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SubscribeDecade of Natural Language Processing in Chronic Pain: A Systematic Review
In recent years, the intersection of Natural Language Processing (NLP) and public health has opened innovative pathways for investigating various domains, including chronic pain in textual datasets. Despite the promise of NLP in chronic pain, the literature is dispersed across various disciplines, and there is a need to consolidate existing knowledge, identify knowledge gaps in the literature, and inform future research directions in this emerging field. This review aims to investigate the state of the research on NLP-based interventions designed for chronic pain research. A search strategy was formulated and executed across PubMed, Web of Science, IEEE Xplore, Scopus, and ACL Anthology to find studies published in English between 2014 and 2024. After screening 132 papers, 26 studies were included in the final review. Key findings from this review underscore the significant potential of NLP techniques to address pressing challenges in chronic pain research. The past 10 years in this field have showcased the utilization of advanced methods (transformers like RoBERTa and BERT) achieving high-performance metrics (e.g., F1>0.8) in classification tasks, while unsupervised approaches like Latent Dirichlet Allocation (LDA) and k-means clustering have proven effective for exploratory analyses. Results also reveal persistent challenges such as limited dataset diversity, inadequate sample sizes, and insufficient representation of underrepresented populations. Future research studies should explore multimodal data validation systems, context-aware mechanistic modeling, and the development of standardized evaluation metrics to enhance reproducibility and equity in chronic pain research.
Depth and Autonomy: A Framework for Evaluating LLM Applications in Social Science Research
Large language models (LLMs) are increasingly utilized by researchers across a wide range of domains, and qualitative social science is no exception; however, this adoption faces persistent challenges, including interpretive bias, low reliability, and weak auditability. We introduce a framework that situates LLM usage along two dimensions, interpretive depth and autonomy, thereby offering a straightforward way to classify LLM applications in qualitative research and to derive practical design recommendations. We present the state of the literature with respect to these two dimensions, based on all published social science papers available on Web of Science that use LLMs as a tool and not strictly as the subject of study. Rather than granting models expansive freedom, our approach encourages researchers to decompose tasks into manageable segments, much as they would when delegating work to capable undergraduate research assistants. By maintaining low levels of autonomy and selectively increasing interpretive depth only where warranted and under supervision, one can plausibly reap the benefits of LLMs while preserving transparency and reliability.
COVID-19 what have we learned? The rise of social machines and connected devices in pandemic management following the concepts of predictive, preventive and personalised medicine
A comprehensive bibliographic review with R statistical methods of the COVID pandemic in PubMed literature and Web of Science Core Collection, supported with Google Scholar search. In addition, a case study review of emerging new approaches in different regions, using medical literature, academic literature, news articles and other reliable data sources. Public responses of mistrust about privacy data misuse differ across countries, depending on the chosen public communication strategy.
What country, university or research institute, performed the best on COVID-19? Bibliometric analysis of scientific literature
In this article, we conduct data mining to discover the countries, universities and companies, produced or collaborated the most research on Covid-19 since the pandemic started. We present some interesting findings, but despite analysing all available records on COVID-19 from the Web of Science Core Collection, we failed to reach any significant conclusions on how the world responded to the COVID-19 pandemic. Therefore, we increased our analysis to include all available data records on pandemics and epidemics from 1900 to 2020. We discover some interesting results on countries, universities and companies, that produced collaborated most the most in research on pandemic and epidemics. Then we compared the results with the analysing on COVID-19 data records. This has created some interesting findings that are explained and graphically visualised in the article.
Sensing technologies and machine learning methods for emotion recognition in autism: Systematic review
Background: Human Emotion Recognition (HER) has been a popular field of study in the past years. Despite the great progresses made so far, relatively little attention has been paid to the use of HER in autism. People with autism are known to face problems with daily social communication and the prototypical interpretation of emotional responses, which are most frequently exerted via facial expressions. This poses significant practical challenges to the application of regular HER systems, which are normally developed for and by neurotypical people. Objective: This study reviews the literature on the use of HER systems in autism, particularly with respect to sensing technologies and machine learning methods, as to identify existing barriers and possible future directions. Methods: We conducted a systematic review of articles published between January 2011 and June 2023 according to the 2020 PRISMA guidelines. Manuscripts were identified through searching Web of Science and Scopus databases. Manuscripts were included when related to emotion recognition, used sensors and machine learning techniques, and involved children with autism, young, or adults. Results: The search yielded 346 articles. A total of 65 publications met the eligibility criteria and were included in the review. Conclusions: Studies predominantly used facial expression techniques as the emotion recognition method. Consequently, video cameras were the most widely used devices across studies, although a growing trend in the use of physiological sensors was observed lately. Happiness, sadness, anger, fear, disgust, and surprise were most frequently addressed. Classical supervised machine learning techniques were primarily used at the expense of unsupervised approaches or more recent deep learning models.
Coconut Libtool: Bridging Textual Analysis Gaps for Non-Programmers
In the era of big and ubiquitous data, professionals and students alike are finding themselves needing to perform a number of textual analysis tasks. Historically, the general lack of statistical expertise and programming skills has stopped many with humanities or social sciences backgrounds from performing and fully benefiting from such analyses. Thus, we introduce Coconut Libtool (www.coconut-libtool.com/), an open-source, web-based application that utilizes state-of-the-art natural language processing (NLP) technologies. Coconut Libtool analyzes text data from customized files and bibliographic databases such as Web of Science, Scopus, and Lens. Users can verify which functions can be performed with the data they have. Coconut Libtool deploys multiple algorithmic NLP techniques at the backend, including topic modeling (LDA, Biterm, and BERTopic algorithms), network graph visualization, keyword lemmatization, and sunburst visualization. Coconut Libtool is the people-first web application designed to be used by professionals, researchers, and students in the information sciences, digital humanities, and computational social sciences domains to promote transparency, reproducibility, accessibility, reciprocity, and responsibility in research practices.
Introducing Three New Benchmark Datasets for Hierarchical Text Classification
Hierarchical Text Classification (HTC) is a natural language processing task with the objective to classify text documents into a set of classes from a structured class hierarchy. Many HTC approaches have been proposed which attempt to leverage the class hierarchy information in various ways to improve classification performance. Machine learning-based classification approaches require large amounts of training data and are most-commonly compared through three established benchmark datasets, which include the Web Of Science (WOS), Reuters Corpus Volume 1 Version 2 (RCV1-V2) and New York Times (NYT) datasets. However, apart from the RCV1-V2 dataset which is well-documented, these datasets are not accompanied with detailed description methodologies. In this paper, we introduce three new HTC benchmark datasets in the domain of research publications which comprise the titles and abstracts of papers from the Web of Science publication database. We first create two baseline datasets which use existing journal-and citation-based classification schemas. Due to the respective shortcomings of these two existing schemas, we propose an approach which combines their classifications to improve the reliability and robustness of the dataset. We evaluate the three created datasets with a clustering-based analysis and show that our proposed approach results in a higher quality dataset where documents that belong to the same class are semantically more similar compared to the other datasets. Finally, we provide the classification performance of four state-of-the-art HTC approaches on these three new datasets to provide baselines for future studies on machine learning-based techniques for scientific publication classification.
Emotion Recognition among Couples: A Survey
Couples' relationships affect the physical health and emotional well-being of partners. Automatically recognizing each partner's emotions could give a better understanding of their individual emotional well-being, enable interventions and provide clinical benefits. In the paper, we summarize and synthesize works that have focused on developing and evaluating systems to automatically recognize the emotions of each partner based on couples' interaction or conversation contexts. We identified 28 articles from IEEE, ACM, Web of Science, and Google Scholar that were published between 2010 and 2021. We detail the datasets, features, algorithms, evaluation, and results of each work as well as present main themes. We also discuss current challenges, research gaps and propose future research directions. In summary, most works have used audio data collected from the lab with annotations done by external experts and used supervised machine learning approaches for binary classification of positive and negative affect. Performance results leave room for improvement with significant research gaps such as no recognition using data from daily life. This survey will enable new researchers to get an overview of this field and eventually enable the development of emotion recognition systems to inform interventions to improve the emotional well-being of couples.
Improving reference mining in patents with BERT
In this paper we address the challenge of extracting scientific references from patents. We approach the problem as a sequence labelling task and investigate the merits of BERT models to the extraction of these long sequences. References in patents to scientific literature are relevant to study the connection between science and industry. Most prior work only uses the front-page citations for this analysis, which are provided in the metadata of patent archives. In this paper we build on prior work using Conditional Random Fields (CRF) and Flair for reference extraction. We improve the quality of the training data and train three BERT-based models on the labelled data (BERT, bioBERT, sciBERT). We find that the improved training data leads to a large improvement in the quality of the trained models. In addition, the BERT models beat CRF and Flair, with recall scores around 97% obtained with cross validation. With the best model we label a large collection of 33 thousand patents, extract the citations, and match them to publications in the Web of Science database. We extract 50% more references than with the old training data and methods: 735 thousand references in total. With these patent-publication links, follow-up research will further analyze which types of scientific work lead to inventions.
A Survey for Large Language Models in Biomedicine
Recent breakthroughs in large language models (LLMs) offer unprecedented natural language understanding and generation capabilities. However, existing surveys on LLMs in biomedicine often focus on specific applications or model architectures, lacking a comprehensive analysis that integrates the latest advancements across various biomedical domains. This review, based on an analysis of 484 publications sourced from databases including PubMed, Web of Science, and arXiv, provides an in-depth examination of the current landscape, applications, challenges, and prospects of LLMs in biomedicine, distinguishing itself by focusing on the practical implications of these models in real-world biomedical contexts. Firstly, we explore the capabilities of LLMs in zero-shot learning across a broad spectrum of biomedical tasks, including diagnostic assistance, drug discovery, and personalized medicine, among others, with insights drawn from 137 key studies. Then, we discuss adaptation strategies of LLMs, including fine-tuning methods for both uni-modal and multi-modal LLMs to enhance their performance in specialized biomedical contexts where zero-shot fails to achieve, such as medical question answering and efficient processing of biomedical literature. Finally, we discuss the challenges that LLMs face in the biomedicine domain including data privacy concerns, limited model interpretability, issues with dataset quality, and ethics due to the sensitive nature of biomedical data, the need for highly reliable model outputs, and the ethical implications of deploying AI in healthcare. To address these challenges, we also identify future research directions of LLM in biomedicine including federated learning methods to preserve data privacy and integrating explainable AI methodologies to enhance the transparency of LLMs.
Towards a Science of Scaling Agent Systems
Agents, language model (LM)-based systems that are capable of reasoning, planning, and acting are becoming the dominant paradigm for real-world AI applications. Despite this widespread adoption, the principles that determine their performance remain underexplored, leaving practitioners to rely on heuristics rather than principled design choices. We address this gap by deriving quantitative scaling principles for agent systems. We evaluate this across four diverse benchmarks: Finance-Agent, BrowseComp-Plus, PlanCraft, and Workbench. Using five canonical architectures (Single, Independent, Centralized, Decentralized, Hybrid) instantiated across three LLM families, we perform a controlled evaluation spanning 180 configurations with standardized tools and token budgets. We derive a predictive model using empirical coordination metrics, including efficiency, overhead, error amplification, and redundancy, that achieves cross-validated R^2=0.513. We identify three dominant effects: (1) a tool-coordination trade-off: under fixed computational budgets, tool-heavy tasks suffer disproportionately from multi-agent overhead. (2) a capability saturation: coordination yields diminishing or negative returns (beta=-0.408, p<0.001) once single-agent baselines exceed ~45%. (3) topology-dependent error amplification: independent agents amplify errors 17.2x through unchecked propagation, while centralized coordination contains this to 4.4x. Centralized coordination improves performance by 80.9% on parallelizable tasks like financial reasoning, while decentralized coordination excels on dynamic web navigation (+9.2% vs. +0.2%). Yet for sequential reasoning tasks, all multi-agent variants degraded performance by 39-70%. The framework predicts the optimal coordination strategy for 87% of held-out configurations, providing a predictive principle of agentic scaling based on measurable task properties.
Assessing In-context Learning and Fine-tuning for Topic Classification of German Web Data
Researchers in the political and social sciences often rely on classification models to analyze trends in information consumption by examining browsing histories of millions of webpages. Automated scalable methods are necessary due to the impracticality of manual labeling. In this paper, we model the detection of topic-related content as a binary classification task and compare the accuracy of fine-tuned pre-trained encoder models against in-context learning strategies. Using only a few hundred annotated data points per topic, we detect content related to three German policies in a database of scraped webpages. We compare multilingual and monolingual models, as well as zero and few-shot approaches, and investigate the impact of negative sampling strategies and the combination of URL & content-based features. Our results show that a small sample of annotated data is sufficient to train an effective classifier. Fine-tuning encoder-based models yields better results than in-context learning. Classifiers using both URL & content-based features perform best, while using URLs alone provides adequate results when content is unavailable.
The Falcon Series of Open Language Models
We introduce the Falcon series: 7B, 40B, and 180B parameters causal decoder-only models trained on a diverse high-quality corpora predominantly assembled from web data. The largest model, Falcon-180B, has been trained on over 3.5 trillion tokens of text--the largest openly documented pretraining run. Falcon-180B significantly outperforms models such as PaLM or Chinchilla, and improves upon concurrently developed models such as LLaMA 2 or Inflection-1. It nears the performance of PaLM-2-Large at a reduced pretraining and inference cost, making it, to our knowledge, one of the three best language models in the world along with GPT-4 and PaLM-2-Large. We report detailed evaluations, as well as a deep dive into the methods and custom tooling employed to pretrain Falcon. Notably, we report on our custom distributed training codebase, allowing us to efficiently pretrain these models on up to 4,096 A100s on cloud AWS infrastructure with limited interconnect. We release a 600B tokens extract of our web dataset, as well as the Falcon-7/40/180B models under a permissive license to foster open-science and accelerate the development of an open ecosystem of large language models.
Large Language Models for Automated Open-domain Scientific Hypotheses Discovery
Hypothetical induction is recognized as the main reasoning type when scientists make observations about the world and try to propose hypotheses to explain those observations. Past research on hypothetical induction is under a constrained setting: (1) the observation annotations in the dataset are carefully manually handpicked sentences (resulting in a close-domain setting); and (2) the ground truth hypotheses are mostly commonsense knowledge, making the task less challenging. In this work, we tackle these problems by proposing the first dataset for social science academic hypotheses discovery, with the final goal to create systems that automatically generate valid, novel, and helpful scientific hypotheses, given only a pile of raw web corpus. Unlike previous settings, the new dataset requires (1) using open-domain data (raw web corpus) as observations; and (2) proposing hypotheses even new to humanity. A multi-module framework is developed for the task, including three different feedback mechanisms to boost performance, which exhibits superior performance in terms of both GPT-4 based and expert-based evaluation. To the best of our knowledge, this is the first work showing that LLMs are able to generate novel (''not existing in literature'') and valid (''reflecting reality'') scientific hypotheses.
Evaluation of Word Embeddings for the Social Sciences
Word embeddings are an essential instrument in many NLP tasks. Most available resources are trained on general language from Web corpora or Wikipedia dumps. However, word embeddings for domain-specific language are rare, in particular for the social science domain. Therefore, in this work, we describe the creation and evaluation of word embedding models based on 37,604 open-access social science research papers. In the evaluation, we compare domain-specific and general language models for (i) language coverage, (ii) diversity, and (iii) semantic relationships. We found that the created domain-specific model, even with a relatively small vocabulary size, covers a large part of social science concepts, their neighborhoods are diverse in comparison to more general models. Across all relation types, we found a more extensive coverage of semantic relationships.
Galaxy Zoo: Clump Scout -- Design and first application of a two-dimensional aggregation tool for citizen science
Galaxy Zoo: Clump Scout is a web-based citizen science project designed to identify and spatially locate giant star forming clumps in galaxies that were imaged by the Sloan Digital Sky Survey Legacy Survey. We present a statistically driven software framework that is designed to aggregate two-dimensional annotations of clump locations provided by multiple independent Galaxy Zoo: Clump Scout volunteers and generate a consensus label that identifies the locations of probable clumps within each galaxy. The statistical model our framework is based on allows us to assign false-positive probabilities to each of the clumps we identify, to estimate the skill levels of each of the volunteers who contribute to Galaxy Zoo: Clump Scout and also to quantitatively assess the reliability of the consensus labels that are derived for each subject. We apply our framework to a dataset containing 3,561,454 two-dimensional points, which constitute 1,739,259 annotations of 85,286 distinct subjects provided by 20,999 volunteers. Using this dataset, we identify 128,100 potential clumps distributed among 44,126 galaxies. This dataset can be used to study the prevalence and demographics of giant star forming clumps in low-redshift galaxies. The code for our aggregation software framework is publicly available at: https://github.com/ou-astrophysics/BoxAggregator
Brilla AI: AI Contestant for the National Science and Maths Quiz
The African continent lacks enough qualified teachers which hampers the provision of adequate learning support. An AI could potentially augment the efforts of the limited number of teachers, leading to better learning outcomes. Towards that end, this work describes and evaluates the first key output for the NSMQ AI Grand Challenge, which proposes a robust, real-world benchmark for such an AI: "Build an AI to compete live in Ghana's National Science and Maths Quiz (NSMQ) competition and win - performing better than the best contestants in all rounds and stages of the competition". The NSMQ is an annual live science and mathematics competition for senior secondary school students in Ghana in which 3 teams of 2 students compete by answering questions across biology, chemistry, physics, and math in 5 rounds over 5 progressive stages until a winning team is crowned for that year. In this work, we built Brilla AI, an AI contestant that we deployed to unofficially compete remotely and live in the Riddles round of the 2023 NSMQ Grand Finale, the first of its kind in the 30-year history of the competition. Brilla AI is currently available as a web app that livestreams the Riddles round of the contest, and runs 4 machine learning systems: (1) speech to text (2) question extraction (3) question answering and (4) text to speech that work together in real-time to quickly and accurately provide an answer, and then say it with a Ghanaian accent. In its debut, our AI answered one of the 4 riddles ahead of the 3 human contesting teams, unofficially placing second (tied). Improvements and extensions of this AI could potentially be deployed to offer science tutoring to students and eventually enable millions across Africa to have one-on-one learning interactions, democratizing science education.
Voice Evaluation of Reasoning Ability: Diagnosing the Modality-Induced Performance Gap
We present Voice Evaluation of Reasoning Ability (VERA), a benchmark for evaluating reasoning ability in voice-interactive systems under real-time conversational constraints. VERA comprises 2,931 voice-native episodes derived from established text benchmarks and organized into five tracks (Math, Web, Science, Long-Context, Factual). Each item is adapted for speech interaction while preserving reasoning difficulty. VERA enables direct text-voice comparison within model families and supports analysis of how architectural choices affect reliability. We assess 12 contemporary voice systems alongside strong text baselines and observe large, consistent modality gaps: on competition mathematics a leading text model attains 74.8% accuracy while its voice counterpart reaches 6.1%; macro-averaged across tracks the best text models achieve 54.0% versus 11.3% for voice. Latency-accuracy analyses reveal a low-latency plateau, where fast voice systems cluster around ~10% accuracy, while approaching text performance requires sacrificing real-time interaction. Diagnostic experiments indicate that common mitigations are insufficient. Increasing "thinking time" yields negligible gains; a decoupled cascade that separates reasoning from narration improves accuracy but still falls well short of text and introduces characteristic grounding/consistency errors. Failure analyses further show distinct error signatures across native streaming, end-to-end, and cascade designs. VERA provides a reproducible testbed and targeted diagnostics for architectures that decouple thinking from speaking, offering a principled way to measure progress toward real-time voice assistants that are both fluent and reliably reasoned.
3D radio data visualisation in open science platforms for next-generation observatories
Next-generation telescopes will bring groundbreaking discoveries but they will also present new technological challenges. The Square Kilometre Array Observatory (SKAO) will be one of the most demanding scientific infrastructures, with a projected data output of 700 PB per year to be distributed to a network of SKA Regional Centres. Current tools are not fully suited to manage such massive data volumes, therefore, new research is required to transform science archives from data providers into service providers. In this paper we examine how a science archive can deliver advanced visualisation capabilities for the SKA science archive. In particular, we have conducted a thorough exploration of existing visualisation software for astronomy and other fields to identify tools capable of addressing Big Data requirements. Using selected technologies, we have developed a prototype archive that provides access to interactive visualisations of 3D radio data through web-based interfaces, adhering to International Virtual Observatory Alliance (IVOA) recommendations to favour interoperability and Open Science practices. In addition, we discuss how current IVOA recommendations support these visualisation capabilities and how they could be expanded. Our prototype archive includes a service to generate 3D models on the fly as a server operation, enabling remote visualisations in a flexible manner; for instance, a set of parameters can be used to customise the models and their visualisation. We have used SKA precursor and pathfinder data to test its usability and scalability, concluding that remote visualisation is a viable solution for handling high-volume data. However, our prototype is constrained by memory limitations, requiring techniques to reduce memory usage.
Newswire: A Large-Scale Structured Database of a Century of Historical News
In the U.S. historically, local newspapers drew their content largely from newswires like the Associated Press. Historians argue that newswires played a pivotal role in creating a national identity and shared understanding of the world, but there is no comprehensive archive of the content sent over newswires. We reconstruct such an archive by applying a customized deep learning pipeline to hundreds of terabytes of raw image scans from thousands of local newspapers. The resulting dataset contains 2.7 million unique public domain U.S. newswire articles, written between 1878 and 1977. Locations in these articles are georeferenced, topics are tagged using customized neural topic classification, named entities are recognized, and individuals are disambiguated to Wikipedia using a novel entity disambiguation model. To construct the Newswire dataset, we first recognize newspaper layouts and transcribe around 138 millions structured article texts from raw image scans. We then use a customized neural bi-encoder model to de-duplicate reproduced articles, in the presence of considerable abridgement and noise, quantifying how widely each article was reproduced. A text classifier is used to ensure that we only include newswire articles, which historically are in the public domain. The structured data that accompany the texts provide rich information about the who (disambiguated individuals), what (topics), and where (georeferencing) of the news that millions of Americans read over the course of a century. We also include Library of Congress metadata information about the newspapers that ran the articles on their front pages. The Newswire dataset is useful both for large language modeling - expanding training data beyond what is available from modern web texts - and for studying a diversity of questions in computational linguistics, social science, and the digital humanities.
VideoPrism: A Foundational Visual Encoder for Video Understanding
We introduce VideoPrism, a general-purpose video encoder that tackles diverse video understanding tasks with a single frozen model. We pretrain VideoPrism on a heterogeneous corpus containing 36M high-quality video-caption pairs and 582M video clips with noisy parallel text (e.g., ASR transcripts). The pretraining approach improves upon masked autoencoding by global-local distillation of semantic video embeddings and a token shuffling scheme, enabling VideoPrism to focus primarily on the video modality while leveraging the invaluable text associated with videos. We extensively test VideoPrism on four broad groups of video understanding tasks, from web video question answering to CV for science, achieving state-of-the-art performance on 30 out of 33 video understanding benchmarks.
OCRVerse: Towards Holistic OCR in End-to-End Vision-Language Models
The development of large vision language models drives the demand for managing, and applying massive amounts of multimodal data, making OCR technology, which extracts information from visual images, increasingly popular. However, existing OCR methods primarily focus on recognizing text elements from images or scanned documents (Text-centric OCR), neglecting the identification of visual elements from visually information-dense image sources (Vision-centric OCR), such as charts, web pages and science plots. In reality, these visually information-dense images are widespread on the internet and have significant real-world application value, such as data visualization and web page analysis. In this technical report, we propose OCRVerse, the first holistic OCR method in end-to-end manner that enables unified text-centric OCR and vision-centric OCR. To this end, we constructe comprehensive data engineering to cover a wide range of text-centric documents, such as newspapers, magazines and books, as well as vision-centric rendered composites, including charts, web pages and scientific plots. Moreover, we propose a two-stage SFT-RL multi-domain training method for OCRVerse. SFT directly mixes cross-domain data to train and establish initial domain knowledge, while RL focuses on designing personalized reward strategies for the characteristics of each domain. Specifically, since different domains require various output formats and expected outputs, we provide sufficient flexibility in the RL stage to customize flexible reward signals for each domain, thereby improving cross-domain fusion and avoiding data conflicts. Experimental results demonstrate the effectiveness of OCRVerse, achieving competitive results across text-centric and vision-centric data types, even comparable to large-scale open-source and closed-source models.
Science Hierarchography: Hierarchical Organization of Science Literature
Scientific knowledge is growing rapidly, making it challenging to track progress and high-level conceptual links across broad disciplines. While existing tools like citation networks and search engines make it easy to access a few related papers, they fundamentally lack the flexible abstraction needed to represent the density of activity in various scientific subfields. We motivate SCIENCE HIERARCHOGRAPHY, the goal of organizing scientific literature into a high-quality hierarchical structure that allows for the categorization of scientific work across varying levels of abstraction, from very broad fields to very specific studies. Such a representation can provide insights into which fields are well-explored and which are under-explored. To achieve the goals of SCIENCE HIERARCHOGRAPHY, we develop a range of algorithms. Our primary approach combines fast embedding-based clustering with LLM-based prompting to balance the computational efficiency of embedding methods with the semantic precision offered by LLM prompting. We demonstrate that this approach offers the best trade-off between quality and speed compared to methods that heavily rely on LLM prompting, such as iterative tree construction with LLMs. To better reflect the interdisciplinary and multifaceted nature of research papers, our hierarchy captures multiple dimensions of categorization beyond simple topic labels. We evaluate the utility of our framework by assessing how effectively an LLM-based agent can locate target papers using the hierarchy. Results show that this structured approach enhances interpretability, supports trend discovery, and offers an alternative pathway for exploring scientific literature beyond traditional search methods. Code, data and demo: https://github.com/JHU-CLSP/science-hierarchography{https://github.com/JHU-CLSP/science-hierarchography}
Knowledge Graph in Astronomical Research with Large Language Models: Quantifying Driving Forces in Interdisciplinary Scientific Discovery
Identifying and predicting the factors that contribute to the success of interdisciplinary research is crucial for advancing scientific discovery. However, there is a lack of methods to quantify the integration of new ideas and technological advancements in astronomical research and how these new technologies drive further scientific breakthroughs. Large language models, with their ability to extract key concepts from vast literature beyond keyword searches, provide a new tool to quantify such processes. In this study, we extracted concepts in astronomical research from 297,807 publications between 1993 and 2024 using large language models, resulting in a set of 24,939 concepts. These concepts were then used to form a knowledge graph, where the link strength between any two concepts was determined by their relevance through the citation-reference relationships. By calculating this relevance across different time periods, we quantified the impact of numerical simulations and machine learning on astronomical research. The knowledge graph demonstrates two phases of development: a phase where the technology was integrated and another where the technology was explored in scientific discovery. The knowledge graph reveals that despite machine learning has made much inroad in astronomy, there is currently a lack of new concept development at the intersection of AI and Astronomy, which may be the current bottleneck preventing machine learning from further transforming the field of astronomy.
Knowledge Navigator: LLM-guided Browsing Framework for Exploratory Search in Scientific Literature
The exponential growth of scientific literature necessitates advanced tools for effective knowledge exploration. We present Knowledge Navigator, a system designed to enhance exploratory search abilities by organizing and structuring the retrieved documents from broad topical queries into a navigable, two-level hierarchy of named and descriptive scientific topics and subtopics. This structured organization provides an overall view of the research themes in a domain, while also enabling iterative search and deeper knowledge discovery within specific subtopics by allowing users to refine their focus and retrieve additional relevant documents. Knowledge Navigator combines LLM capabilities with cluster-based methods to enable an effective browsing method. We demonstrate our approach's effectiveness through automatic and manual evaluations on two novel benchmarks, CLUSTREC-COVID and SCITOC. Our code, prompts, and benchmarks are made publicly available.
What's In Your Field? Mapping Scientific Research with Knowledge Graphs and Large Language Models
The scientific literature's exponential growth makes it increasingly challenging to navigate and synthesize knowledge across disciplines. Large language models (LLMs) are powerful tools for understanding scientific text, but they fail to capture detailed relationships across large bodies of work. Unstructured approaches, like retrieval augmented generation, can sift through such corpora to recall relevant facts; however, when millions of facts influence the answer, unstructured approaches become cost prohibitive. Structured representations offer a natural complement -- enabling systematic analysis across the whole corpus. Recent work enhances LLMs with unstructured or semistructured representations of scientific concepts; to complement this, we try extracting structured representations using LLMs. By combining LLMs' semantic understanding with a schema of scientific concepts, we prototype a system that answers precise questions about the literature as a whole. Our schema applies across scientific fields and we extract concepts from it using only 20 manually annotated abstracts. To demonstrate the system, we extract concepts from 30,000 papers on arXiv spanning astrophysics, fluid dynamics, and evolutionary biology. The resulting database highlights emerging trends and, by visualizing the knowledge graph, offers new ways to explore the ever-growing landscape of scientific knowledge. Demo: abby101/surveyor-0 on HF Spaces. Code: https://github.com/chiral-carbon/kg-for-science.
Meaning at the Planck scale? Contextualized word embeddings for doing history, philosophy, and sociology of science
This paper explores the potential of contextualized word embeddings (CWEs) as a new tool in the history, philosophy, and sociology of science (HPSS) for studying contextual and evolving meanings of scientific concepts. Using the term "Planck" as a test case, I evaluate five BERT-based models with varying degrees of domain-specific pretraining, including my custom model Astro-HEP-BERT, trained on the Astro-HEP Corpus, a dataset containing 21.84 million paragraphs from 600,000 articles in astrophysics and high-energy physics. For this analysis, I compiled two labeled datasets: (1) the Astro-HEP-Planck Corpus, consisting of 2,900 labeled occurrences of "Planck" sampled from 1,500 paragraphs in the Astro-HEP Corpus, and (2) a physics-related Wikipedia dataset comprising 1,186 labeled occurrences of "Planck" across 885 paragraphs. Results demonstrate that the domain-adapted models outperform the general-purpose ones in disambiguating the target term, predicting its known meanings, and generating high-quality sense clusters, as measured by a novel purity indicator I developed. Additionally, this approach reveals semantic shifts in the target term over three decades in the unlabeled Astro-HEP Corpus, highlighting the emergence of the Planck space mission as a dominant sense. The study underscores the importance of domain-specific pretraining for analyzing scientific language and demonstrates the cost-effectiveness of adapting pretrained models for HPSS research. By offering a scalable and transferable method for modeling the meanings of scientific concepts, CWEs open up new avenues for investigating the socio-historical dynamics of scientific discourses.
A large collection of bioinformatics question-query pairs over federated knowledge graphs: methodology and applications
Background. In the last decades, several life science resources have structured data using the same framework and made these accessible using the same query language to facilitate interoperability. Knowledge graphs have seen increased adoption in bioinformatics due to their advantages for representing data in a generic graph format. For example, yummydata.org catalogs more than 60 knowledge graphs accessible through SPARQL, a technical query language. Although SPARQL allows powerful, expressive queries, even across physically distributed knowledge graphs, formulating such queries is a challenge for most users. Therefore, to guide users in retrieving the relevant data, many of these resources provide representative examples. These examples can also be an important source of information for machine learning, if a sufficiently large number of examples are provided and published in a common, machine-readable and standardized format across different resources. Findings. We introduce a large collection of human-written natural language questions and their corresponding SPARQL queries over federated bioinformatics knowledge graphs (KGs) collected for several years across different research groups at the SIB Swiss Institute of Bioinformatics. The collection comprises more than 1000 example questions and queries, including 65 federated queries. We propose a methodology to uniformly represent the examples with minimal metadata, based on existing standards. Furthermore, we introduce an extensive set of open-source applications, including query graph visualizations and smart query editors, easily reusable by KG maintainers who adopt the proposed methodology. Conclusions. We encourage the community to adopt and extend the proposed methodology, towards richer KG metadata and improved Semantic Web services.
Mapping the changing structure of science through diachronic periodical embeddings
Understanding the changing structure of science over time is essential to elucidating how science evolves. We develop diachronic embeddings of scholarly periodicals to quantify "semantic changes" of periodicals across decades, allowing us to track the evolution of research topics and identify rapidly developing fields. By mapping periodicals within a physical-life-health triangle, we reveal an evolving interdisciplinary science landscape, finding an overall trend toward specialization for most periodicals but increasing interdisciplinarity for bioscience periodicals. Analyzing a periodical's trajectory within this triangle over time allows us to visualize how its research focus shifts. Furthermore, by monitoring the formation of local clusters of periodicals, we can identify emerging research topics such as AIDS research and nanotechnology in the 1980s. Our work offers novel quantification in the science of science and provides a quantitative lens to examine the evolution of science, which may facilitate future investigations into the emergence and development of research fields.
'Don't Get Too Technical with Me': A Discourse Structure-Based Framework for Science Journalism
Science journalism refers to the task of reporting technical findings of a scientific paper as a less technical news article to the general public audience. We aim to design an automated system to support this real-world task (i.e., automatic science journalism) by 1) introducing a newly-constructed and real-world dataset (SciTechNews), with tuples of a publicly-available scientific paper, its corresponding news article, and an expert-written short summary snippet; 2) proposing a novel technical framework that integrates a paper's discourse structure with its metadata to guide generation; and, 3) demonstrating with extensive automatic and human experiments that our framework outperforms other baseline methods (e.g. Alpaca and ChatGPT) in elaborating a content plan meaningful for the target audience, simplifying the information selected, and producing a coherent final report in a layman's style.
Evolution and Transformation of Scientific Knowledge over the Sphaera Corpus: A Network Study
We investigated the evolution and transformation of scientific knowledge in the early modern period, analyzing more than 350 different editions of textbooks used for teaching astronomy in European universities from the late fifteenth century to mid-seventeenth century. These historical sources constitute the Sphaera Corpus. By examining different semantic relations among individual parts of each edition on record, we built a multiplex network consisting of six layers, as well as the aggregated network built from the superposition of all the layers. The network analysis reveals the emergence of five different communities. The contribution of each layer in shaping the communities and the properties of each community are studied. The most influential books in the corpus are found by calculating the average age of all the out-going and in-coming links for each book. A small group of editions is identified as a transmitter of knowledge as they bridge past knowledge to the future through a long temporal interval. Our analysis, moreover, identifies the most disruptive books. These books introduce new knowledge that is then adopted by almost all the books published afterwards until the end of the whole period of study. The historical research on the content of the identified books, as an empirical test, finally corroborates the results of all our analyses.
An MLCommons Scientific Benchmarks Ontology
Scientific machine learning research spans diverse domains and data modalities, yet existing benchmark efforts remain siloed and lack standardization. This makes novel and transformative applications of machine learning to critical scientific use-cases more fragmented and less clear in pathways to impact. This paper introduces an ontology for scientific benchmarking developed through a unified, community-driven effort that extends the MLCommons ecosystem to cover physics, chemistry, materials science, biology, climate science, and more. Building on prior initiatives such as XAI-BENCH, FastML Science Benchmarks, PDEBench, and the SciMLBench framework, our effort consolidates a large set of disparate benchmarks and frameworks into a single taxonomy of scientific, application, and system-level benchmarks. New benchmarks can be added through an open submission workflow coordinated by the MLCommons Science Working Group and evaluated against a six-category rating rubric that promotes and identifies high-quality benchmarks, enabling stakeholders to select benchmarks that meet their specific needs. The architecture is extensible, supporting future scientific and AI/ML motifs, and we discuss methods for identifying emerging computing patterns for unique scientific workloads. The MLCommons Science Benchmarks Ontology provides a standardized, scalable foundation for reproducible, cross-domain benchmarking in scientific machine learning. A companion webpage for this work has also been developed as the effort evolves: https://mlcommons-science.github.io/benchmark/
Modeling Information Change in Science Communication with Semantically Matched Paraphrases
Whether the media faithfully communicate scientific information has long been a core issue to the science community. Automatically identifying paraphrased scientific findings could enable large-scale tracking and analysis of information changes in the science communication process, but this requires systems to understand the similarity between scientific information across multiple domains. To this end, we present the SCIENTIFIC PARAPHRASE AND INFORMATION CHANGE DATASET (SPICED), the first paraphrase dataset of scientific findings annotated for degree of information change. SPICED contains 6,000 scientific finding pairs extracted from news stories, social media discussions, and full texts of original papers. We demonstrate that SPICED poses a challenging task and that models trained on SPICED improve downstream performance on evidence retrieval for fact checking of real-world scientific claims. Finally, we show that models trained on SPICED can reveal large-scale trends in the degrees to which people and organizations faithfully communicate new scientific findings. Data, code, and pre-trained models are available at http://www.copenlu.com/publication/2022_emnlp_wright/.
Higher-Order Knowledge Representations for Agentic Scientific Reasoning
Scientific inquiry requires systems-level reasoning that integrates heterogeneous experimental data, cross-domain knowledge, and mechanistic evidence into coherent explanations. While Large Language Models (LLMs) offer inferential capabilities, they often depend on retrieval-augmented contexts that lack structural depth. Traditional Knowledge Graphs (KGs) attempt to bridge this gap, yet their pairwise constraints fail to capture the irreducible higher-order interactions that govern emergent physical behavior. To address this, we introduce a methodology for constructing hypergraph-based knowledge representations that faithfully encode multi-entity relationships. Applied to a corpus of ~1,100 manuscripts on biocomposite scaffolds, our framework constructs a global hypergraph of 161,172 nodes and 320,201 hyperedges, revealing a scale-free topology (power law exponent ~1.23) organized around highly connected conceptual hubs. This representation prevents the combinatorial explosion typical of pairwise expansions and explicitly preserves the co-occurrence context of scientific formulations. We further demonstrate that equipping agentic systems with hypergraph traversal tools, specifically using node-intersection constraints, enables them to bridge semantically distant concepts. By exploiting these higher-order pathways, the system successfully generates grounded mechanistic hypotheses for novel composite materials, such as linking cerium oxide to PCL scaffolds via chitosan intermediates. This work establishes a "teacherless" agentic reasoning system where hypergraph topology acts as a verifiable guardrail, accelerating scientific discovery by uncovering relationships obscured by traditional graph methods.
Fact or Fiction: Verifying Scientific Claims
We introduce scientific claim verification, a new task to select abstracts from the research literature containing evidence that SUPPORTS or REFUTES a given scientific claim, and to identify rationales justifying each decision. To study this task, we construct SciFact, a dataset of 1.4K expert-written scientific claims paired with evidence-containing abstracts annotated with labels and rationales. We develop baseline models for SciFact, and demonstrate that simple domain adaptation techniques substantially improve performance compared to models trained on Wikipedia or political news. We show that our system is able to verify claims related to COVID-19 by identifying evidence from the CORD-19 corpus. Our experiments indicate that SciFact will provide a challenging testbed for the development of new systems designed to retrieve and reason over corpora containing specialized domain knowledge. Data and code for this new task are publicly available at https://github.com/allenai/scifact. A leaderboard and COVID-19 fact-checking demo are available at https://scifact.apps.allenai.org.
Accelerating Scientific Discovery with Generative Knowledge Extraction, Graph-Based Representation, and Multimodal Intelligent Graph Reasoning
Leveraging generative Artificial Intelligence (AI), we have transformed a dataset comprising 1,000 scientific papers into an ontological knowledge graph. Through an in-depth structural analysis, we have calculated node degrees, identified communities and connectivities, and evaluated clustering coefficients and betweenness centrality of pivotal nodes, uncovering fascinating knowledge architectures. The graph has an inherently scale-free nature, is highly connected, and can be used for graph reasoning by taking advantage of transitive and isomorphic properties that reveal unprecedented interdisciplinary relationships that can be used to answer queries, identify gaps in knowledge, propose never-before-seen material designs, and predict material behaviors. We compute deep node embeddings for combinatorial node similarity ranking for use in a path sampling strategy links dissimilar concepts that have previously not been related. One comparison revealed structural parallels between biological materials and Beethoven's 9th Symphony, highlighting shared patterns of complexity through isomorphic mapping. In another example, the algorithm proposed a hierarchical mycelium-based composite based on integrating path sampling with principles extracted from Kandinsky's 'Composition VII' painting. The resulting material integrates an innovative set of concepts that include a balance of chaos/order, adjustable porosity, mechanical strength, and complex patterned chemical functionalization. We uncover other isomorphisms across science, technology and art, revealing a nuanced ontology of immanence that reveal a context-dependent heterarchical interplay of constituents. Graph-based generative AI achieves a far higher degree of novelty, explorative capacity, and technical detail, than conventional approaches and establishes a widely useful framework for innovation by revealing hidden connections.
Persistent homology of the cosmic web. I: Hierarchical topology in ΛCDM cosmologies
Using a set of LambdaCDM simulations of cosmic structure formation, we study the evolving connectivity and changing topological structure of the cosmic web using state-of-the-art tools of multiscale topological data analysis (TDA). We follow the development of the cosmic web topology in terms of the evolution of Betti number curves and feature persistence diagrams of the three (topological) classes of structural features: matter concentrations, filaments and tunnels, and voids. The Betti curves specify the prominence of features as a function of density level, and their evolution with cosmic epoch reflects the changing network connections between these structural features. The persistence diagrams quantify the longevity and stability of topological features. In this study we establish, for the first time, the link between persistence diagrams, the features they show, and the gravitationally driven cosmic structure formation process. By following the diagrams' development over cosmic time, the link between the multiscale topology of the cosmic web and the hierarchical buildup of cosmic structure is established. The sharp apexes in the diagrams are intimately related to key transitions in the structure formation process. The apex in the matter concentration diagrams coincides with the density level at which, typically, they detach from the Hubble expansion and begin to collapse. At that level many individual islands merge to form the network of the cosmic web and a large number of filaments and tunnels emerge to establish its connecting bridges. The location trends of the apex possess a self-similar character that can be related to the cosmic web's hierarchical buildup. We find that persistence diagrams provide a significantly higher and more profound level of information on the structure formation process than more global summary statistics like Euler characteristic or Betti numbers.
Galactica: A Large Language Model for Science
Information overload is a major obstacle to scientific progress. The explosive growth in scientific literature and data has made it ever harder to discover useful insights in a large mass of information. Today scientific knowledge is accessed through search engines, but they are unable to organize scientific knowledge alone. In this paper we introduce Galactica: a large language model that can store, combine and reason about scientific knowledge. We train on a large scientific corpus of papers, reference material, knowledge bases and many other sources. We outperform existing models on a range of scientific tasks. On technical knowledge probes such as LaTeX equations, Galactica outperforms the latest GPT-3 by 68.2% versus 49.0%. Galactica also performs well on reasoning, outperforming Chinchilla on mathematical MMLU by 41.3% to 35.7%, and PaLM 540B on MATH with a score of 20.4% versus 8.8%. It also sets a new state-of-the-art on downstream tasks such as PubMedQA and MedMCQA dev of 77.6% and 52.9%. And despite not being trained on a general corpus, Galactica outperforms BLOOM and OPT-175B on BIG-bench. We believe these results demonstrate the potential for language models as a new interface for science. We open source the model for the benefit of the scientific community.
MatKB: Semantic Search for Polycrystalline Materials Synthesis Procedures
In this paper, we present a novel approach to knowledge extraction and retrieval using Natural Language Processing (NLP) techniques for material science. Our goal is to automatically mine structured knowledge from millions of research articles in the field of polycrystalline materials and make it easily accessible to the broader community. The proposed method leverages NLP techniques such as entity recognition and document classification to extract relevant information and build an extensive knowledge base, from a collection of 9.5 Million publications. The resulting knowledge base is integrated into a search engine, which enables users to search for information about specific materials, properties, and experiments with greater precision than traditional search engines like Google. We hope our results can enable material scientists quickly locate desired experimental procedures, compare their differences, and even inspire them to design new experiments. Our website will be available at Github https://github.com/Xianjun-Yang/PcMSP.git soon.
CRAWLDoc: A Dataset for Robust Ranking of Bibliographic Documents
Publication databases rely on accurate metadata extraction from diverse web sources, yet variations in web layouts and data formats present challenges for metadata providers. This paper introduces CRAWLDoc, a new method for contextual ranking of linked web documents. Starting with a publication's URL, such as a digital object identifier, CRAWLDoc retrieves the landing page and all linked web resources, including PDFs, ORCID profiles, and supplementary materials. It embeds these resources, along with anchor texts and the URLs, into a unified representation. For evaluating CRAWLDoc, we have created a new, manually labeled dataset of 600 publications from six top publishers in computer science. Our method CRAWLDoc demonstrates a robust and layout-independent ranking of relevant documents across publishers and data formats. It lays the foundation for improved metadata extraction from web documents with various layouts and formats. Our source code and dataset can be accessed at https://github.com/FKarl/CRAWLDoc.
A Search Engine for Discovery of Scientific Challenges and Directions
Keeping track of scientific challenges, advances and emerging directions is a fundamental part of research. However, researchers face a flood of papers that hinders discovery of important knowledge. In biomedicine, this directly impacts human lives. To address this problem, we present a novel task of extraction and search of scientific challenges and directions, to facilitate rapid knowledge discovery. We construct and release an expert-annotated corpus of texts sampled from full-length papers, labeled with novel semantic categories that generalize across many types of challenges and directions. We focus on a large corpus of interdisciplinary work relating to the COVID-19 pandemic, ranging from biomedicine to areas such as AI and economics. We apply a model trained on our data to identify challenges and directions across the corpus and build a dedicated search engine. In experiments with 19 researchers and clinicians using our system, we outperform a popular scientific search engine in assisting knowledge discovery. Finally, we show that models trained on our resource generalize to the wider biomedical domain and to AI papers, highlighting its broad utility. We make our data, model and search engine publicly available. https://challenges.apps.allenai.org/
Leveraging Large Language Models for Generating Research Topic Ontologies: A Multi-Disciplinary Study
Ontologies and taxonomies of research fields are critical for managing and organising scientific knowledge, as they facilitate efficient classification, dissemination and retrieval of information. However, the creation and maintenance of such ontologies are expensive and time-consuming tasks, usually requiring the coordinated effort of multiple domain experts. Consequently, ontologies in this space often exhibit uneven coverage across different disciplines, limited inter-domain connectivity, and infrequent updating cycles. In this study, we investigate the capability of several large language models to identify semantic relationships among research topics within three academic domains: biomedicine, physics, and engineering. The models were evaluated under three distinct conditions: zero-shot prompting, chain-of-thought prompting, and fine-tuning on existing ontologies. Additionally, we assessed the cross-domain transferability of fine-tuned models by measuring their performance when trained in one domain and subsequently applied to a different one. To support this analysis, we introduce PEM-Rel-8K, a novel dataset consisting of over 8,000 relationships extracted from the most widely adopted taxonomies in the three disciplines considered in this study: MeSH, PhySH, and IEEE. Our experiments demonstrate that fine-tuning LLMs on PEM-Rel-8K yields excellent performance across all disciplines.
SciAgents: Automating scientific discovery through multi-agent intelligent graph reasoning
A key challenge in artificial intelligence is the creation of systems capable of autonomously advancing scientific understanding by exploring novel domains, identifying complex patterns, and uncovering previously unseen connections in vast scientific data. In this work, we present SciAgents, an approach that leverages three core concepts: (1) the use of large-scale ontological knowledge graphs to organize and interconnect diverse scientific concepts, (2) a suite of large language models (LLMs) and data retrieval tools, and (3) multi-agent systems with in-situ learning capabilities. Applied to biologically inspired materials, SciAgents reveals hidden interdisciplinary relationships that were previously considered unrelated, achieving a scale, precision, and exploratory power that surpasses traditional human-driven research methods. The framework autonomously generates and refines research hypotheses, elucidating underlying mechanisms, design principles, and unexpected material properties. By integrating these capabilities in a modular fashion, the intelligent system yields material discoveries, critique and improve existing hypotheses, retrieve up-to-date data about existing research, and highlights their strengths and limitations. Our case studies demonstrate scalable capabilities to combine generative AI, ontological representations, and multi-agent modeling, harnessing a `swarm of intelligence' similar to biological systems. This provides new avenues for materials discovery and accelerates the development of advanced materials by unlocking Nature's design principles.
Trajectories of Change: Approaches for Tracking Knowledge Evolution
We explore local vs. global evolution of knowledge systems through the framework of socio-epistemic networks (SEN), applying two complementary methods to a corpus of scientific texts. The framework comprises three interconnected layers-social, semiotic (material), and semantic-proposing a multilayered approach to understanding structural developments of knowledge. To analyse diachronic changes on the semantic layer, we first use information-theoretic measures based on relative entropy to detect semantic shifts, assess their significance, and identify key driving features. Second, variations in document embedding densities reveal changes in semantic neighbourhoods, tracking how concentration of similar documents increase, remain stable, or disperse. This enables us to trace document trajectories based on content (topics) or metadata (authorship, institution). Case studies of Joseph Silk and Hans-J\"urgen Treder illustrate how individual scholar's work aligns with broader disciplinary shifts in general relativity and gravitation research, demonstrating the applications, limitations, and further potential of this approach.
ATLANTIC: Structure-Aware Retrieval-Augmented Language Model for Interdisciplinary Science
Large language models record impressive performance on many natural language processing tasks. However, their knowledge capacity is limited to the pretraining corpus. Retrieval augmentation offers an effective solution by retrieving context from external knowledge sources to complement the language model. However, existing retrieval augmentation techniques ignore the structural relationships between these documents. Furthermore, retrieval models are not explored much in scientific tasks, especially in regard to the faithfulness of retrieved documents. In this paper, we propose a novel structure-aware retrieval augmented language model that accommodates document structure during retrieval augmentation. We create a heterogeneous document graph capturing multiple types of relationships (e.g., citation, co-authorship, etc.) that connect documents from more than 15 scientific disciplines (e.g., Physics, Medicine, Chemistry, etc.). We train a graph neural network on the curated document graph to act as a structural encoder for the corresponding passages retrieved during the model pretraining. Particularly, along with text embeddings of the retrieved passages, we obtain structural embeddings of the documents (passages) and fuse them together before feeding them to the language model. We evaluate our model extensively on various scientific benchmarks that include science question-answering and scientific document classification tasks. Experimental results demonstrate that structure-aware retrieval improves retrieving more coherent, faithful and contextually relevant passages, while showing a comparable performance in the overall accuracy.
LLM-Collaboration on Automatic Science Journalism for the General Audience
Science journalism reports current scientific discoveries to non-specialists, aiming to enable public comprehension of the state of the art. However, this task can be challenging as the audience often lacks specific knowledge about the presented research. To address this challenge, we propose a framework that integrates three LLMs mimicking the real-world writing-reading-feedback-revision workflow, with one LLM acting as the journalist, a smaller LLM as the general public reader, and the third LLM as an editor. The journalist's writing is iteratively refined by feedback from the reader and suggestions from the editor. Our experiments demonstrate that by leveraging the collaboration of two 7B and one 1.8B open-source LLMs, we can generate articles that are more accessible than those generated by existing methods, including advanced models such as GPT-4.
Modeling and design of heterogeneous hierarchical bioinspired spider web structures using generative deep learning and additive manufacturing
Spider webs are incredible biological structures, comprising thin but strong silk filament and arranged into complex hierarchical architectures with striking mechanical properties (e.g., lightweight but high strength, achieving diverse mechanical responses). While simple 2D orb webs can easily be mimicked, the modeling and synthesis of 3D-based web structures remain challenging, partly due to the rich set of design features. Here we provide a detailed analysis of the heterogenous graph structures of spider webs, and use deep learning as a way to model and then synthesize artificial, bio-inspired 3D web structures. The generative AI models are conditioned based on key geometric parameters (including average edge length, number of nodes, average node degree, and others). To identify graph construction principles, we use inductive representation sampling of large experimentally determined spider web graphs, to yield a dataset that is used to train three conditional generative models: 1) An analog diffusion model inspired by nonequilibrium thermodynamics, with sparse neighbor representation, 2) a discrete diffusion model with full neighbor representation, and 3) an autoregressive transformer architecture with full neighbor representation. All three models are scalable, produce complex, de novo bio-inspired spider web mimics, and successfully construct graphs that meet the design objectives. We further propose algorithm that assembles web samples produced by the generative models into larger-scale structures based on a series of geometric design targets, including helical and parametric shapes, mimicking, and extending natural design principles towards integration with diverging engineering objectives. Several webs are manufactured using 3D printing and tested to assess mechanical properties.
MolFM: A Multimodal Molecular Foundation Model
Molecular knowledge resides within three different modalities of information sources: molecular structures, biomedical documents, and knowledge bases. Effective incorporation of molecular knowledge from these modalities holds paramount significance in facilitating biomedical research. However, existing multimodal molecular foundation models exhibit limitations in capturing intricate connections between molecular structures and texts, and more importantly, none of them attempt to leverage a wealth of molecular expertise derived from knowledge graphs. In this study, we introduce MolFM, a multimodal molecular foundation model designed to facilitate joint representation learning from molecular structures, biomedical texts, and knowledge graphs. We propose cross-modal attention between atoms of molecular structures, neighbors of molecule entities and semantically related texts to facilitate cross-modal comprehension. We provide theoretical analysis that our cross-modal pre-training captures local and global molecular knowledge by minimizing the distance in the feature space between different modalities of the same molecule, as well as molecules sharing similar structures or functions. MolFM achieves state-of-the-art performance on various downstream tasks. On cross-modal retrieval, MolFM outperforms existing models with 12.13% and 5.04% absolute gains under the zero-shot and fine-tuning settings, respectively. Furthermore, qualitative analysis showcases MolFM's implicit ability to provide grounding from molecular substructures and knowledge graphs. Code and models are available on https://github.com/BioFM/OpenBioMed.
Navigating Ideation Space: Decomposed Conceptual Representations for Positioning Scientific Ideas
Scientific discovery is a cumulative process and requires new ideas to be situated within an ever-expanding landscape of existing knowledge. An emerging and critical challenge is how to identify conceptually relevant prior work from rapidly growing literature, and assess how a new idea differentiates from existing research. Current embedding approaches typically conflate distinct conceptual aspects into single representations and cannot support fine-grained literature retrieval; meanwhile, LLM-based evaluators are subject to sycophancy biases, failing to provide discriminative novelty assessment. To tackle these challenges, we introduce the Ideation Space, a structured representation that decomposes scientific knowledge into three distinct dimensions, i.e., research problem, methodology, and core findings, each learned through contrastive training. This framework enables principled measurement of conceptual distance between ideas, and modeling of ideation transitions that capture the logical connections within a proposed idea. Building upon this representation, we propose a Hierarchical Sub-Space Retrieval framework for efficient, targeted literature retrieval, and a Decomposed Novelty Assessment algorithm that identifies which aspects of an idea are novel. Extensive experiments demonstrate substantial improvements, where our approach achieves Recall@30 of 0.329 (16.7% over baselines), our ideation transition retrieval reaches Hit Rate@30 of 0.643, and novelty assessment attains 0.37 correlation with expert judgments. In summary, our work provides a promising paradigm for future research on accelerating and evaluating scientific discovery.
MechGPT, a language-based strategy for mechanics and materials modeling that connects knowledge across scales, disciplines and modalities
For centuries, researchers have sought out ways to connect disparate areas of knowledge. While early scholars (Galileo, da Vinci, etc.) were experts across fields, specialization has taken hold later. With the advent of Artificial Intelligence, we can now explore relationships across areas (e.g., mechanics-biology) or disparate domains (e.g., failure mechanics-art). To achieve this, we use a fine-tuned Large Language Model (LLM), here for a subset of knowledge in multiscale materials failure. The approach includes the use of a general-purpose LLM to distill question-answer pairs from raw sources followed by LLM fine-tuning. The resulting MechGPT LLM foundation model is used in a series of computational experiments to explore its capacity for knowledge retrieval, various language tasks, hypothesis generation, and connecting knowledge across disparate areas. While the model has some ability to recall knowledge from training, we find that LLMs are particularly useful to extract structural insights through Ontological Knowledge Graphs. These interpretable graph structures provide explanatory insights, frameworks for new research questions, and visual representations of knowledge that also can be used in retrieval-augmented generation. Three versions of MechGPT are discussed, featuring different sizes from 13 billion to 70 billion parameters, and reaching context lengths of more than 10,000 tokens. This provides ample capacity for sophisticated retrieval augmented strategies, as well as agent-based modeling where multiple LLMs interact collaboratively and/or adversarially, the incorporation of new data from the literature or web searches, as well as multimodality.
MOOSE-Chem: Large Language Models for Rediscovering Unseen Chemistry Scientific Hypotheses
Scientific discovery contributes largely to human society's prosperity, and recent progress shows that LLMs could potentially catalyze this process. However, it is still unclear whether LLMs can discover novel and valid hypotheses in chemistry. In this work, we investigate this central research question: Can LLMs automatically discover novel and valid chemistry research hypotheses given only a chemistry research background (consisting of a research question and/or a background survey), without limitation on the domain of the research question? After extensive discussions with chemistry experts, we propose an assumption that a majority of chemistry hypotheses can be resulted from a research background and several inspirations. With this key insight, we break the central question into three smaller fundamental questions. In brief, they are: (1) given a background question, whether LLMs can retrieve good inspirations; (2) with background and inspirations, whether LLMs can lead to hypothesis; and (3) whether LLMs can identify good hypotheses to rank them higher. To investigate these questions, we construct a benchmark consisting of 51 chemistry papers published in Nature, Science, or a similar level in 2024 (all papers are only available online since 2024). Every paper is divided by chemistry PhD students into three components: background, inspirations, and hypothesis. The goal is to rediscover the hypothesis, given only the background and a large randomly selected chemistry literature corpus consisting the ground truth inspiration papers, with LLMs trained with data up to 2023. We also develop an LLM-based multi-agent framework that leverages the assumption, consisting of three stages reflecting the three smaller questions. The proposed method can rediscover many hypotheses with very high similarity with the ground truth ones, covering the main innovations.
GraphAgents: Knowledge Graph-Guided Agentic AI for Cross-Domain Materials Design
Large Language Models (LLMs) promise to accelerate discovery by reasoning across the expanding scientific landscape. Yet, the challenge is no longer access to information but connecting it in meaningful, domain-spanning ways. In materials science, where innovation demands integrating concepts from molecular chemistry to mechanical performance, this is especially acute. Neither humans nor single-agent LLMs can fully contend with this torrent of information, with the latter often prone to hallucinations. To address this bottleneck, we introduce a multi-agent framework guided by large-scale knowledge graphs to find sustainable substitutes for per- and polyfluoroalkyl substances (PFAS)-chemicals currently under intense regulatory scrutiny. Agents in the framework specialize in problem decomposition, evidence retrieval, design parameter extraction, and graph traversal, uncovering latent connections across distinct knowledge pockets to support hypothesis generation. Ablation studies show that the full multi-agent pipeline outperforms single-shot prompting, underscoring the value of distributed specialization and relational reasoning. We demonstrate that by tailoring graph traversal strategies, the system alternates between exploitative searches focusing on domain-critical outcomes and exploratory searches surfacing emergent cross-connections. Illustrated through the exemplar of biomedical tubing, the framework generates sustainable PFAS-free alternatives that balance tribological performance, thermal stability, chemical resistance, and biocompatibility. This work establishes a framework combining knowledge graphs with multi-agent reasoning to expand the materials design space, showcasing several initial design candidates to demonstrate the approach.
Scito2M: A 2 Million, 30-Year Cross-disciplinary Dataset for Temporal Scientometric Analysis
Understanding the creation, evolution, and dissemination of scientific knowledge is crucial for bridging diverse subject areas and addressing complex global challenges such as pandemics, climate change, and ethical AI. Scientometrics, the quantitative and qualitative study of scientific literature, provides valuable insights into these processes. We introduce Scito2M, a longitudinal scientometric dataset with over two million academic publications, providing comprehensive contents information and citation graphs to support cross-disciplinary analyses. Using Scito2M, we conduct a temporal study spanning over 30 years to explore key questions in scientometrics: the evolution of academic terminology, citation patterns, and interdisciplinary knowledge exchange. Our findings reveal critical insights, such as disparities in epistemic cultures, knowledge production modes, and citation practices. For example, rapidly developing, application-driven fields like LLMs exhibit significantly shorter citation age (2.48 years) compared to traditional theoretical disciplines like oral history (9.71 years).
FOS: A Large-Scale Temporal Graph Benchmark for Scientific Interdisciplinary Link Prediction
Interdisciplinary scientific breakthroughs mostly emerge unexpectedly, and forecasting the formation of novel research fields remains a major challenge. We introduce FOS (Future Of Science), a comprehensive time-aware graph-based benchmark that reconstructs annual co-occurrence graphs of 65,027 research sub-fields (spanning 19 general domains) over the period 1827-2024. In these graphs, edges denote the co-occurrence of two fields in a single publication and are timestamped with the corresponding publication year. Nodes are enriched with semantic embeddings, and edges are characterized by temporal and topological descriptors. We formulate the prediction of new field-pair linkages as a temporal link-prediction task, emphasizing the "first-time" connections that signify pioneering interdisciplinary directions. Through extensive experiments, we evaluate a suite of state-of-the-art temporal graph architectures under multiple negative-sampling regimes and show that (i) embedding long-form textual descriptions of fields significantly boosts prediction accuracy, and (ii) distinct model classes excel under different evaluation settings. Case analyses show that top-ranked link predictions on FOS align with field pairings that emerge in subsequent years of academic publications. We publicly release FOS, along with its temporal data splits and evaluation code, to establish a reproducible benchmark for advancing research in predicting scientific frontiers.
Reoccurring patterns in hierarchical protein materials and music: The power of analogies
Complex hierarchical structures composed of simple nanoscale building blocks form the basis of most biological materials. Here we demonstrate how analogies between seemingly different fields enable the understanding of general principles by which functional properties in hierarchical systems emerge, similar to an analogy learning process. Specifically, natural hierarchical materials like spider silk exhibit properties comparable to classical music in terms of their hierarchical structure and function. As a comparative tool here we apply hierarchical ontology logs (olog) that follow a rigorous mathematical formulation based on category theory to provide an insightful system representation by expressing knowledge in a conceptual map. We explain the process of analogy creation, draw connections at several levels of hierarchy and identify similar patterns that govern the structure of the hierarchical systems silk and music and discuss the impact of the derived analogy for nanotechnology.
Agentic Web: Weaving the Next Web with AI Agents
The emergence of AI agents powered by large language models (LLMs) marks a pivotal shift toward the Agentic Web, a new phase of the internet defined by autonomous, goal-driven interactions. In this paradigm, agents interact directly with one another to plan, coordinate, and execute complex tasks on behalf of users. This transition from human-driven to machine-to-machine interaction allows intent to be delegated, relieving users from routine digital operations and enabling a more interactive, automated web experience. In this paper, we present a structured framework for understanding and building the Agentic Web. We trace its evolution from the PC and Mobile Web eras and identify the core technological foundations that support this shift. Central to our framework is a conceptual model consisting of three key dimensions: intelligence, interaction, and economics. These dimensions collectively enable the capabilities of AI agents, such as retrieval, recommendation, planning, and collaboration. We analyze the architectural and infrastructural challenges involved in creating scalable agentic systems, including communication protocols, orchestration strategies, and emerging paradigms such as the Agent Attention Economy. We conclude by discussing the potential applications, societal risks, and governance issues posed by agentic systems, and outline research directions for developing open, secure, and intelligent ecosystems shaped by both human intent and autonomous agent behavior. A continuously updated collection of relevant studies for agentic web is available at: https://github.com/SafeRL-Lab/agentic-web.
The Web Is Your Oyster - Knowledge-Intensive NLP against a Very Large Web Corpus
In order to address increasing demands of real-world applications, the research for knowledge-intensive NLP (KI-NLP) should advance by capturing the challenges of a truly open-domain environment: web-scale knowledge, lack of structure, inconsistent quality and noise. To this end, we propose a new setup for evaluating existing knowledge intensive tasks in which we generalize the background corpus to a universal web snapshot. We investigate a slate of NLP tasks which rely on knowledge - either factual or common sense, and ask systems to use a subset of CCNet - the Sphere corpus - as a knowledge source. In contrast to Wikipedia, otherwise a common background corpus in KI-NLP, Sphere is orders of magnitude larger and better reflects the full diversity of knowledge on the web. Despite potential gaps in coverage, challenges of scale, lack of structure and lower quality, we find that retrieval from Sphere enables a state of the art system to match and even outperform Wikipedia-based models on several tasks. We also observe that while a dense index can outperform a sparse BM25 baseline on Wikipedia, on Sphere this is not yet possible. To facilitate further research and minimise the community's reliance on proprietary, black-box search engines, we share our indices, evaluation metrics and infrastructure.
MIR: Methodology Inspiration Retrieval for Scientific Research Problems
There has been a surge of interest in harnessing the reasoning capabilities of Large Language Models (LLMs) to accelerate scientific discovery. While existing approaches rely on grounding the discovery process within the relevant literature, effectiveness varies significantly with the quality and nature of the retrieved literature. We address the challenge of retrieving prior work whose concepts can inspire solutions for a given research problem, a task we define as Methodology Inspiration Retrieval (MIR). We construct a novel dataset tailored for training and evaluating retrievers on MIR, and establish baselines. To address MIR, we build the Methodology Adjacency Graph (MAG); capturing methodological lineage through citation relationships. We leverage MAG to embed an "intuitive prior" into dense retrievers for identifying patterns of methodological inspiration beyond superficial semantic similarity. This achieves significant gains of +5.4 in Recall@3 and +7.8 in Mean Average Precision (mAP) over strong baselines. Further, we adapt LLM-based re-ranking strategies to MIR, yielding additional improvements of +4.5 in Recall@3 and +4.8 in mAP. Through extensive ablation studies and qualitative analyses, we exhibit the promise of MIR in enhancing automated scientific discovery and outline avenues for advancing inspiration-driven retrieval.
pathfinder: A Semantic Framework for Literature Review and Knowledge Discovery in Astronomy
The exponential growth of astronomical literature poses significant challenges for researchers navigating and synthesizing general insights or even domain-specific knowledge. We present Pathfinder, a machine learning framework designed to enable literature review and knowledge discovery in astronomy, focusing on semantic searching with natural language instead of syntactic searches with keywords. Utilizing state-of-the-art large language models (LLMs) and a corpus of 350,000 peer-reviewed papers from the Astrophysics Data System (ADS), Pathfinder offers an innovative approach to scientific inquiry and literature exploration. Our framework couples advanced retrieval techniques with LLM-based synthesis to search astronomical literature by semantic context as a complement to currently existing methods that use keywords or citation graphs. It addresses complexities of jargon, named entities, and temporal aspects through time-based and citation-based weighting schemes. We demonstrate the tool's versatility through case studies, showcasing its application in various research scenarios. The system's performance is evaluated using custom benchmarks, including single-paper and multi-paper tasks. Beyond literature review, Pathfinder offers unique capabilities for reformatting answers in ways that are accessible to various audiences (e.g. in a different language or as simplified text), visualizing research landscapes, and tracking the impact of observatories and methodologies. This tool represents a significant advancement in applying AI to astronomical research, aiding researchers at all career stages in navigating modern astronomy literature.
OmniScientist: Toward a Co-evolving Ecosystem of Human and AI Scientists
With the rapid development of Large Language Models (LLMs), AI agents have demonstrated increasing proficiency in scientific tasks, ranging from hypothesis generation and experimental design to manuscript writing. Such agent systems are commonly referred to as "AI Scientists." However, existing AI Scientists predominantly formulate scientific discovery as a standalone search or optimization problem, overlooking the fact that scientific research is inherently a social and collaborative endeavor. Real-world science relies on a complex scientific infrastructure composed of collaborative mechanisms, contribution attribution, peer review, and structured scientific knowledge networks. Due to the lack of modeling for these critical dimensions, current systems struggle to establish a genuine research ecosystem or interact deeply with the human scientific community. To bridge this gap, we introduce OmniScientist, a framework that explicitly encodes the underlying mechanisms of human research into the AI scientific workflow. OmniScientist not only achieves end-to-end automation across data foundation, literature review, research ideation, experiment automation, scientific writing, and peer review, but also provides comprehensive infrastructural support by simulating the human scientific system, comprising: (1) a structured knowledge system built upon citation networks and conceptual correlations; (2) a collaborative research protocol (OSP), which enables seamless multi-agent collaboration and human researcher participation; and (3) an open evaluation platform (ScienceArena) based on blind pairwise user voting and Elo rankings. This infrastructure empowers agents to not only comprehend and leverage human knowledge systems but also to collaborate and co-evolve, fostering a sustainable and scalable innovation ecosystem.
MuLMS: A Multi-Layer Annotated Text Corpus for Information Extraction in the Materials Science Domain
Keeping track of all relevant recent publications and experimental results for a research area is a challenging task. Prior work has demonstrated the efficacy of information extraction models in various scientific areas. Recently, several datasets have been released for the yet understudied materials science domain. However, these datasets focus on sub-problems such as parsing synthesis procedures or on sub-domains, e.g., solid oxide fuel cells. In this resource paper, we present MuLMS, a new dataset of 50 open-access articles, spanning seven sub-domains of materials science. The corpus has been annotated by domain experts with several layers ranging from named entities over relations to frame structures. We present competitive neural models for all tasks and demonstrate that multi-task training with existing related resources leads to benefits.
Generations of Knowledge Graphs: The Crazy Ideas and the Business Impact
Knowledge Graphs (KGs) have been used to support a wide range of applications, from web search to personal assistant. In this paper, we describe three generations of knowledge graphs: entity-based KGs, which have been supporting general search and question answering (e.g., at Google and Bing); text-rich KGs, which have been supporting search and recommendations for products, bio-informatics, etc. (e.g., at Amazon and Alibaba); and the emerging integration of KGs and LLMs, which we call dual neural KGs. We describe the characteristics of each generation of KGs, the crazy ideas behind the scenes in constructing such KGs, and the techniques developed over time to enable industry impact. In addition, we use KGs as examples to demonstrate a recipe to evolve research ideas from innovations to production practice, and then to the next level of innovations, to advance both science and business.
Structured information extraction from complex scientific text with fine-tuned large language models
Intelligently extracting and linking complex scientific information from unstructured text is a challenging endeavor particularly for those inexperienced with natural language processing. Here, we present a simple sequence-to-sequence approach to joint named entity recognition and relation extraction for complex hierarchical information in scientific text. The approach leverages a pre-trained large language model (LLM), GPT-3, that is fine-tuned on approximately 500 pairs of prompts (inputs) and completions (outputs). Information is extracted either from single sentences or across sentences in abstracts/passages, and the output can be returned as simple English sentences or a more structured format, such as a list of JSON objects. We demonstrate that LLMs trained in this way are capable of accurately extracting useful records of complex scientific knowledge for three representative tasks in materials chemistry: linking dopants with their host materials, cataloging metal-organic frameworks, and general chemistry/phase/morphology/application information extraction. This approach represents a simple, accessible, and highly-flexible route to obtaining large databases of structured knowledge extracted from unstructured text. An online demo is available at http://www.matscholar.com/info-extraction.
IoDResearch: Deep Research on Private Heterogeneous Data via the Internet of Data
The rapid growth of multi-source, heterogeneous, and multimodal scientific data has increasingly exposed the limitations of traditional data management. Most existing DeepResearch (DR) efforts focus primarily on web search while overlooking local private data. Consequently, these frameworks exhibit low retrieval efficiency for private data and fail to comply with the FAIR principles, ultimately resulting in inefficiency and limited reusability. To this end, we propose IoDResearch (Internet of Data Research), a private data-centric Deep Research framework that operationalizes the Internet of Data paradigm. IoDResearch encapsulates heterogeneous resources as FAIR-compliant digital objects, and further refines them into atomic knowledge units and knowledge graphs, forming a heterogeneous graph index for multi-granularity retrieval. On top of this representation, a multi-agent system supports both reliable question answering and structured scientific report generation. Furthermore, we establish the IoD DeepResearch Benchmark to systematically evaluate both data representation and Deep Research capabilities in IoD scenarios. Experimental results on retrieval, QA, and report-writing tasks show that IoDResearch consistently surpasses representative RAG and Deep Research baselines. Overall, IoDResearch demonstrates the feasibility of private-data-centric Deep Research under the IoD paradigm, paving the way toward more trustworthy, reusable, and automated scientific discovery.
ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data
In this work, we present the ChemNLP library that can be used for 1) curating open access datasets for materials and chemistry literature, developing and comparing traditional machine learning, transformers and graph neural network models for 2) classifying and clustering texts, 3) named entity recognition for large-scale text-mining, 4) abstractive summarization for generating titles of articles from abstracts, 5) text generation for suggesting abstracts from titles, 6) integration with density functional theory dataset for identifying potential candidate materials such as superconductors, and 7) web-interface development for text and reference query. We primarily use the publicly available arXiv and Pubchem datasets but the tools can be used for other datasets as well. Moreover, as new models are developed, they can be easily integrated in the library. ChemNLP is available at the websites: https://github.com/usnistgov/chemnlp and https://jarvis.nist.gov/jarvischemnlp.
Multi-Task Identification of Entities, Relations, and Coreference for Scientific Knowledge Graph Construction
We introduce a multi-task setup of identifying and classifying entities, relations, and coreference clusters in scientific articles. We create SciERC, a dataset that includes annotations for all three tasks and develop a unified framework called Scientific Information Extractor (SciIE) for with shared span representations. The multi-task setup reduces cascading errors between tasks and leverages cross-sentence relations through coreference links. Experiments show that our multi-task model outperforms previous models in scientific information extraction without using any domain-specific features. We further show that the framework supports construction of a scientific knowledge graph, which we use to analyze information in scientific literature.
Simplicial Closure and higher-order link prediction
Networks provide a powerful formalism for modeling complex systems by using a model of pairwise interactions. But much of the structure within these systems involves interactions that take place among more than two nodes at once; for example, communication within a group rather than person-to person, collaboration among a team rather than a pair of coauthors, or biological interaction between a set of molecules rather than just two. Such higher-order interactions are ubiquitous, but their empirical study has received limited attention, and little is known about possible organizational principles of such structures. Here we study the temporal evolution of 19 datasets with explicit accounting for higher-order interactions. We show that there is a rich variety of structure in our datasets but datasets from the same system types have consistent patterns of higher-order structure. Furthermore, we find that tie strength and edge density are competing positive indicators of higher-order organization, and these trends are consistent across interactions involving differing numbers of nodes. To systematically further the study of theories for such higher-order structures, we propose higher-order link prediction as a benchmark problem to assess models and algorithms that predict higher-order structure. We find a fundamental differences from traditional pairwise link prediction, with a greater role for local rather than long-range information in predicting the appearance of new interactions.
NatureLM: Deciphering the Language of Nature for Scientific Discovery
Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspired by the success of these foundation models, researchers have developed foundation models for individual scientific domains, including small molecules, materials, proteins, DNA, and RNA. However, these models are typically trained in isolation, lacking the ability to integrate across different scientific domains. Recognizing that entities within these domains can all be represented as sequences, which together form the "language of nature", we introduce Nature Language Model (briefly, NatureLM), a sequence-based science foundation model designed for scientific discovery. Pre-trained with data from multiple scientific domains, NatureLM offers a unified, versatile model that enables various applications including: (i) generating and optimizing small molecules, proteins, RNA, and materials using text instructions; (ii) cross-domain generation/design, such as protein-to-molecule and protein-to-RNA generation; and (iii) achieving state-of-the-art performance in tasks like SMILES-to-IUPAC translation and retrosynthesis on USPTO-50k. NatureLM offers a promising generalist approach for various scientific tasks, including drug discovery (hit generation/optimization, ADMET optimization, synthesis), novel material design, and the development of therapeutic proteins or nucleotides. We have developed NatureLM models in different sizes (1 billion, 8 billion, and 46.7 billion parameters) and observed a clear improvement in performance as the model size increases.
WebSRC: A Dataset for Web-Based Structural Reading Comprehension
Web search is an essential way for humans to obtain information, but it's still a great challenge for machines to understand the contents of web pages. In this paper, we introduce the task of structural reading comprehension (SRC) on web. Given a web page and a question about it, the task is to find the answer from the web page. This task requires a system not only to understand the semantics of texts but also the structure of the web page. Moreover, we proposed WebSRC, a novel Web-based Structural Reading Comprehension dataset. WebSRC consists of 400K question-answer pairs, which are collected from 6.4K web pages. Along with the QA pairs, corresponding HTML source code, screenshots, and metadata are also provided in our dataset. Each question in WebSRC requires a certain structural understanding of a web page to answer, and the answer is either a text span on the web page or yes/no. We evaluate various baselines on our dataset to show the difficulty of our task. We also investigate the usefulness of structural information and visual features. Our dataset and baselines have been publicly available at https://x-lance.github.io/WebSRC/.
AceMap: Knowledge Discovery through Academic Graph
The exponential growth of scientific literature requires effective management and extraction of valuable insights. While existing scientific search engines excel at delivering search results based on relational databases, they often neglect the analysis of collaborations between scientific entities and the evolution of ideas, as well as the in-depth analysis of content within scientific publications. The representation of heterogeneous graphs and the effective measurement, analysis, and mining of such graphs pose significant challenges. To address these challenges, we present AceMap, an academic system designed for knowledge discovery through academic graph. We present advanced database construction techniques to build the comprehensive AceMap database with large-scale academic entities that contain rich visual, textual, and numerical information. AceMap also employs innovative visualization, quantification, and analysis methods to explore associations and logical relationships among academic entities. AceMap introduces large-scale academic network visualization techniques centered on nebular graphs, providing a comprehensive view of academic networks from multiple perspectives. In addition, AceMap proposes a unified metric based on structural entropy to quantitatively measure the knowledge content of different academic entities. Moreover, AceMap provides advanced analysis capabilities, including tracing the evolution of academic ideas through citation relationships and concept co-occurrence, and generating concise summaries informed by this evolutionary process. In addition, AceMap uses machine reading methods to generate potential new ideas at the intersection of different fields. Exploring the integration of large language models and knowledge graphs is a promising direction for future research in idea evolution. Please visit https://www.acemap.info for further exploration.
Operationalizing Serendipity: Multi-Agent AI Workflows for Enhanced Materials Characterization with Theory-in-the-Loop
The history of science is punctuated by serendipitous discoveries, where unexpected observations, rather than targeted hypotheses, opened new fields of inquiry. While modern autonomous laboratories excel at accelerating hypothesis testing, their optimization for efficiency risks overlooking these crucial, unplanned findings. To address this gap, we introduce SciLink, an open-source, multi-agent artificial intelligence framework designed to operationalize serendipity in materials research by creating a direct, automated link between experimental observation, novelty assessment, and theoretical simulations. The framework employs a hybrid AI strategy where specialized machine learning models perform quantitative analysis of experimental data, while large language models handle higher-level reasoning. These agents autonomously convert raw data from materials characterization techniques into falsifiable scientific claims, which are then quantitatively scored for novelty against the published literature. We demonstrate the framework's versatility across diverse research scenarios, showcasing its application to atomic-resolution and hyperspectral data, its capacity to integrate real-time human expert guidance, and its ability to close the research loop by proposing targeted follow-up experiments. By systematically analyzing all observations and contextualizing them, SciLink provides a practical framework for AI-driven materials research that not only enhances efficiency but also actively cultivates an environment ripe for serendipitous discoveries, thereby bridging the gap between automated experimentation and open-ended scientific exploration.
Understanding Graph Databases: A Comprehensive Tutorial and Survey
This tutorial serves as a comprehensive guide for understanding graph databases, focusing on the fundamentals of graph theory while showcasing practical applications across various fields. It starts by introducing foundational concepts and delves into the structure of graphs through nodes and edges, covering different types such as undirected, directed, weighted, and unweighted graphs. Key graph properties, terminologies, and essential algorithms for network analysis are outlined, including Dijkstras shortest path algorithm and methods for calculating node centrality and graph connectivity. The tutorial highlights the advantages of graph databases over traditional relational databases, particularly in efficiently managing complex, interconnected data. It examines leading graph database systems such as Neo4j, Amazon Neptune, and ArangoDB, emphasizing their unique features for handling large datasets. Practical instructions on graph operations using NetworkX and Neo4j are provided, covering node and edge creation, attribute assignment, and advanced queries with Cypher. Additionally, the tutorial explores common graph visualization techniques using tools like Plotly and Neo4j Bloom, which enhance the interpretation and usability of graph data. It also delves into community detection algorithms, including the Louvain method, which facilitates clustering in large networks. Finally, the paper concludes with recommendations for researchers interested in exploring the vast potential of graph technologies.
Patience is all you need! An agentic system for performing scientific literature review
Large language models (LLMs) have grown in their usage to provide support for question answering across numerous disciplines. The models on their own have already shown promise for answering basic questions, however fail quickly where expert domain knowledge is required or the question is nuanced. Scientific research often involves searching for relevant literature, distilling pertinent information from that literature and analysing how the findings support or contradict one another. The information is often encapsulated in the full text body of research articles, rather than just in the abstracts. Statements within these articles frequently require the wider article context to be fully understood. We have built an LLM-based system that performs such search and distillation of information encapsulated in scientific literature, and we evaluate our keyword based search and information distillation system against a set of biology related questions from previously released literature benchmarks. We demonstrate sparse retrieval methods exhibit results close to state of the art without the need for dense retrieval, with its associated infrastructure and complexity overhead. We also show how to increase the coverage of relevant documents for literature review generation.
Linking Named Entities in Diderot's Encyclopédie to Wikidata
Diderot's Encyclop\'edie is a reference work from XVIIIth century in Europe that aimed at collecting the knowledge of its era. Wikipedia has the same ambition with a much greater scope. However, the lack of digital connection between the two encyclopedias may hinder their comparison and the study of how knowledge has evolved. A key element of Wikipedia is Wikidata that backs the articles with a graph of structured data. In this paper, we describe the annotation of more than 10,300 of the Encyclop\'edie entries with Wikidata identifiers enabling us to connect these entries to the graph. We considered geographic and human entities. The Encyclop\'edie does not contain biographic entries as they mostly appear as subentries of locations. We extracted all the geographic entries and we completely annotated all the entries containing a description of human entities. This represents more than 2,600 links referring to locations or human entities. In addition, we annotated more than 9,500 entries having a geographic content only. We describe the annotation process as well as application examples. This resource is available at https://github.com/pnugues/encyclopedie_1751
THE-Tree: Can Tracing Historical Evolution Enhance Scientific Verification and Reasoning?
Large Language Models (LLMs) are accelerating scientific idea generation, but rigorously evaluating these numerous, often superficial, AI-generated propositions for novelty and factual accuracy is a critical bottleneck; manual verification is too slow. Existing validation methods are inadequate: LLMs as standalone verifiers may hallucinate and lack domain knowledge (our findings show 60% unawareness of relevant papers in specific domains), while traditional citation networks lack explicit causality and narrative surveys are unstructured. This underscores a core challenge: the absence of structured, verifiable, and causally-linked historical data of scientific evolution.To address this,we introduce THE-Tree (Technology History Evolution Tree), a computational framework that constructs such domain-specific evolution trees from scientific literature. THE-Tree employs a search algorithm to explore evolutionary paths. During its node expansion, it utilizes a novel "Think-Verbalize-Cite-Verify" process: an LLM proposes potential advancements and cites supporting literature. Critically, each proposed evolutionary link is then validated for logical coherence and evidential support by a recovered natural language inference mechanism that interrogates the cited literature, ensuring that each step is grounded. We construct and validate 88 THE-Trees across diverse domains and release a benchmark dataset including up to 71k fact verifications covering 27k papers to foster further research. Experiments demonstrate that i) in graph completion, our THE-Tree improves hit@1 by 8% to 14% across multiple models compared to traditional citation networks; ii) for predicting future scientific developments, it improves hit@1 metric by nearly 10%; and iii) when combined with other methods, it boosts the performance of evaluating important scientific papers by almost 100%.
Explore to Evolve: Scaling Evolved Aggregation Logic via Proactive Online Exploration for Deep Research Agents
Deep research web agents not only retrieve information from diverse sources such as web environments, files, and multimodal inputs, but more importantly, they need to rigorously analyze and aggregate knowledge for insightful research. However, existing open-source deep research agents predominantly focus on enhancing information-seeking capabilities of web agents to locate specific information, while overlooking the essential need for information aggregation, which would limit their ability to support in-depth research. We propose an Explore to Evolve paradigm to scalably construct verifiable training data for web agents. Begins with proactive online exploration, an agent sources grounded information by exploring the real web. Using the collected evidence, the agent then self-evolves an aggregation program by selecting, composing, and refining operations from 12 high-level logical types to synthesize a verifiable QA pair. This evolution from high-level guidance to concrete operations allowed us to scalably produce WebAggregatorQA, a dataset of 10K samples across 50K websites and 11 domains. Based on an open-source agent framework, SmolAgents, we collect supervised fine-tuning trajectories to develop a series of foundation models, WebAggregator. WebAggregator-8B matches the performance of GPT-4.1, while the 32B variant surpasses GPT-4.1 by more than 10% on GAIA-text and closely approaches Claude-3.7-sonnet. Moreover, given the limited availability of benchmarks that evaluate web agents' information aggregation abilities, we construct a human-annotated evaluation split of WebAggregatorQA as a challenging test set. On this benchmark, Claude-3.7-sonnet only achieves 28%, and GPT-4.1 scores 25.8%. Even when agents manage to retrieve all references, they still struggle on WebAggregatorQA, highlighting the need to strengthen the information aggregation capabilities of web agent foundations.
How Inclusive Are Wikipedia's Hyperlinks in Articles Covering Polarizing Topics?
Wikipedia relies on an extensive review process to verify that the content of each individual page is unbiased and presents a neutral point of view. Less attention has been paid to possible biases in the hyperlink structure of Wikipedia, which has a significant influence on the user's exploration process when visiting more than one page. The evaluation of hyperlink bias is challenging because it depends on the global view rather than the text of individual pages. In this paper, we focus on the influence of the interconnect topology between articles describing complementary aspects of polarizing topics. We introduce a novel measure of exposure to diverse information to quantify users' exposure to different aspects of a topic throughout an entire surfing session, rather than just one click ahead. We apply this measure to six polarizing topics (e.g., gun control and gun right), and we identify cases in which the network topology significantly limits the exposure of users to diverse information on the topic, encouraging users to remain in a knowledge bubble. Our findings demonstrate the importance of evaluating Wikipedia's network structure in addition to the extensive review of individual articles.
EasyNER: A Customizable Easy-to-Use Pipeline for Deep Learning- and Dictionary-based Named Entity Recognition from Medical Text
Medical research generates a large number of publications with the PubMed database already containing >35 million research articles. Integration of the knowledge scattered across this large body of literature could provide key insights into physiological mechanisms and disease processes leading to novel medical interventions. However, it is a great challenge for researchers to utilize this information in full since the scale and complexity of the data greatly surpasses human processing abilities. This becomes especially problematic in cases of extreme urgency like the COVID-19 pandemic. Automated text mining can help extract and connect information from the large body of medical research articles. The first step in text mining is typically the identification of specific classes of keywords (e.g., all protein or disease names), so called Named Entity Recognition (NER). Here we present an end-to-end pipeline for NER of typical entities found in medical research articles, including diseases, cells, chemicals, genes/proteins, and species. The pipeline can access and process large medical research article collections (PubMed, CORD-19) or raw text and incorporates a series of deep learning models fine-tuned on the HUNER corpora collection. In addition, the pipeline can perform dictionary-based NER related to COVID-19 and other medical topics. Users can also load their own NER models and dictionaries to include additional entities. The output consists of publication-ready ranked lists and graphs of detected entities and files containing the annotated texts. An associated script allows rapid inspection of the results for specific entities of interest. As model use cases, the pipeline was deployed on two collections of autophagy-related abstracts from PubMed and on the CORD19 dataset, a collection of 764 398 research article abstracts related to COVID-19.
Periodical embeddings uncover hidden interdisciplinary patterns in the subject classification scheme of science
Subject classification schemes are foundational to the organization, evaluation, and navigation of scientific knowledge. While expert-curated systems like Scopus provide widely used taxonomies, they often suffer from coarse granularity, subjectivity, and limited adaptability to emerging interdisciplinary fields. Data-driven alternatives based on citation networks show promise but lack rigorous, external validation against the semantic content of scientific literature. Here, we propose a novel quantitative framework that leverages classification tasks to evaluate the effectiveness of journal classification schemes. Using over 23 million paper abstracts, we demonstrate that labels derived from k-means clustering on Periodical2Vec (P2V)--a periodical embedding learned from paper-level citations--yield significantly higher classification performance than both Scopus and other data-driven baselines (e.g., citation, co-citation, and Node2Vec variants). By comparing journal partitions across classification schemes, two structural patterns emerge on the map of science: (1) the reorganization of disciplinary boundaries--splitting overly broad categories (e.g., "Medicine" into "Oncology", "Cardiology", and other specialties) while merging artificially fragmented ones (e.g., "Chemistry" and "Chemical Engineering"); and (2) the identification of coherent interdisciplinary clusters--such as "Biomedical Engineering", "Medical Ethics", and "Information Management"--that are dispersed across multiple categories but unified in citation space. These findings underscore that citation-derived periodical embeddings not only outperform traditional taxonomies in predictive validity but also offer a dynamic, fine-grained map of science that better reflects both the specialization and interdisciplinarity inherent in contemporary research.
BeyondWeb: Lessons from Scaling Synthetic Data for Trillion-scale Pretraining
Recent advances in large language model (LLM) pretraining have shown that simply scaling data quantity eventually leads to diminishing returns, hitting a data wall. In response, the use of synthetic data for pretraining has emerged as a promising paradigm for pushing the frontier of performance. Despite this, the factors affecting synthetic data quality remain poorly understood. In this work, we introduce BeyondWeb, a synthetic data generation framework that produces high-quality synthetic data for pretraining. BeyondWeb significantly extends the capabilities of traditional web-scale datasets, outperforming state-of-the-art synthetic pretraining datasets such as Cosmopedia and Nemotron-CC's high-quality synthetic subset (Nemotron-Synth) by up to 5.1 percentage points (pp) and 2.6pp, respectively, when averaged across a suite of 14 benchmark evaluations. It delivers up to 7.7x faster training than open web data and 2.7x faster than Nemotron-Synth. Remarkably, a 3B model trained for 180B tokens on BeyondWeb outperforms an 8B model trained for the same token budget on Cosmopedia. We also present several insights from BeyondWeb on synthetic data for pretraining: what drives its benefits, which data to rephrase and how, and the impact of model size and family on data quality. Overall, our work shows that there's no silver bullet for generating high-quality synthetic pretraining data. The best outcomes require jointly optimizing many factors, a challenging task that requires rigorous science and practical expertise. Naive approaches can yield modest improvements, potentially at great cost, while well-executed methods can yield transformative improvements, as exemplified by BeyondWeb.
Kuaipedia: a Large-scale Multi-modal Short-video Encyclopedia
Online encyclopedias, such as Wikipedia, have been well-developed and researched in the last two decades. One can find any attributes or other information of a wiki item on a wiki page edited by a community of volunteers. However, the traditional text, images and tables can hardly express some aspects of an wiki item. For example, when we talk about ``Shiba Inu'', one may care more about ``How to feed it'' or ``How to train it not to protect its food''. Currently, short-video platforms have become a hallmark in the online world. Whether you're on TikTok, Instagram, Kuaishou, or YouTube Shorts, short-video apps have changed how we consume and create content today. Except for producing short videos for entertainment, we can find more and more authors sharing insightful knowledge widely across all walks of life. These short videos, which we call knowledge videos, can easily express any aspects (e.g. hair or how-to-feed) consumers want to know about an item (e.g. Shiba Inu), and they can be systematically analyzed and organized like an online encyclopedia. In this paper, we propose Kuaipedia, a large-scale multi-modal encyclopedia consisting of items, aspects, and short videos lined to them, which was extracted from billions of videos of Kuaishou (Kwai), a well-known short-video platform in China. We first collected items from multiple sources and mined user-centered aspects from millions of users' queries to build an item-aspect tree. Then we propose a new task called ``multi-modal item-aspect linking'' as an expansion of ``entity linking'' to link short videos into item-aspect pairs and build the whole short-video encyclopedia. Intrinsic evaluations show that our encyclopedia is of large scale and highly accurate. We also conduct sufficient extrinsic experiments to show how Kuaipedia can help fundamental applications such as entity typing and entity linking.
Agent-based Learning of Materials Datasets from Scientific Literature
Advancements in machine learning and artificial intelligence are transforming materials discovery. Yet, the availability of structured experimental data remains a bottleneck. The vast corpus of scientific literature presents a valuable and rich resource of such data. However, manual dataset creation from these resources is challenging due to issues in maintaining quality and consistency, scalability limitations, and the risk of human error and bias. Therefore, in this work, we develop a chemist AI agent, powered by large language models (LLMs), to overcome these challenges by autonomously creating structured datasets from natural language text, ranging from sentences and paragraphs to extensive scientific research articles. Our chemist AI agent, Eunomia, can plan and execute actions by leveraging the existing knowledge from decades of scientific research articles, scientists, the Internet and other tools altogether. We benchmark the performance of our approach in three different information extraction tasks with various levels of complexity, including solid-state impurity doping, metal-organic framework (MOF) chemical formula, and property relations. Our results demonstrate that our zero-shot agent, with the appropriate tools, is capable of attaining performance that is either superior or comparable to the state-of-the-art fine-tuned materials information extraction methods. This approach simplifies compilation of machine learning-ready datasets for various materials discovery applications, and significantly ease the accessibility of advanced natural language processing tools for novice users in natural language. The methodology in this work is developed as an open-source software on https://github.com/AI4ChemS/Eunomia.
COVID-19 Literature Knowledge Graph Construction and Drug Repurposing Report Generation
To combat COVID-19, both clinicians and scientists need to digest vast amounts of relevant biomedical knowledge in scientific literature to understand the disease mechanism and related biological functions. We have developed a novel and comprehensive knowledge discovery framework, COVID-KG to extract fine-grained multimedia knowledge elements (entities and their visual chemical structures, relations, and events) from scientific literature. We then exploit the constructed multimedia knowledge graphs (KGs) for question answering and report generation, using drug repurposing as a case study. Our framework also provides detailed contextual sentences, subfigures, and knowledge subgraphs as evidence.
Comparative analysis of various web crawler algorithms
This presentation focuses on the importance of web crawling and page ranking algorithms in dealing with the massive amount of data present on the World Wide Web. As the web continues to grow exponentially, efficient search and retrieval methods become crucial. Web crawling is a process that converts unstructured data into structured data, enabling effective information retrieval. Additionally, page ranking algorithms play a significant role in assessing the quality and popularity of web pages. The presentation explores the background of these algorithms and evaluates five different crawling algorithms: Shark Search, Priority-Based Queue, Naive Bayes, Breadth-First, and Depth-First. The goal is to identify the most effective algorithm for crawling web pages. By understanding these algorithms, we can enhance our ability to navigate the web and extract valuable information efficiently.
CSDR-BERT: a pre-trained scientific dataset match model for Chinese Scientific Dataset Retrieval
As the number of open and shared scientific datasets on the Internet increases under the open science movement, efficiently retrieving these datasets is a crucial task in information retrieval (IR) research. In recent years, the development of large models, particularly the pre-training and fine-tuning paradigm, which involves pre-training on large models and fine-tuning on downstream tasks, has provided new solutions for IR match tasks. In this study, we use the original BERT token in the embedding layer, improve the Sentence-BERT model structure in the model layer by introducing the SimCSE and K-Nearest Neighbors method, and use the cosent loss function in the optimization phase to optimize the target output. Our experimental results show that our model outperforms other competing models on both public and self-built datasets through comparative experiments and ablation implementations. This study explores and validates the feasibility and efficiency of pre-training techniques for semantic retrieval of Chinese scientific datasets.
SuperMat: Construction of a linked annotated dataset from superconductors-related publications
A growing number of papers are published in the area of superconducting materials science. However, novel text and data mining (TDM) processes are still needed to efficiently access and exploit this accumulated knowledge, paving the way towards data-driven materials design. Herein, we present SuperMat (Superconductor Materials), an annotated corpus of linked data derived from scientific publications on superconductors, which comprises 142 articles, 16052 entities, and 1398 links that are characterised into six categories: the names, classes, and properties of materials; links to their respective superconducting critical temperature (Tc); and parametric conditions such as applied pressure or measurement methods. The construction of SuperMat resulted from a fruitful collaboration between computer scientists and material scientists, and its high quality is ensured through validation by domain experts. The quality of the annotation guidelines was ensured by satisfactory Inter Annotator Agreement (IAA) between the annotators and the domain experts. SuperMat includes the dataset, annotation guidelines, and annotation support tools that use automatic suggestions to help minimise human errors.
A Comprehensive Survey of Deep Research: Systems, Methodologies, and Applications
This survey examines the rapidly evolving field of Deep Research systems -- AI-powered applications that automate complex research workflows through the integration of large language models, advanced information retrieval, and autonomous reasoning capabilities. We analyze more than 80 commercial and non-commercial implementations that have emerged since 2023, including OpenAI/Deep Research, Gemini/Deep Research, Perplexity/Deep Research, and numerous open-source alternatives. Through comprehensive examination, we propose a novel hierarchical taxonomy that categorizes systems according to four fundamental technical dimensions: foundation models and reasoning engines, tool utilization and environmental interaction, task planning and execution control, and knowledge synthesis and output generation. We explore the architectural patterns, implementation approaches, and domain-specific adaptations that characterize these systems across academic, scientific, business, and educational applications. Our analysis reveals both the significant capabilities of current implementations and the technical and ethical challenges they present regarding information accuracy, privacy, intellectual property, and accessibility. The survey concludes by identifying promising research directions in advanced reasoning architectures, multimodal integration, domain specialization, human-AI collaboration, and ecosystem standardization that will likely shape the future evolution of this transformative technology. By providing a comprehensive framework for understanding Deep Research systems, this survey contributes to both the theoretical understanding of AI-augmented knowledge work and the practical development of more capable, responsible, and accessible research technologies. The paper resources can be viewed at https://github.com/scienceaix/deepresearch.
MeSH Suggester: A Library and System for MeSH Term Suggestion for Systematic Review Boolean Query Construction
Boolean query construction is often critical for medical systematic review literature search. To create an effective Boolean query, systematic review researchers typically spend weeks coming up with effective query terms and combinations. One challenge to creating an effective systematic review Boolean query is the selection of effective MeSH Terms to include in the query. In our previous work, we created neural MeSH term suggestion methods and compared them to state-of-the-art MeSH term suggestion methods. We found neural MeSH term suggestion methods to be highly effective. In this demonstration, we build upon our previous work by creating (1) a Web-based MeSH term suggestion prototype system that allows users to obtain suggestions from a number of underlying methods and (2) a Python library that implements ours and others' MeSH term suggestion methods and that is aimed at researchers who want to further investigate, create or deploy such type of methods. We describe the architecture of the web-based system and how to use it for the MeSH term suggestion task. For the Python library, we describe how the library can be used for advancing further research and experimentation, and we validate the results of the methods contained in the library on standard datasets. Our web-based prototype system is available at http://ielab-mesh-suggest.uqcloud.net, while our Python library is at https://github.com/ielab/meshsuggestlib.
INDUS: Effective and Efficient Language Models for Scientific Applications
Large language models (LLMs) trained on general domain corpora showed remarkable results on natural language processing (NLP) tasks. However, previous research demonstrated LLMs trained using domain-focused corpora perform better on specialized tasks. Inspired by this pivotal insight, we developed INDUS, a comprehensive suite of LLMs tailored for the Earth science, biology, physics, heliophysics, planetary sciences and astrophysics domains and trained using curated scientific corpora drawn from diverse data sources. The suite of models include: (1) an encoder model trained using domain-specific vocabulary and corpora to address natural language understanding tasks, (2) a contrastive-learning-based general text embedding model trained using a diverse set of datasets drawn from multiple sources to address information retrieval tasks and (3) smaller versions of these models created using knowledge distillation techniques to address applications which have latency or resource constraints. We also created three new scientific benchmark datasets namely, CLIMATE-CHANGE-NER (entity-recognition), NASA-QA (extractive QA) and NASA-IR (IR) to accelerate research in these multi-disciplinary fields. Finally, we show that our models outperform both general-purpose encoders (RoBERTa) and existing domain-specific encoders (SciBERT) on these new tasks as well as existing benchmark tasks in the domains of interest.
What it takes to solve the Origin(s) of Life: An integrated review of techniques
Understanding the origin(s) of life (OoL) is a fundamental challenge for science in the 21st century. Research on OoL spans many disciplines, including chemistry, physics, biology, planetary sciences, computer science, mathematics and philosophy. The sheer number of different scientific perspectives relevant to the problem has resulted in the coexistence of diverse tools, techniques, data, and software in OoL studies. This has made communication between the disciplines relevant to the OoL extremely difficult because the interpretation of data, analyses, or standards of evidence can vary dramatically. Here, we hope to bridge this wide field of study by providing common ground via the consolidation of tools and techniques rather than positing a unifying view on how life emerges. We review the common tools and techniques that have been used significantly in OoL studies in recent years. In particular, we aim to identify which information is most relevant for comparing and integrating the results of experimental analyses into mathematical and computational models. This review aims to provide a baseline expectation and understanding of technical aspects of origins research, rather than being a primer on any particular topic. As such, it spans broadly -- from analytical chemistry to mathematical models -- and highlights areas of future work that will benefit from a multidisciplinary approach to tackling the mystery of life's origin. Ultimately, we hope to empower a new generation of OoL scientists by reviewing how they can investigate life's origin, rather than dictating how to think about the problem.
A Large-Scale Dataset of Search Interests Related to Disease X Originating from Different Geographic Regions
The World Health Organization added Disease X to their shortlist of blueprint priority diseases to represent a hypothetical, unknown pathogen that could cause a future epidemic. During different virus outbreaks of the past, such as COVID-19, Influenza, Lyme Disease, and Zika virus, researchers from various disciplines utilized Google Trends to mine multimodal components of web behavior to study, investigate, and analyze the global awareness, preparedness, and response associated with these respective virus outbreaks. As the world prepares for Disease X, a dataset on web behavior related to Disease X would be crucial to contribute towards the timely advancement of research in this field. Furthermore, none of the prior works in this field have focused on the development of a dataset to compile relevant web behavior data, which would help to prepare for Disease X. To address these research challenges, this work presents a dataset of web behavior related to Disease X, which emerged from different geographic regions of the world, between February 2018 and August 2023. Specifically, this dataset presents the search interests related to Disease X from 94 geographic regions. The dataset was developed by collecting data using Google Trends. The relevant search interests for all these regions for each month in this time range are available in this dataset. This paper also discusses the compliance of this dataset with the FAIR principles of scientific data management. Finally, an analysis of this dataset is presented to uphold the applicability, relevance, and usefulness of this dataset for the investigation of different research questions in the interrelated fields of Big Data, Data Mining, Healthcare, Epidemiology, and Data Analysis with a specific focus on Disease X.
Tree-of-Debate: Multi-Persona Debate Trees Elicit Critical Thinking for Scientific Comparative Analysis
With the exponential growth of research facilitated by modern technology and improved accessibility, scientific discoveries have become increasingly fragmented within and across fields. This makes it challenging to assess the significance, novelty, incremental findings, and equivalent ideas between related works, particularly those from different research communities. Large language models (LLMs) have recently demonstrated strong quantitative and qualitative reasoning abilities, and multi-agent LLM debates have shown promise in handling complex reasoning tasks by exploring diverse perspectives and reasoning paths. Inspired by this, we introduce Tree-of-Debate (ToD), a framework which converts scientific papers into LLM personas that debate their respective novelties. To emphasize structured, critical reasoning rather than focusing solely on outcomes, ToD dynamically constructs a debate tree, enabling fine-grained analysis of independent novelty arguments within scholarly articles. Through experiments on scientific literature across various domains, evaluated by expert researchers, we demonstrate that ToD generates informative arguments, effectively contrasts papers, and supports researchers in their literature review.
Web World Models
Language agents increasingly require persistent worlds in which they can act, remember, and learn. Existing approaches sit at two extremes: conventional web frameworks provide reliable but fixed contexts backed by databases, while fully generative world models aim for unlimited environments at the expense of controllability and practical engineering. In this work, we introduce the Web World Model (WWM), a middle ground where world state and ``physics'' are implemented in ordinary web code to ensure logical consistency, while large language models generate context, narratives, and high-level decisions on top of this structured latent state. We build a suite of WWMs on a realistic web stack, including an infinite travel atlas grounded in real geography, fictional galaxy explorers, web-scale encyclopedic and narrative worlds, and simulation- and game-like environments. Across these systems, we identify practical design principles for WWMs: separating code-defined rules from model-driven imagination, representing latent state as typed web interfaces, and utilizing deterministic generation to achieve unlimited but structured exploration. Our results suggest that web stacks themselves can serve as a scalable substrate for world models, enabling controllable yet open-ended environments. Project Page: https://github.com/Princeton-AI2-Lab/Web-World-Models.
Kosmos: An AI Scientist for Autonomous Discovery
Data-driven scientific discovery requires iterative cycles of literature search, hypothesis generation, and data analysis. Substantial progress has been made towards AI agents that can automate scientific research, but all such agents remain limited in the number of actions they can take before losing coherence, thus limiting the depth of their findings. Here we present Kosmos, an AI scientist that automates data-driven discovery. Given an open-ended objective and a dataset, Kosmos runs for up to 12 hours performing cycles of parallel data analysis, literature search, and hypothesis generation before synthesizing discoveries into scientific reports. Unlike prior systems, Kosmos uses a structured world model to share information between a data analysis agent and a literature search agent. The world model enables Kosmos to coherently pursue the specified objective over 200 agent rollouts, collectively executing an average of 42,000 lines of code and reading 1,500 papers per run. Kosmos cites all statements in its reports with code or primary literature, ensuring its reasoning is traceable. Independent scientists found 79.4% of statements in Kosmos reports to be accurate, and collaborators reported that a single 20-cycle Kosmos run performed the equivalent of 6 months of their own research time on average. Furthermore, collaborators reported that the number of valuable scientific findings generated scales linearly with Kosmos cycles (tested up to 20 cycles). We highlight seven discoveries made by Kosmos that span metabolomics, materials science, neuroscience, and statistical genetics. Three discoveries independently reproduce findings from preprinted or unpublished manuscripts that were not accessed by Kosmos at runtime, while four make novel contributions to the scientific literature.
DiMB-RE: Mining the Scientific Literature for Diet-Microbiome Associations
Motivation: The gut microbiota has recently emerged as a key factor that underpins certain connections between diet and human health. A tremendous amount of knowledge has been amassed from experimental studies on diet, human metabolism and microbiome. However, this evidence remains mostly buried in scientific publications, and biomedical literature mining in this domain remains scarce. We developed DiMB-RE, a comprehensive corpus annotated with 15 entity types (e.g., Nutrient, Microorganism) and 13 relation types (e.g., increases, improves) capturing diet-microbiome associations. We also trained and evaluated state-of-the-art natural language processing (NLP) models for named entity, trigger, and relation extraction as well as factuality detection using DiMB-RE. Results: DiMB-RE consists of 14,450 entities and 4,206 relationships from 165 articles. While NLP models performed reasonably well for named entity recognition (0.760 F_{1}), end-to-end relation extraction performance was modest (0.356 F_{1}), partly due to missed entities and triggers as well as cross-sentence relations. Conclusions: To our knowledge, DiMB-RE is largest and most diverse dataset focusing on diet-microbiome interactions. It can serve as a benchmark corpus for biomedical literature mining. Availability: DiMB-RE and the NLP models are available at https://github.com/ScienceNLP-Lab/DiMB-RE.
Symlink: A New Dataset for Scientific Symbol-Description Linking
Mathematical symbols and descriptions appear in various forms across document section boundaries without explicit markup. In this paper, we present a new large-scale dataset that emphasizes extracting symbols and descriptions in scientific documents. Symlink annotates scientific papers of 5 different domains (i.e., computer science, biology, physics, mathematics, and economics). Our experiments on Symlink demonstrate the challenges of the symbol-description linking task for existing models and call for further research effort in this area. We will publicly release Symlink to facilitate future research.
New Methods for Metadata Extraction from Scientific Literature
Within the past few decades we have witnessed digital revolution, which moved scholarly communication to electronic media and also resulted in a substantial increase in its volume. Nowadays keeping track with the latest scientific achievements poses a major challenge for the researchers. Scientific information overload is a severe problem that slows down scholarly communication and knowledge propagation across the academia. Modern research infrastructures facilitate studying scientific literature by providing intelligent search tools, proposing similar and related documents, visualizing citation and author networks, assessing the quality and impact of the articles, and so on. In order to provide such high quality services the system requires the access not only to the text content of stored documents, but also to their machine-readable metadata. Since in practice good quality metadata is not always available, there is a strong demand for a reliable automatic method of extracting machine-readable metadata directly from source documents. This research addresses these problems by proposing an automatic, accurate and flexible algorithm for extracting wide range of metadata directly from scientific articles in born-digital form. Extracted information includes basic document metadata, structured full text and bibliography section. Designed as a universal solution, proposed algorithm is able to handle a vast variety of publication layouts with high precision and thus is well-suited for analyzing heterogeneous document collections. This was achieved by employing supervised and unsupervised machine-learning algorithms trained on large, diverse datasets. The evaluation we conducted showed good performance of proposed metadata extraction algorithm. The comparison with other similar solutions also proved our algorithm performs better than competition for most metadata types.
COMETA: A Corpus for Medical Entity Linking in the Social Media
Whilst there has been growing progress in Entity Linking (EL) for general language, existing datasets fail to address the complex nature of health terminology in layman's language. Meanwhile, there is a growing need for applications that can understand the public's voice in the health domain. To address this we introduce a new corpus called COMETA, consisting of 20k English biomedical entity mentions from Reddit expert-annotated with links to SNOMED CT, a widely-used medical knowledge graph. Our corpus satisfies a combination of desirable properties, from scale and coverage to diversity and quality, that to the best of our knowledge has not been met by any of the existing resources in the field. Through benchmark experiments on 20 EL baselines from string- to neural-based models we shed light on the ability of these systems to perform complex inference on entities and concepts under 2 challenging evaluation scenarios. Our experimental results on COMETA illustrate that no golden bullet exists and even the best mainstream techniques still have a significant performance gap to fill, while the best solution relies on combining different views of data.
On the Use of ArXiv as a Dataset
The arXiv has collected 1.5 million pre-print articles over 28 years, hosting literature from scientific fields including Physics, Mathematics, and Computer Science. Each pre-print features text, figures, authors, citations, categories, and other metadata. These rich, multi-modal features, combined with the natural graph structure---created by citation, affiliation, and co-authorship---makes the arXiv an exciting candidate for benchmarking next-generation models. Here we take the first necessary steps toward this goal, by providing a pipeline which standardizes and simplifies access to the arXiv's publicly available data. We use this pipeline to extract and analyze a 6.7 million edge citation graph, with an 11 billion word corpus of full-text research articles. We present some baseline classification results, and motivate application of more exciting generative graph models.
Perovskite-LLM: Knowledge-Enhanced Large Language Models for Perovskite Solar Cell Research
The rapid advancement of perovskite solar cells (PSCs) has led to an exponential growth in research publications, creating an urgent need for efficient knowledge management and reasoning systems in this domain. We present a comprehensive knowledge-enhanced system for PSCs that integrates three key components. First, we develop Perovskite-KG, a domain-specific knowledge graph constructed from 1,517 research papers, containing 23,789 entities and 22,272 relationships. Second, we create two complementary datasets: Perovskite-Chat, comprising 55,101 high-quality question-answer pairs generated through a novel multi-agent framework, and Perovskite-Reasoning, containing 2,217 carefully curated materials science problems. Third, we introduce two specialized large language models: Perovskite-Chat-LLM for domain-specific knowledge assistance and Perovskite-Reasoning-LLM for scientific reasoning tasks. Experimental results demonstrate that our system significantly outperforms existing models in both domain-specific knowledge retrieval and scientific reasoning tasks, providing researchers with effective tools for literature review, experimental design, and complex problem-solving in PSC research.
MS MARCO Web Search: a Large-scale Information-rich Web Dataset with Millions of Real Click Labels
Recent breakthroughs in large models have highlighted the critical significance of data scale, labels and modals. In this paper, we introduce MS MARCO Web Search, the first large-scale information-rich web dataset, featuring millions of real clicked query-document labels. This dataset closely mimics real-world web document and query distribution, provides rich information for various kinds of downstream tasks and encourages research in various areas, such as generic end-to-end neural indexer models, generic embedding models, and next generation information access system with large language models. MS MARCO Web Search offers a retrieval benchmark with three web retrieval challenge tasks that demand innovations in both machine learning and information retrieval system research domains. As the first dataset that meets large, real and rich data requirements, MS MARCO Web Search paves the way for future advancements in AI and system research. MS MARCO Web Search dataset is available at: https://github.com/microsoft/MS-MARCO-Web-Search.
MadDog: A Web-based System for Acronym Identification and Disambiguation
Acronyms and abbreviations are the short-form of longer phrases and they are ubiquitously employed in various types of writing. Despite their usefulness to save space in writing and reader's time in reading, they also provide challenges for understanding the text especially if the acronym is not defined in the text or if it is used far from its definition in long texts. To alleviate this issue, there are considerable efforts both from the research community and software developers to build systems for identifying acronyms and finding their correct meanings in the text. However, none of the existing works provide a unified solution capable of processing acronyms in various domains and to be publicly available. Thus, we provide the first web-based acronym identification and disambiguation system which can process acronyms from various domains including scientific, biomedical, and general domains. The web-based system is publicly available at http://iq.cs.uoregon.edu:5000 and a demo video is available at https://youtu.be/IkSh7LqI42M. The system source code is also available at https://github.com/amirveyseh/MadDog.
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4
In recent years, groundbreaking advancements in natural language processing have culminated in the emergence of powerful large language models (LLMs), which have showcased remarkable capabilities across a vast array of domains, including the understanding, generation, and translation of natural language, and even tasks that extend beyond language processing. In this report, we delve into the performance of LLMs within the context of scientific discovery, focusing on GPT-4, the state-of-the-art language model. Our investigation spans a diverse range of scientific areas encompassing drug discovery, biology, computational chemistry (density functional theory (DFT) and molecular dynamics (MD)), materials design, and partial differential equations (PDE). Evaluating GPT-4 on scientific tasks is crucial for uncovering its potential across various research domains, validating its domain-specific expertise, accelerating scientific progress, optimizing resource allocation, guiding future model development, and fostering interdisciplinary research. Our exploration methodology primarily consists of expert-driven case assessments, which offer qualitative insights into the model's comprehension of intricate scientific concepts and relationships, and occasionally benchmark testing, which quantitatively evaluates the model's capacity to solve well-defined domain-specific problems. Our preliminary exploration indicates that GPT-4 exhibits promising potential for a variety of scientific applications, demonstrating its aptitude for handling complex problem-solving and knowledge integration tasks. Broadly speaking, we evaluate GPT-4's knowledge base, scientific understanding, scientific numerical calculation abilities, and various scientific prediction capabilities.
ClueWeb22: 10 Billion Web Documents with Visual and Semantic Information
ClueWeb22, the newest iteration of the ClueWeb line of datasets, provides 10 billion web pages affiliated with rich information. Its design was influenced by the need for a high quality, large scale web corpus to support a range of academic and industry research, for example, in information systems, retrieval-augmented AI systems, and model pretraining. Compared with earlier ClueWeb corpora, the ClueWeb22 corpus is larger, more varied, of higher-quality, and aligned with the document distributions in commercial web search. Besides raw HTML, ClueWeb22 includes rich information about the web pages provided by industry-standard document understanding systems, including the visual representation of pages rendered by a web browser, parsed HTML structure information from a neural network parser, and pre-processed cleaned document text to lower the barrier to entry. Many of these signals have been widely used in industry but are available to the research community for the first time at this scale.
Tweetorial Hooks: Generative AI Tools to Motivate Science on Social Media
Communicating science and technology is essential for the public to understand and engage in a rapidly changing world. Tweetorials are an emerging phenomenon where experts explain STEM topics on social media in creative and engaging ways. However, STEM experts struggle to write an engaging "hook" in the first tweet that captures the reader's attention. We propose methods to use large language models (LLMs) to help users scaffold their process of writing a relatable hook for complex scientific topics. We demonstrate that LLMs can help writers find everyday experiences that are relatable and interesting to the public, avoid jargon, and spark curiosity. Our evaluation shows that the system reduces cognitive load and helps people write better hooks. Lastly, we discuss the importance of interactivity with LLMs to preserve the correctness, effectiveness, and authenticity of the writing.
SLEDGE-Z: A Zero-Shot Baseline for COVID-19 Literature Search
With worldwide concerns surrounding the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), there is a rapidly growing body of scientific literature on the virus. Clinicians, researchers, and policy-makers need to be able to search these articles effectively. In this work, we present a zero-shot ranking algorithm that adapts to COVID-related scientific literature. Our approach filters training data from another collection down to medical-related queries, uses a neural re-ranking model pre-trained on scientific text (SciBERT), and filters the target document collection. This approach ranks top among zero-shot methods on the TREC COVID Round 1 leaderboard, and exhibits a P@5 of 0.80 and an nDCG@10 of 0.68 when evaluated on both Round 1 and 2 judgments. Despite not relying on TREC-COVID data, our method outperforms models that do. As one of the first search methods to thoroughly evaluate COVID-19 search, we hope that this serves as a strong baseline and helps in the global crisis.
BIOCLIP: A Vision Foundation Model for the Tree of Life
Images of the natural world, collected by a variety of cameras, from drones to individual phones, are increasingly abundant sources of biological information. There is an explosion of computational methods and tools, particularly computer vision, for extracting biologically relevant information from images for science and conservation. Yet most of these are bespoke approaches designed for a specific task and are not easily adaptable or extendable to new questions, contexts, and datasets. A vision model for general organismal biology questions on images is of timely need. To approach this, we curate and release TreeOfLife-10M, the largest and most diverse ML-ready dataset of biology images. We then develop BioCLIP, a foundation model for the tree of life, leveraging the unique properties of biology captured by TreeOfLife-10M, namely the abundance and variety of images of plants, animals, and fungi, together with the availability of rich structured biological knowledge. We rigorously benchmark our approach on diverse fine-grained biology classification tasks, and find that BioCLIP consistently and substantially outperforms existing baselines (by 17% to 20% absolute). Intrinsic evaluation reveals that BioCLIP has learned a hierarchical representation conforming to the tree of life, shedding light on its strong generalizability. Our code, models and data will be made available at https://github.com/Imageomics/bioclip.
From AI for Science to Agentic Science: A Survey on Autonomous Scientific Discovery
Artificial intelligence (AI) is reshaping scientific discovery, evolving from specialized computational tools into autonomous research partners. We position Agentic Science as a pivotal stage within the broader AI for Science paradigm, where AI systems progress from partial assistance to full scientific agency. Enabled by large language models (LLMs), multimodal systems, and integrated research platforms, agentic AI shows capabilities in hypothesis generation, experimental design, execution, analysis, and iterative refinement -- behaviors once regarded as uniquely human. This survey provides a domain-oriented review of autonomous scientific discovery across life sciences, chemistry, materials science, and physics. We unify three previously fragmented perspectives -- process-oriented, autonomy-oriented, and mechanism-oriented -- through a comprehensive framework that connects foundational capabilities, core processes, and domain-specific realizations. Building on this framework, we (i) trace the evolution of AI for Science, (ii) identify five core capabilities underpinning scientific agency, (iii) model discovery as a dynamic four-stage workflow, (iv) review applications across the above domains, and (v) synthesize key challenges and future opportunities. This work establishes a domain-oriented synthesis of autonomous scientific discovery and positions Agentic Science as a structured paradigm for advancing AI-driven research.
SciCat: A Curated Dataset of Scientific Software Repositories
The proliferation of open-source scientific software for science and research presents opportunities and challenges. In this paper, we introduce the SciCat dataset -- a comprehensive collection of Free-Libre Open Source Software (FLOSS) projects, designed to address the need for a curated repository of scientific and research software. This collection is crucial for understanding the creation of scientific software and aiding in its development. To ensure extensive coverage, our approach involves selecting projects from a pool of 131 million deforked repositories from the World of Code data source. Subsequently, we analyze README.md files using OpenAI's advanced language models. Our classification focuses on software designed for scientific purposes, research-related projects, and research support software. The SciCat dataset aims to become an invaluable tool for researching science-related software, shedding light on emerging trends, prevalent practices, and challenges in the field of scientific software development. Furthermore, it includes data that can be linked to the World of Code, GitHub, and other platforms, providing a solid foundation for conducting comparative studies between scientific and non-scientific software.
From Cities to Series: Complex Networks and Deep Learning for Improved Spatial and Temporal Analytics*
Graphs have often been used to answer questions about the interaction between real-world entities by taking advantage of their capacity to represent complex topologies. Complex networks are known to be graphs that capture such non-trivial topologies; they are able to represent human phenomena such as epidemic processes, the dynamics of populations, and the urbanization of cities. The investigation of complex networks has been extrapolated to many fields of science, with particular emphasis on computing techniques, including artificial intelligence. In such a case, the analysis of the interaction between entities of interest is transposed to the internal learning of algorithms, a paradigm whose investigation is able to expand the state of the art in Computer Science. By exploring this paradigm, this thesis puts together complex networks and machine learning techniques to improve the understanding of the human phenomena observed in pandemics, pendular migration, and street networks. Accordingly, we contribute with: (i) a new neural network architecture capable of modeling dynamic processes observed in spatial and temporal data with applications in epidemics propagation, weather forecasting, and patient monitoring in intensive care units; (ii) a machine-learning methodology for analyzing and predicting links in the scope of human mobility between all the cities of Brazil; and, (iii) techniques for identifying inconsistencies in the urban planning of cities while tracking the most influential vertices, with applications over Brazilian and worldwide cities. We obtained results sustained by sound evidence of advances to the state of the art in artificial intelligence, rigorous formalisms, and ample experimentation. Our findings rely upon real-world applications in a range of domains, demonstrating the applicability of our methodologies.
Consent in Crisis: The Rapid Decline of the AI Data Commons
General-purpose artificial intelligence (AI) systems are built on massive swathes of public web data, assembled into corpora such as C4, RefinedWeb, and Dolma. To our knowledge, we conduct the first, large-scale, longitudinal audit of the consent protocols for the web domains underlying AI training corpora. Our audit of 14,000 web domains provides an expansive view of crawlable web data and how consent preferences to use it are changing over time. We observe a proliferation of AI-specific clauses to limit use, acute differences in restrictions on AI developers, as well as general inconsistencies between websites' expressed intentions in their Terms of Service and their robots.txt. We diagnose these as symptoms of ineffective web protocols, not designed to cope with the widespread re-purposing of the internet for AI. Our longitudinal analyses show that in a single year (2023-2024) there has been a rapid crescendo of data restrictions from web sources, rendering ~5%+ of all tokens in C4, or 28%+ of the most actively maintained, critical sources in C4, fully restricted from use. For Terms of Service crawling restrictions, a full 45% of C4 is now restricted. If respected or enforced, these restrictions are rapidly biasing the diversity, freshness, and scaling laws for general-purpose AI systems. We hope to illustrate the emerging crisis in data consent, foreclosing much of the open web, not only for commercial AI, but non-commercial AI and academic purposes.
First Light And Reionisation Epoch Simulations (FLARES) VI: The colour evolution of galaxies z=5-15
With its exquisite sensitivity, wavelength coverage, and spatial and spectral resolution, the James Webb Space Telescope is poised to revolutionise our view of the distant, high-redshift (z>5) Universe. While Webb's spectroscopic observations will be transformative for the field, photometric observations play a key role in identifying distant objects and providing more comprehensive samples than accessible to spectroscopy alone. In addition to identifying objects, photometric observations can also be used to infer physical properties and thus be used to constrain galaxy formation models. However, inferred physical properties from broadband photometric observations, particularly in the absence of spectroscopic redshifts, often have large uncertainties. With the development of new tools for forward modelling simulations it is now routinely possible to predict observational quantities, enabling a direct comparison with observations. With this in mind, in this work, we make predictions for the colour evolution of galaxies at z=5-15 using the FLARES: First Light And Reionisation Epoch Simulations cosmological hydrodynamical simulation suite. We predict a complex evolution, driven predominantly by strong nebular line emission passing through individual bands. These predictions are in good agreement with existing constraints from Hubble and Spitzer as well as some of the first results from Webb. We also contrast our predictions with other models in the literature: while the general trends are similar we find key differences, particularly in the strength of features associated with strong nebular line emission. This suggests photometric observations alone should provide useful discriminating power between different models.
A Comprehensive Survey of Scientific Large Language Models and Their Applications in Scientific Discovery
In many scientific fields, large language models (LLMs) have revolutionized the way text and other modalities of data (e.g., molecules and proteins) are handled, achieving superior performance in various applications and augmenting the scientific discovery process. Nevertheless, previous surveys on scientific LLMs often concentrate on one or two fields or a single modality. In this paper, we aim to provide a more holistic view of the research landscape by unveiling cross-field and cross-modal connections between scientific LLMs regarding their architectures and pre-training techniques. To this end, we comprehensively survey over 260 scientific LLMs, discuss their commonalities and differences, as well as summarize pre-training datasets and evaluation tasks for each field and modality. Moreover, we investigate how LLMs have been deployed to benefit scientific discovery. Resources related to this survey are available at https://github.com/yuzhimanhua/Awesome-Scientific-Language-Models.
Mind2Web 2: Evaluating Agentic Search with Agent-as-a-Judge
Agentic search such as Deep Research systems, where large language models autonomously browse the web, synthesize information, and return comprehensive citation-backed answers, represents a major shift in how users interact with web-scale information. While promising greater efficiency and cognitive offloading, the growing complexity and open-endedness of agentic search have outpaced existing evaluation benchmarks and methodologies, which largely assume short search horizons and static answers. In this paper, we introduce Mind2Web 2, a benchmark of 130 realistic, high-quality, and long-horizon tasks that require real-time web browsing and extensive information synthesis, constructed with over 1,000 hours of human labor. To address the challenge of evaluating time-varying and complex answers, we propose a novel Agent-as-a-Judge framework. Our method constructs task-specific judge agents based on a tree-structured rubric design to automatically assess both answer correctness and source attribution. We conduct a comprehensive evaluation of nine frontier agentic search systems and human performance, along with a detailed error analysis to draw insights for future development. The best-performing system, OpenAI Deep Research, can already achieve 50-70% of human performance while spending half the time, showing a great potential. Altogether, Mind2Web 2 provides a rigorous foundation for developing and benchmarking the next generation of agentic search systems.
OpenScholar: Synthesizing Scientific Literature with Retrieval-augmented LMs
Scientific progress depends on researchers' ability to synthesize the growing body of literature. Can large language models (LMs) assist scientists in this task? We introduce OpenScholar, a specialized retrieval-augmented LM that answers scientific queries by identifying relevant passages from 45 million open-access papers and synthesizing citation-backed responses. To evaluate OpenScholar, we develop ScholarQABench, the first large-scale multi-domain benchmark for literature search, comprising 2,967 expert-written queries and 208 long-form answers across computer science, physics, neuroscience, and biomedicine. On ScholarQABench, OpenScholar-8B outperforms GPT-4o by 5% and PaperQA2 by 7% in correctness, despite being a smaller, open model. While GPT4o hallucinates citations 78 to 90% of the time, OpenScholar achieves citation accuracy on par with human experts. OpenScholar's datastore, retriever, and self-feedback inference loop also improves off-the-shelf LMs: for instance, OpenScholar-GPT4o improves GPT-4o's correctness by 12%. In human evaluations, experts preferred OpenScholar-8B and OpenScholar-GPT4o responses over expert-written ones 51% and 70% of the time, respectively, compared to GPT4o's 32%. We open-source all of our code, models, datastore, data and a public demo.
Agentic Deep Graph Reasoning Yields Self-Organizing Knowledge Networks
We present an agentic, autonomous graph expansion framework that iteratively structures and refines knowledge in situ. Unlike conventional knowledge graph construction methods relying on static extraction or single-pass learning, our approach couples a reasoning-native large language model with a continually updated graph representation. At each step, the system actively generates new concepts and relationships, merges them into a global graph, and formulates subsequent prompts based on its evolving structure. Through this feedback-driven loop, the model organizes information into a scale-free network characterized by hub formation, stable modularity, and bridging nodes that link disparate knowledge clusters. Over hundreds of iterations, new nodes and edges continue to appear without saturating, while centrality measures and shortest path distributions evolve to yield increasingly distributed connectivity. Our analysis reveals emergent patterns, such as the rise of highly connected 'hub' concepts and the shifting influence of 'bridge' nodes, indicating that agentic, self-reinforcing graph construction can yield open-ended, coherent knowledge structures. Applied to materials design problems, we present compositional reasoning experiments by extracting node-specific and synergy-level principles to foster genuinely novel knowledge synthesis, yielding cross-domain ideas that transcend rote summarization and strengthen the framework's potential for open-ended scientific discovery. We discuss other applications in scientific discovery and outline future directions for enhancing scalability and interpretability.
SciKnowEval: Evaluating Multi-level Scientific Knowledge of Large Language Models
The burgeoning utilization of Large Language Models (LLMs) in scientific research necessitates advanced benchmarks capable of evaluating their understanding and application of scientific knowledge comprehensively. To address this need, we introduce the SciKnowEval benchmark, a novel framework that systematically evaluates LLMs across five progressive levels of scientific knowledge: studying extensively, inquiring earnestly, thinking profoundly, discerning clearly, and practicing assiduously. These levels aim to assess the breadth and depth of scientific knowledge in LLMs, including knowledge coverage, inquiry and exploration capabilities, reflection and reasoning abilities, ethic and safety considerations, as well as practice proficiency. Specifically, we take biology and chemistry as the two instances of SciKnowEval and construct a dataset encompassing 50K multi-level scientific problems and solutions. By leveraging this dataset, we benchmark 20 leading open-source and proprietary LLMs using zero-shot and few-shot prompting strategies. The results reveal that despite achieving state-of-the-art performance, the proprietary LLMs still have considerable room for improvement, particularly in addressing scientific computations and applications. We anticipate that SciKnowEval will establish a comprehensive standard for benchmarking LLMs in science research and discovery, and promote the development of LLMs that integrate scientific knowledge with strong safety awareness. The dataset and code are publicly available at https://github.com/hicai-zju/sciknoweval .
MOOSE-Chem3: Toward Experiment-Guided Hypothesis Ranking via Simulated Experimental Feedback
Hypothesis ranking is a crucial component of automated scientific discovery, particularly in natural sciences where wet-lab experiments are costly and throughput-limited. Existing approaches focus on pre-experiment ranking, relying solely on large language model's internal reasoning without incorporating empirical outcomes from experiments. We introduce the task of experiment-guided ranking, which aims to prioritize candidate hypotheses based on the results of previously tested ones. However, developing such strategies is challenging due to the impracticality of repeatedly conducting real experiments in natural science domains. To address this, we propose a simulator grounded in three domain-informed assumptions, modeling hypothesis performance as a function of similarity to a known ground truth hypothesis, perturbed by noise. We curate a dataset of 124 chemistry hypotheses with experimentally reported outcomes to validate the simulator. Building on this simulator, we develop a pseudo experiment-guided ranking method that clusters hypotheses by shared functional characteristics and prioritizes candidates based on insights derived from simulated experimental feedback. Experiments show that our method outperforms pre-experiment baselines and strong ablations.
Semi-Supervised Exaggeration Detection of Health Science Press Releases
Public trust in science depends on honest and factual communication of scientific papers. However, recent studies have demonstrated a tendency of news media to misrepresent scientific papers by exaggerating their findings. Given this, we present a formalization of and study into the problem of exaggeration detection in science communication. While there are an abundance of scientific papers and popular media articles written about them, very rarely do the articles include a direct link to the original paper, making data collection challenging. We address this by curating a set of labeled press release/abstract pairs from existing expert annotated studies on exaggeration in press releases of scientific papers suitable for benchmarking the performance of machine learning models on the task. Using limited data from this and previous studies on exaggeration detection in science, we introduce MT-PET, a multi-task version of Pattern Exploiting Training (PET), which leverages knowledge from complementary cloze-style QA tasks to improve few-shot learning. We demonstrate that MT-PET outperforms PET and supervised learning both when data is limited, as well as when there is an abundance of data for the main task.
