Daily Papers

The development of general-purpose agents requires a shift from executing simple instructions to completing complex, real-world productivity workflows. However, current tool-use benchmarks remain misaligned with real-world requirements, relying on AI-generated queries, dummy tools, and limited system-level coordination. To address this, we propose GTA-2, a hierarchical benchmark for General Tool Agents (GTA) spanning atomic tool use and open-ended workflows. Built on real-world authenticity, it leverages real user queries, deployed tools, and multimodal contexts. (i) GTA-Atomic, inherited from our prior GTA benchmark, evaluates short-horizon, closed-ended tool-use precision. (ii) GTA-Workflow introduces long-horizon, open-ended tasks for realistic end-to-end completion. To evaluate open-ended deliverables, we propose a recursive checkpoint-based evaluation mechanism that decomposes objectives into verifiable sub-goals, enabling unified evaluation of both model capabilities and agent execution frameworks (i.e., execution harnesses). Experiments reveal a pronounced capability cliff: while frontier models already struggle on atomic tasks (below 50%), they largely fail on workflows, with top models achieving only 14.39% success. Further analysis shows that checkpoint-guided feedback improves performance, while advanced frameworks such as Manus and OpenClaw substantially enhance workflow completion, highlighting the importance of execution harness design beyond the underlying model capacity. These findings provide guidance for developing reliable personal and professional assistants. Dataset and code will be available at https://github.com/open-compass/GTA.

Agentic systems increasingly rely on reusable procedural capabilities, a.k.a., agentic skills, to execute long-horizon workflows reliably. These capabilities are callable modules that package procedural knowledge with explicit applicability conditions, execution policies, termination criteria, and reusable interfaces. Unlike one-off plans or atomic tool calls, skills operate (and often do well) across tasks. This paper maps the skill layer across the full lifecycle (discovery, practice, distillation, storage, composition, evaluation, and update) and introduces two complementary taxonomies. The first is a system-level set of seven design patterns capturing how skills are packaged and executed in practice, from metadata-driven progressive disclosure and executable code skills to self-evolving libraries and marketplace distribution. The second is an orthogonal representation times scope taxonomy describing what skills are (natural language, code, policy, hybrid) and what environments they operate over (web, OS, software engineering, robotics). We analyze the security and governance implications of skill-based agents, covering supply-chain risks, prompt injection via skill payloads, and trust-tiered execution, grounded by a case study of the ClawHavoc campaign in which nearly 1{,}200 malicious skills infiltrated a major agent marketplace, exfiltrating API keys, cryptocurrency wallets, and browser credentials at scale. We further survey deterministic evaluation approaches, anchored by recent benchmark evidence that curated skills can substantially improve agent success rates while self-generated skills may degrade them. We conclude with open challenges toward robust, verifiable, and certifiable skills for real-world autonomous agents.

Tool-augmented large language models (LLMs), hereafter LLM agents, leverage external tools to solve diverse tasks and interface with the real world. However, current training practices largely rely on supervised fine-tuning (SFT) over static trajectories or reinforcement learning (RL) on narrow tasks, and generalize poorly beyond development settings, leading to brittleness with new tools and unseen workflows. Because code execution reflects many structures of real-world workflows, coding problems provide a natural basis for building agent training environments. Motivated by this, we introduce CodeGym, a scalable framework that synthesizes diverse, verifiable, and controllable multi-turn tool-use environments for agent RL, enabling LLM agents to explore and master various workflows actively. CodeGym rewrites static coding problems into interactive environments by extracting atomic functions or logic into callable tools, yielding verifiable tasks that span various tool-execution workflows. Models of varying sizes and chain-of-thought configurations, trained in CodeGym, exhibit consistent out-of-distribution generalizability; for example, Qwen2.5-32B-Instruct achieves an absolute accuracy gain of 8.7 points on the OOD benchmark tau-Bench. These results highlight CodeGym as a step toward scalable general-purpose RL environments that align with real-world agent workflows.

Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution electron microscopy offers a potential source of structural data, converting these images into simulation-ready formats remains labor-intensive and error-prone, creating a bottleneck for model training and validation. We introduce AutoMat, an end-to-end, agent-assisted pipeline that automatically transforms scanning transmission electron microscopy (STEM) images into atomic crystal structures and predicts their physical properties. AutoMat combines pattern-adaptive denoising, physics-guided template retrieval, symmetry-aware atomic reconstruction, fast relaxation and property prediction via MatterSim, and coordinated orchestration across all stages. We propose the first dedicated STEM2Mat-Bench for this task and evaluate performance using lattice RMSD, formation energy MAE, and structure-matching success rate. By orchestrating external tool calls, AutoMat enables a text-only LLM to outperform vision-language models in this domain, achieving closed-loop reasoning throughout the pipeline. In large-scale experiments over 450 structure samples, AutoMat substantially outperforms existing multimodal large language models and tools. These results validate both AutoMat and STEM2Mat-Bench, marking a key step toward bridging microscopy and atomistic simulation in materials science.The code and dataset are publicly available at https://github.com/yyt-2378/AutoMat and https://huggingface.co/datasets/yaotianvector/STEM2Mat.

Current evaluations of Large Language Model (LLM) agents primarily emphasize task completion, often overlooking resource efficiency and adaptability. This neglects a crucial capability: agents' ability to devise and adjust cost-optimal plans in response to changing environments. To bridge this gap, we introduce CostBench, a scalable, cost-centric benchmark designed to evaluate agents' economic reasoning and replanning abilities. Situated in the travel-planning domain, CostBench comprises tasks solvable via multiple sequences of atomic and composite tools with diverse, customizable costs. It also supports four types of dynamic blocking events, such as tool failures and cost changes, to simulate real-world unpredictability and necessitate agents to adapt in real time. Evaluating leading open-sourced and proprietary models on CostBench reveals a substantial gap in cost-aware planning: agents frequently fail to identify cost-optimal solutions in static settings, with even GPT-5 achieving less than 75% exact match rate on the hardest tasks, and performance further dropping by around 40% under dynamic conditions. By diagnosing these weaknesses, CostBench lays the groundwork for developing future agents that are both economically rational and robust.

Large language models are transitioning from generalpurpose knowledge engines to realworld problem solvers, yet optimizing them for deep search tasks remains challenging. The central bottleneck lies in the extreme sparsity of highquality search trajectories and reward signals, arising from the difficulty of scalable longhorizon task construction and the high cost of interactionheavy rollouts involving external tool calls. To address these challenges, we propose REDSearcher, a unified framework that codesigns complex task synthesis, midtraining, and posttraining for scalable searchagent optimization. Specifically, REDSearcher introduces the following improvements: (1) We frame task synthesis as a dualconstrained optimization, where task difficulty is precisely governed by graph topology and evidence dispersion, allowing scalable generation of complex, highquality tasks. (2) We introduce toolaugmented queries to encourage proactive tool use rather than passive recall.(3) During midtraining, we strengthen core atomic capabilities knowledge, planning, and function calling substantially reducing the cost of collecting highquality trajectories for downstream training. (4) We build a local simulated environment that enables rapid, lowcost algorithmic iteration for reinforcement learning experiments. Across both textonly and multimodal searchagent benchmarks, our approach achieves stateoftheart performance. To facilitate future research on longhorizon search agents, we will release 10K highquality complex text search trajectories, 5K multimodal trajectories and 1K text RL query set, and together with code and model checkpoints.

Real-world tool-using agents operate over long-horizon workflows with recurring structure and diverse demands, where effective behavior requires not only invoking atomic tools but also abstracting, and reusing higher-level tool compositions. However, existing benchmarks mainly measure instance-level success under static tool sets, offering limited insight into agents' ability to acquire such reusable skills. We address this gap by introducing SkillCraft, a benchmark explicitly stress-test agent ability to form and reuse higher-level tool compositions, where we call Skills. SkillCraft features realistic, highly compositional tool-use scenarios with difficulty scaled along both quantitative and structural dimensions, designed to elicit skill abstraction and cross-task reuse. We further propose a lightweight evaluation protocol that enables agents to auto-compose atomic tools into executable Skills, cache and reuse them inside and across tasks, thereby improving efficiency while accumulating a persistent library of reusable skills. Evaluating state-of-the-art agents on SkillCraft, we observe substantial efficiency gains, with token usage reduced by up to 80% by skill saving and reuse. Moreover, success rate strongly correlates with tool composition ability at test time, underscoring compositional skill acquisition as a core capability.

The emergence of tool-calling-based agent systems introduces a more evidence-driven paradigm for pathology image analysis in contrast to the coarse-grained text-image diagnostic approaches. With the recent large-scale experimental adoption of spatial transcriptomics technologies, molecularly validated pathological diagnosis is becoming increasingly open and accessible. In this work, we propose LAMMI-Pathology (LVLM-Agent System for Molecularly Informed Medical Intelligence in Pathology), a scalable agent framework for domain-specific agent tool-calling. LAMMI-Pathology adopts a tool-centric, bottom-up architecture in which customized domain-adaptive tools serve as the foundation. These tools are clustered by domain style to form component agents, which are then coordinated through a top-level planner hierarchically, avoiding excessively long context lengths that could induce task drift. Based on that, we introduce a novel trajectory construction mechanism based on Atomic Execution Nodes (AENs), which serve as reliable and composable units for building semi-simulated reasoning trajectories that capture credible agent-tool interactions. Building on this foundation, we develop a trajectory-aware fine-tuning strategy that aligns the planner's decision-making process with these multi-step reasoning trajectories, thereby enhancing inference robustness in pathology understanding and its adaptive use of the customized toolset.

Large language models (LLMs) are increasingly employed for complex multi-step planning tasks, where the tool retrieval (TR) step is crucial for achieving successful outcomes. Two prevalent approaches for TR are single-step retrieval, which utilizes the complete query, and sequential retrieval using task decomposition (TD), where a full query is segmented into discrete atomic subtasks. While single-step retrieval lacks the flexibility to handle "inter-tool dependency," the TD approach necessitates maintaining "subtask-tool atomicity alignment," as the toolbox can evolve dynamically. To address these limitations, we introduce the Progressive Tool retrieval to Improve Planning (ProTIP) framework. ProTIP is a lightweight, contrastive learning-based framework that implicitly performs TD without the explicit requirement of subtask labels, while simultaneously maintaining subtask-tool atomicity. On the ToolBench dataset, ProTIP outperforms the ChatGPT task decomposition-based approach by a remarkable margin, achieving a 24% improvement in Recall@K=10 for TR and a 41% enhancement in tool accuracy for plan generation.

Incorporation of machine learning (ML) techniques into atomic-scale modeling has proven to be an extremely effective strategy to improve the accuracy and reduce the computational cost of simulations. It also entails conceptual and practical challenges, as it involves combining very different mathematical foundations, as well as software ecosystems that are very well developed in their own merit, but do not share many commonalities. To address these issues and facilitate the adoption of ML in atomistic simulations, we introduce two dedicated software libraries. The first one, metatensor, provides multi-platform and multi-language storage and manipulation of arrays with many potentially sparse indices, designed from the ground up for atomistic ML applications. By combining the actual values with metadata that describes their nature and that facilitates the handling of geometric information and gradients with respect to the atomic positions, metatensor provides a common framework to enable data sharing between ML software -- typically written in Python -- and established atomistic modeling tools -- typically written in Fortran, C or C++. The second library, metatomic, provides an interface to store an atomistic ML model and metadata about this model in a portable way, facilitating the implementation, training and distribution of models, and their use across different simulation packages. We showcase a growing ecosystem of tools, from low-level libraries, training utilities, to interfaces with existing software packages that demonstrate the effectiveness of metatensor and metatomic in bridging the gap between traditional simulation software and modern ML frameworks.

Large language models (LLMs) have garnered significant attention due to their impressive natural language processing (NLP) capabilities. Recently, many studies have focused on the tool utilization ability of LLMs. They primarily investigated how LLMs effectively collaborate with given specific tools. However, in scenarios where LLMs serve as intelligent agents, as seen in applications like AutoGPT and MetaGPT, LLMs are expected to engage in intricate decision-making processes that involve deciding whether to employ a tool and selecting the most suitable tool(s) from a collection of available tools to fulfill user requests. Therefore, in this paper, we introduce MetaTool, a benchmark designed to evaluate whether LLMs have tool usage awareness and can correctly choose tools. Specifically, we create a dataset called ToolE within the benchmark. This dataset contains various types of user queries in the form of prompts that trigger LLMs to use tools, including both single-tool and multi-tool scenarios. Subsequently, we set the tasks for both tool usage awareness and tool selection. We define four subtasks from different perspectives in tool selection, including tool selection with similar choices, tool selection in specific scenarios, tool selection with possible reliability issues, and multi-tool selection. We conduct experiments involving nine popular LLMs and find that the majority of them still struggle to effectively select tools, highlighting the existing gaps between LLMs and genuine intelligent agents. However, through the error analysis, we found there is still significant room for improvement. Finally, we conclude with insights for tool developers that follow ChatGPT to provide detailed descriptions that can enhance the tool selection performance of LLMs.

We present a compact design of dual-beam Zeeman slower optimized for efficient production of cold atom applications. Traditional single-beam configurations face challenges from substantial residual atomic flux impacting downstream optical windows, resulting in increased system size, atomic deposition contamination, and a reduced operational lifetime. Our approach employs two oblique laser beams and a capillary-array collimation system to address these challenges while maintaining efficient deceleration. For rubidium (^{87}Rb), simulations demonstrate a significant increase in the fraction of atoms captured by a two-dimensional magneto-optical trap (2D-MOT) and nearly eliminate atom-induced contamination probability at optical windows, all within a compact Zeeman slower length of 44 cm. Experimental validation with Rb and Yb demonstrates highly efficient atomic loading within the same compact design. This advancement represents a substantial improvement for high-flux cold atom applications, providing reliable performance for high-precision metrology, quantum computation and simulation.

We introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering near SoTA performance across a range of evaluations with a >10x reduction in latency and > 8x reduction in memory. Our experiments systematically traverse this frontier, charting the trade-off induced by roto-equivariance, conservatism and graph sparsity. Contrary to recent literature, we find that non-equivariant, non-conservative architectures can accurately model physical properties, including those which require higher-order derivatives of the potential energy surface. This model release is guided by the principle that the most valuable foundation models for atomic simulation will excel on all fronts: accuracy, latency and system size scalability. The reward for doing so is a new era of computational chemistry driven by high-throughput and mesoscale all-atom simulations.

We introduce featom, an open source code that implements a high-order finite element solver for the radial Schr\"odinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or exponential, and the convergence can be systematically controlled by increasing the number and/or polynomial order of the finite element basis functions. The Dirac equation is solved using a squared Hamiltonian approach to eliminate spurious states. To address the slow convergence of the kappa=pm1 states due to divergent derivatives at the origin, we incorporate known asymptotic forms into the solutions. We achieve a high level of accuracy (10^{-8} Hartree) for total energies and eigenvalues of heavy atoms such as uranium in both Schr\"odinger and Dirac Kohn-Sham solutions. We provide detailed convergence studies and computational parameters required to attain commonly required accuracies. Finally, we compare our results with known analytic results as well as the results of other methods. In particular, we calculate benchmark results for atomic numbers (Z) from 1 to 92, verifying current benchmarks. We demonstrate significant speedup compared to the state-of-the-art shooting solver dftatom. An efficient, modular Fortran 2008 implementation, is provided under an open source, permissive license, including examples and tests, wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines.

Large language models (LLMs) exhibit remarkable problem-solving abilities, but struggle with complex tasks due to static internal knowledge. Retrieval-Augmented Generation (RAG) enhances access to external information, yet remains limited in multi-hop reasoning and strategic search due to rigid workflows. Recent advancements in agentic deep research empower LLMs to autonomously reason, search, and synthesize information. However, current approaches relying on outcome-based reinforcement learning (RL) face critical issues such as conflicting gradients and reward sparsity, limiting performance gains and training efficiency. To address these, we first propose Atomic Thought, a novel LLM thinking paradigm that decomposes reasoning into fine-grained functional units. These units are supervised by Reasoning Reward Models (RRMs), which provide Atomic Thought Rewards (ATR) for fine-grained guidance. Building on this, we propose Atom-Searcher, a novel RL framework for agentic deep research that integrates Atomic Thought and ATR. Atom-Searcher uses a curriculum-inspired reward schedule, prioritizing process-level ATR early and transitioning to outcome rewards, accelerating convergence on effective reasoning paths. Experiments on seven benchmarks show consistent improvements over the state-of-the-art. Key advantages include: (1) Atom-Searcher scales computation at test-time. (2) Atomic Thought provides supervision anchors for RRMs, bridging deep research tasks and RRMs. (3) Atom-Searcher exhibits more interpretable, human-like reasoning patterns.

Recent advancements in tool-equipped Agents (LLMs) have enabled complex tasks like secure database interactions and multi-agent code development. However, scaling tool capacity beyond agent reasoning or model limits remains a challenge. In this paper, we address these challenges by introducing Toolshed Knowledge Bases, a tool knowledge base (vector database) designed to store enhanced tool representations and optimize tool selection for large-scale tool-equipped Agents. Additionally, we propose Advanced RAG-Tool Fusion, a novel ensemble of tool-applied advanced retrieval-augmented generation (RAG) techniques across the pre-retrieval, intra-retrieval, and post-retrieval phases, without requiring model fine-tuning. During pre-retrieval, tool documents are enhanced with key information and stored in the Toolshed Knowledge Base. Intra-retrieval focuses on query planning and transformation to increase retrieval accuracy. Post-retrieval refines the retrieved tool documents and enables self-reflection. Furthermore, by varying both the total number of tools (tool-M) an Agent has access to and the tool selection threshold (top-k), we address trade-offs between retrieval accuracy, agent performance, and token cost. Our approach achieves 46%, 56%, and 47% absolute improvements on the ToolE single-tool, ToolE multi-tool and Seal-Tools benchmark datasets, respectively (Recall@5).

For robotic manipulation, existing robotics datasets and simulation benchmarks predominantly cater to robot-arm platforms. However, for humanoid robots equipped with dual arms and dexterous hands, simulation tasks and high-quality demonstrations are notably lacking. Bimanual dexterous manipulation is inherently more complex, as it requires coordinated arm movements and hand operations, making autonomous data collection challenging. This paper presents HumanoidGen, an automated task creation and demonstration collection framework that leverages atomic dexterous operations and LLM reasoning to generate relational constraints. Specifically, we provide spatial annotations for both assets and dexterous hands based on the atomic operations, and perform an LLM planner to generate a chain of actionable spatial constraints for arm movements based on object affordances and scenes. To further improve planning ability, we employ a variant of Monte Carlo tree search to enhance LLM reasoning for long-horizon tasks and insufficient annotation. In experiments, we create a novel benchmark with augmented scenarios to evaluate the quality of the collected data. The results show that the performance of the 2D and 3D diffusion policies can scale with the generated dataset. Project page is https://openhumanoidgen.github.io.

The Model Context Protocol (MCP) introduces a standard specification that defines how Foundation Model (FM)-based agents should interact with external systems by invoking tools. However, to understand a tool's purpose and features, FMs rely on natural-language tool descriptions, making these descriptions a critical component in guiding FMs to select the optimal tool for a given (sub)task and to pass the right arguments to the tool. While defects or smells in these descriptions can misguide FM-based agents, their prevalence and consequences in the MCP ecosystem remain unclear. Hence, we examine 856 tools spread across 103 MCP servers empirically, assess their description quality, and their impact on agent performance. We identify six components of tool descriptions from the literature, develop a scoring rubric utilizing these components, and then formalize tool description smells based on this rubric. By operationalizing this rubric through an FM-based scanner, we find that 97.1% of the analyzed tool descriptions contain at least one smell, with 56% failing to state their purpose clearly. While augmenting these descriptions for all components improves task success rates by a median of 5.85 percentage points and improves partial goal completion by 15.12%, it also increases the number of execution steps by 67.46% and regresses performance in 16.67% of cases. These results indicate that achieving performance gains is not straightforward; while execution cost can act as a trade-off, execution context can also impact. Furthermore, component ablations show that compact variants of different component combinations often preserve behavioral reliability while reducing unnecessary token overhead, enabling more efficient use of the FM context window and lower execution costs.

Recent developments in retrieval-augmented generation (RAG) for selecting relevant tools from a tool knowledge base enable LLM agents to scale their complex tool calling capabilities to hundreds or thousands of external tools, APIs, or agents-as-tools. However, traditional RAG-based tool retrieval fails to capture structured dependencies between tools, limiting the retrieval accuracy of a retrieved tool's dependencies. For example, among a vector database of tools, a "get stock price" API requires a "stock ticker" parameter from a "get stock ticker" API, and both depend on OS-level internet connectivity tools. In this paper, we address this limitation by introducing Graph RAG-Tool Fusion, a novel plug-and-play approach that combines the strengths of vector-based retrieval with efficient graph traversal to capture all relevant tools (nodes) along with any nested dependencies (edges) within the predefined tool knowledge graph. We also present ToolLinkOS, a new tool selection benchmark of 573 fictional tools, spanning over 15 industries, each with an average of 6.3 tool dependencies. We demonstrate that Graph RAG-Tool Fusion achieves absolute improvements of 71.7% and 22.1% over na\"ive RAG on ToolLinkOS and ToolSandbox benchmarks, respectively (mAP@10). ToolLinkOS dataset is available at https://github.com/EliasLumer/Graph-RAG-Tool-Fusion-ToolLinkOS

Large Language Models can break through knowledge and timeliness limitations by invoking external tools within the Model Context Protocol framework to achieve automated execution of complex tasks. However, with the rapid growth of enterprise-scale MCP services, efficiently and accurately matching target functionalities among thousands of heterogeneous tools has become a core challenge restricting system practicality. Existing approaches generally rely on full-prompt injection or static semantic retrieval, facing issues including semantic disconnection between user queries and tool descriptions, context inflation in LLM input, and high inference latency. To address these challenges, this paper proposes Z-Space, a data-generation-oriented multi-agent collaborative tool invocation framework Z-Space. The Z-Space framework establishes a multi-agent collaborative architecture and tool filtering algorithm: (1) A structured semantic understanding of user queries is achieved through an intent parsing model; (2) A tool filtering module (FSWW) based on fused subspace weighted algorithm realizes fine-grained semantic alignment between intents and tools without parameter tuning; (3) An inference execution agent is constructed to support dynamic planning and fault-tolerant execution for multi-step tasks. This framework has been deployed in the Eleme platform's technical division, serving large-scale test data generation scenarios across multiple business units including Taotian, Gaode, and Hema. Production data demonstrates that the system reduces average token consumption in tool inference by 96.26\% while achieving a 92\% tool invocation accuracy rate, significantly enhancing the efficiency and reliability of intelligent test data generation systems.

Tool-using agents based on Large Language Models (LLMs) excel in tasks such as mathematical reasoning and multi-hop question answering. However, in long trajectories, agents often trigger excessive and low-quality tool calls, increasing latency and degrading inference performance, making managing tool-use behavior challenging. In this work, we conduct entropy-based pilot experiments and observe a strong positive correlation between entropy reduction and high-quality tool calls. Building on this finding, we propose using entropy reduction as a supervisory signal and design two reward strategies to address the differing needs of optimizing tool-use behavior. Sparse outcome rewards provide coarse, trajectory-level guidance to improve efficiency, while dense process rewards offer fine-grained supervision to enhance performance. Experiments across diverse domains show that both reward designs improve tool-use behavior: the former reduces tool calls by 72.07% compared to the average of baselines, while the latter improves performance by 22.27%. These results position entropy reduction as a key mechanism for enhancing tool-use behavior, enabling agents to be more adaptive in real-world applications.

We report on the trapping of single rubidium atoms in large arrays of optical tweezers comprising up to 2088 sites in a cryogenic environment at 6 K. Our approach relies on the use of microscope objectives that are in-vacuum but at room temperature, in combination with windowless thermal shields into which the objectives are protruding to ensure a cryogenic environment for the trapped atoms. To achieve enough optical power for efficient trapping, we combine two lasers at slightly different wavelengths. We discuss the performance and limitations of our design. Finally, we demonstrate atom-by-atom rearrangement of an 828-atom target array using moving optical tweezers controlled by a field-programmable gate array.

In today's rapidly expanding data landscape, knowledge extraction from unstructured text is vital for real-time analytics, temporal inference, and dynamic memory frameworks. However, traditional static knowledge graph (KG) construction often overlooks the dynamic and time-sensitive nature of real-world data, limiting adaptability to continuous changes. Moreover, recent zero- or few-shot approaches that avoid domain-specific fine-tuning or reliance on prebuilt ontologies often suffer from instability across multiple runs, as well as incomplete coverage of key facts. To address these challenges, we introduce ATOM (AdapTive and OptiMized), a few-shot and scalable approach that builds and continuously updates Temporal Knowledge Graphs (TKGs) from unstructured texts. ATOM splits input documents into minimal, self-contained "atomic" facts, improving extraction exhaustivity and stability. Then, it constructs atomic TKGs from these facts while employing a dual-time modeling that distinguishes when information is observed from when it is valid. The resulting atomic TKGs are subsequently merged in parallel. Empirical evaluations demonstrate that ATOM achieves ~18% higher exhaustivity, ~17% better stability, and over 90% latency reduction compared to baseline methods, demonstrating a strong scalability potential for dynamic TKG construction.

Tool use has turned large language models (LLMs) into powerful agents that can perform complex multi-step tasks by dynamically utilising external software components. However, these tools must be implemented in advance by human developers, hindering the applicability of LLM agents in domains which demand large numbers of highly specialised tools, like in life sciences and medicine. Motivated by the growing trend of scientific studies accompanied by public code repositories, we propose ToolMaker, a novel agentic framework that autonomously transforms papers with code into LLM-compatible tools. Given a short task description and a repository URL, ToolMaker autonomously installs required dependencies and generates code to perform the task, using a closed-loop self-correction mechanism to iteratively diagnose and rectify errors. To evaluate our approach, we introduce a benchmark comprising 15 diverse and complex computational tasks spanning both medical and non-medical domains with over 100 unit tests to objectively assess tool correctness and robustness. ToolMaker correctly implements 80% of the tasks, substantially outperforming current state-of-the-art software engineering agents. ToolMaker therefore is a step towards fully autonomous agent-based scientific workflows.

The growing demand for Large Language Models (LLMs) in applications such as content generation, intelligent chatbots, and sentiment analysis poses considerable challenges for LLM service providers. To efficiently use GPU resources and boost throughput, batching multiple requests has emerged as a popular paradigm; to further speed up batching, LLM quantization techniques reduce memory consumption and increase computing capacity. However, prevalent quantization schemes (e.g., 8-bit weight-activation quantization) cannot fully leverage the capabilities of modern GPUs, such as 4-bit integer operators, resulting in sub-optimal performance. To maximize LLMs' serving throughput, we introduce Atom, a low-bit quantization method that achieves high throughput improvements with negligible accuracy loss. Atom significantly boosts serving throughput by using low-bit operators and considerably reduces memory consumption via low-bit quantization. It attains high accuracy by applying a novel mixed-precision and fine-grained quantization process. We evaluate Atom on 4-bit weight-activation quantization setups in the serving context. Atom improves end-to-end throughput by up to 7.73times compared to the FP16 and by 2.53times compared to INT8 quantization, while maintaining the same latency target.

Tools serve as pivotal interfaces that enable humans to understand and reshape the world. With the advent of foundational models, AI systems can utilize tools to expand their capabilities and interact with the world. Existing tool learning methodologies, encompassing supervised fine-tuning and prompt engineering approaches, often induce language models to utilize tools indiscriminately, as complex problems often exceed their own competencies. However, introducing tools for simple tasks, which the models themselves can readily resolve, can inadvertently propagate errors rather than enhance performance. This leads to the research question: can we teach language models when and how to use tools? To meet this need, we propose Tool leaRning wIth exeCution fEedback (TRICE), a two-stage end-to-end framework that enables the model to continually learn through feedback derived from tool execution, thereby learning when and how to use tools effectively. Experimental results, backed by further analysis, show that TRICE can make the language model to selectively use tools by decreasing the model's dependency on tools while enhancing the performance. Code and datasets will be available in https://github.com/zjunlp/trice.

Recent advancements in Large Language Models (LLMs) and the introduction of the Model Context Protocol (MCP) have significantly expanded LLM agents' capability to interact dynamically with external tools and APIs. However, existing tool selection frameworks do not integrate MCP servers, instead relying heavily on error-prone manual updates to monolithic local tool repositories, leading to duplication, inconsistencies, and inefficiencies. Additionally, current approaches abstract tool selection before the LLM agent is invoked, limiting its autonomy and hindering dynamic re-querying capabilities during multi-turn interactions. To address these issues, we introduce ScaleMCP, a novel tool selection approach that dynamically equips LLM agents with a MCP tool retriever, giving agents the autonomy to add tools into their memory, as well as an auto-synchronizing tool storage system pipeline through CRUD (create, read, update, delete) operations with MCP servers as the single source of truth. We also propose a novel embedding strategy, Tool Document Weighted Average (TDWA), designed to selectively emphasize critical components of tool documents (e.g. tool name or synthetic questions) during the embedding process. Comprehensive evaluations conducted on a created dataset of 5,000 financial metric MCP servers, across 10 LLM models, 5 embedding models, and 5 retriever types, demonstrate substantial improvements in tool retrieval and agent invocation performance, emphasizing ScaleMCP's effectiveness in scalable, dynamic tool selection and invocation.

Large language models (LLMs) can now access a wide range of external tools, thanks to the Model Context Protocol (MCP). This greatly expands their abilities as various agents. However, LLMs rely entirely on the text descriptions of tools to decide which ones to use--a process that is surprisingly fragile. In this work, we expose a vulnerability in prevalent tool/function-calling protocols by investigating a series of edits to tool descriptions, some of which can drastically increase a tool's usage from LLMs when competing with alternatives. Through controlled experiments, we show that tools with properly edited descriptions receive over 10 times more usage from GPT-4.1 and Qwen2.5-7B than tools with original descriptions. We further evaluate how various edits to tool descriptions perform when competing directly with one another and how these trends generalize or differ across a broader set of 10 different models. These phenomenons, while giving developers a powerful way to promote their tools, underscore the need for a more reliable foundation for agentic LLMs to select and utilize tools and resources.

This article presents a review about the main CERN n\_TOF contributions to the field of neutron-capture experiments of interest for s-process nucleosynthesis studies over the last 25 years, with special focus on the measurement of radioactive isotopes. A few recent capture experiments on stable isotopes of astrophysical interest are also discussed. Results on s-process branching nuclei are appropriate to illustrate how advances in detection systems and upgrades in the facility have enabled increasingly challenging experiments and, as a consequence, have led to a better understanding and modeling of the s-process mechanism of nucleosynthesis. New endeavors combining radioactive-ion beams from ISOLDE for the production of radioisotopically pure samples for activation experiments at the new NEAR facility at n\_TOF are briefly discussed. On the basis of these new exciting results, also current limitations of state-of-the-art TOF and activation techniques will be depicted, thereby showing the pressing need for further upgrades and enhancements on both facilities and detection systems. A brief account of the potential technique based on inverse kinematics for direct neutron-capture measurements is also presented.

Scaling test-time computation improves performance across different tasks on large language models (LLMs), which has also been extended to tool-augmented agents. For these agents, scaling involves not only "thinking" in tokens but also "acting" via tool calls. The number of tool calls directly bounds the agent's interaction with the external environment. However, we find that simply granting agents a larger tool-call budget fails to improve performance, as they lack "budget awareness" and quickly hit a performance ceiling. To address this, we study how to scale such agents effectively under explicit tool-call budgets, focusing on web search agents. We first introduce the Budget Tracker, a lightweight plug-in that provides the agent with continuous budget awareness, enabling simple yet effective scaling. We further develop BATS (Budget Aware Test-time Scaling), an advanced framework that leverages this awareness to dynamically adapt its planning and verification strategy, deciding whether to "dig deeper" on a promising lead or "pivot" to new paths based on remaining resources. To analyze cost-performance scaling in a controlled manner, we formalize a unified cost metric that jointly accounts for token and tool consumption. We provide the first systematic study on budget-constrained agents, showing that budget-aware methods produce more favorable scaling curves and push the cost-performance Pareto frontier. Our work offers empirical insights toward a more transparent and principled understanding of scaling in tool-augmented agents.

Large language model (LLM)-based agents increasingly rely on tool use to complete real-world tasks. While existing works evaluate the LLMs' tool use capability, they largely focus on the final answers yet overlook the detailed tool usage trajectory, i.e., whether tools are selected, parameterized, and ordered correctly. We introduce TRAJECT-Bench, a trajectory-aware benchmark to comprehensively evaluate LLMs' tool use capability through diverse tasks with fine-grained evaluation metrics. TRAJECT-Bench pairs high-fidelity, executable tools across practical domains with tasks grounded in production-style APIs, and synthesizes trajectories that vary in breadth (parallel calls) and depth (interdependent chains). Besides final accuracy, TRAJECT-Bench also reports trajectory-level diagnostics, including tool selection and argument correctness, and dependency/order satisfaction. Analyses reveal failure modes such as similar tool confusion and parameter-blind selection, and scaling behavior with tool diversity and trajectory length where the bottleneck of transiting from short to mid-length trajectories is revealed, offering actionable guidance for LLMs' tool use.

Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce AtomGPT, a model specifically developed for materials design based on transformer architectures, to demonstrate the capability for both atomistic property prediction and structure generation. We show that a combination of chemical and structural text descriptions can efficiently predict material properties with accuracy comparable to graph neural network models, including formation energies, electronic bandgaps from two different methods and superconducting transition temperatures. Furthermore, we demonstrate that AtomGPT can generate atomic structures for tasks such as designing new superconductors, with the predictions validated through density functional theory calculations. This work paves the way for leveraging LLMs in forward and inverse materials design, offering an efficient approach to the discovery and optimization of materials.

Large Language Model (LLM)-based agents are increasingly deployed for complex, tool-based tasks where long-term memory is critical to driving actions. Existing benchmarks, however, primarily test a angent's ability to passively retrieve isolated facts in response to explicit questions. They fail to evaluate the more crucial capability of actively applying memory to execute tasks. To address this gap, we introduce Mem2ActBench, a benchmark for evaluating whether agents can proactively leverage long-term memory to execute tool-based actions by selecting appropriate tools and grounding their parameters. The benchmark simulates persistent assistant usage, where users mention the same topic across long, interrupted interactions and expect previously established preferences and task states to be implicitly applied. We build the dataset with an automated pipeline that merges heterogeneous sources (ToolACE, BFCL, Oasst1), resolves conflicts via consistency modeling, and synthesizes 2,029 sessions with 12 user--assistant--tool turns on average. From these memory chains, a reverse-generation method produces 400 tool-use tasks, with human evaluation confirming 91.3\% are strongly memory-dependent. Experiments on seven memory frameworks show that current systems remain inadequate at actively utilizing memory for parameter grounding, highlighting the need for more effective approaches to evaluate and improve memory application in task execution.

The performance of LLM-based agents depends not only on the agent itself but also on the quality of the tool interfaces it consumes. While prior work has focused heavily on agent fine-tuning, tool interfaces-including natural language descriptions and parameter schemas-remain largely human-oriented and often become a bottleneck, especially when agents must select from large candidate tool sets. Existing approaches to improving tool interfaces rely on execution traces, which are frequently unavailable in cold-start or privacy-constrained settings, and typically optimize each tool independently, limiting scalability and generalization to unseen tools. We propose Trace-Free+, a curriculum learning framework that progressively transfers supervision from trace-rich settings to trace-free deployment, encouraging the model to abstract reusable interface-usage patterns and tool usage outcomes. To support this approach, we construct a large-scale dataset of high-quality tool interfaces using a structured workflow over a diverse collection of tools. Experiments on StableToolBench and RestBench show consistent gains on unseen tools, strong cross-domain generalization, and robustness as the number of candidate tools scales to over 100, demonstrating that tool interface optimization is a practical and deployable complement to agent fine-tuning.

Tool-using LLM agents still struggle in open-world settings with large tool pools, long-horizon objectives, wild constraints, and unreliable tool states. For scalable and realistic training and testing, we introduce an open-world tool-using environment, built on 5,571 format unified tools across 204 commonly used apps. It includes a task creation engine that synthesizes long-horizon, multi-tool workflows with wild constraints, and a state controller that injects interruptions and failures to stress-test robustness. On top of this environment, we develop a tool select-then-execute agent framework with a planner-actor decomposition to separate deliberate reasoning and self-correction from step-wise execution. Comprehensive evaluation of state-of-the-art LLMs reveals the misalignment between tool planning and execution abilities, the constraint following weakness of existing LLMs, and DeepSeek-v3.2's strongest robustness. Finally, we collect 1,170 trajectories from our environment to fine-tune LLMs, achieving superior performance to baselines using 119k samples, indicating the environment's value as both a realistic benchmark and a data engine for tool-using agents. Our code and data will be publicly released.

Large Language Model (LLM) agents have emerged as powerful tools for automating complex tasks by leveraging the reasoning and decision-making abilities of LLMs. However, a major bottleneck in current agent frameworks lies in the high inference cost of tool selection, especially in approaches like ReAct that repeatedly invoke the LLM to determine which tool to use at each step. In this work, we propose AutoTool, a novel graph-based framework that bypasses repeated LLM inference by exploiting a key empirical observation: tool usage inertia - the tendency of tool invocations to follow predictable sequential patterns. AutoTool constructs a directed graph from historical agent trajectories, where nodes represent tools and edges capture transition probabilities, effectively modeling the inertia in tool selection. It further integrates parameter-level information to refine tool input generation. By traversing this structured representation, AutoTool efficiently selects tools and their parameters with minimal reliance on LLM inference. Extensive experiments across diverse agent tasks demonstrate that AutoTool reduces inference costs by up to 30% while maintaining competitive task completion rates, offering a practical and scalable enhancement for inference-heavy frameworks. Our work highlights the promise of integrating statistical structure into LLM agent design for greater efficiency without sacrificing performance.

In this paper, we address the challenging task of multimodal mathematical reasoning by incorporating the ability of ``slow thinking" into multimodal large language models (MLLMs). Contrary to existing methods that rely on direct or fast thinking, our key idea is to construct long chains of thought (CoT) consisting of atomic actions in a step-by-step manner, guiding MLLMs to perform complex reasoning. To this end, we design a novel AtomThink framework composed of three key modules: (i) a CoT annotation engine that automatically generates high-quality CoT annotations to address the lack of high-quality visual mathematical data; (ii) an atomic step fine-tuning strategy that jointly optimizes an MLLM and a policy reward model (PRM) for step-wise reasoning; and (iii) four different search strategies that can be applied with the PRM to complete reasoning. Additionally, we propose AtomMATH, a large-scale multimodal dataset of long CoTs, and an atomic capability evaluation metric for mathematical tasks. Extensive experimental results show that the proposed AtomThink significantly improves the performance of baseline MLLMs, achieving approximately 50\% relative accuracy gains on MathVista and 120\% on MathVerse. To support the advancement of multimodal slow-thinking models, we will make our code and dataset publicly available on https://github.com/Quinn777/AtomThink.

Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems - such as molecules and materials - the generative processes are usually highly specific to the target system despite the underlying physics being the same. We introduce the All-atom Diffusion Transformer (ADiT), a unified latent diffusion framework for jointly generating both periodic materials and non-periodic molecular systems using the same model: (1) An autoencoder maps a unified, all-atom representations of molecules and materials to a shared latent embedding space; and (2) A diffusion model is trained to generate new latent embeddings that the autoencoder can decode to sample new molecules or materials. Experiments on QM9 and MP20 datasets demonstrate that jointly trained ADiT generates realistic and valid molecules as well as materials, exceeding state-of-the-art results from molecule and crystal-specific models. ADiT uses standard Transformers for both the autoencoder and diffusion model, resulting in significant speedups during training and inference compared to equivariant diffusion models. Scaling ADiT up to half a billion parameters predictably improves performance, representing a step towards broadly generalizable foundation models for generative chemistry. Open source code: https://github.com/facebookresearch/all-atom-diffusion-transformer

To enhance large language models (LLMs) for chemistry problem solving, several LLM-based agents augmented with tools have been proposed, such as ChemCrow and Coscientist. However, their evaluations are narrow in scope, leaving a large gap in understanding the benefits of tools across diverse chemistry tasks. To bridge this gap, we develop ChemAgent, an enhanced chemistry agent over ChemCrow, and conduct a comprehensive evaluation of its performance on both specialized chemistry tasks and general chemistry questions. Surprisingly, ChemAgent does not consistently outperform its base LLMs without tools. Our error analysis with a chemistry expert suggests that: For specialized chemistry tasks, such as synthesis prediction, we should augment agents with specialized tools; however, for general chemistry questions like those in exams, agents' ability to reason correctly with chemistry knowledge matters more, and tool augmentation does not always help.

This report is a primarily survey on the chemical nature of some exotic species containing the positively charged muon and the muonic Helium, i.e., the negatively charged muon plus helium nucleus, as exotic isotopes of hydrogen, using the newly developed multi-component quantum theory of atoms in molecules (MC-QTAIM) analysis, employing ab initio non-Born-Oppenhiemer wavefunctions. Accordingly, the "atoms in molecules" analysis performed on various asymmetric exotic isotopomers of hydrogen molecule, recently detected experimentally [Science 331, 448 (2011)], demonstrates that both the exotic isotopes are capable of forming atoms in molecules and retaining the identity of hydrogen atom. Various derived properties of atomic basins containing muonic helium cast no doubt that apart from its short life time, it is a heavier isotope of hydrogen while the properties of basins containing the positively charged muon are more remote from those of the orthodox hydrogen basins, capable of appreciable donation of electrons as well as large charge polarization; however, with some tolerance, they may be categorized also as hydrogen basins though with a smaller electronegativity. All in all, present study also clearly demonstrates that the MC-QTAIM analysis is an efficient approach to decipher the chemical nature of species containing exotic constituents, hard to be elucidated by experimental and/or alternative theoretical schemes.

Tool selection is a key component of LLM agents. A popular approach follows a two-step process - retrieval and selection - to pick the most appropriate tool from a tool library for a given task. In this work, we introduce ToolHijacker, a novel prompt injection attack targeting tool selection in no-box scenarios. ToolHijacker injects a malicious tool document into the tool library to manipulate the LLM agent's tool selection process, compelling it to consistently choose the attacker's malicious tool for an attacker-chosen target task. Specifically, we formulate the crafting of such tool documents as an optimization problem and propose a two-phase optimization strategy to solve it. Our extensive experimental evaluation shows that ToolHijacker is highly effective, significantly outperforming existing manual-based and automated prompt injection attacks when applied to tool selection. Moreover, we explore various defenses, including prevention-based defenses (StruQ and SecAlign) and detection-based defenses (known-answer detection, DataSentinel, perplexity detection, and perplexity windowed detection). Our experimental results indicate that these defenses are insufficient, highlighting the urgent need for developing new defense strategies.

Current LLM coding agents are predominantly trained on composite benchmarks (e.g., bug fixing), which often leads to task-specific overfitting and limited generalization. To address this, we propose a novel scaling paradigm that shifts the focus from task-level optimization to atomic skill mastery. We first formalize five fundamental atomic skills, code localization, code editing, unit-test generation, issue reproduction, and code review, that serve as the basis vectors for complex software engineering tasks. Compared with composite coding tasks, these atomic skills are more generalizable and composable. Then, we scale coding agents by performing joint RL over atomic skills. In this manner, atomic skills are consistently improved without negative interference or trade-offs between them. Notably, we observe that improvements in these atomic skills generalize well to other unseen composite coding tasks, such as bug-fixing, code refactoring, machine learning engineering, and code security. The observation motivates a new scaling paradigm for coding agents by training with atomic skills. Extensive experiments demonstrate the effectiveness of our proposed paradigm. Notably, our joint RL improves average performance by 18.7% on 5 atomic skills and 5 composite tasks.

Classical force fields (FF) based on machine learning (ML) methods show great potential for large scale simulations of materials. MLFFs have hitherto largely been designed and fitted for specific systems and are not usually transferable to chemistries beyond the specific training set. We develop a unified atomisitic line graph neural network-based FF (ALIGNN-FF) that can model both structurally and chemically diverse materials with any combination of 89 elements from the periodic table. To train the ALIGNN-FF model, we use the JARVIS-DFT dataset which contains around 75000 materials and 4 million energy-force entries, out of which 307113 are used in the training. We demonstrate the applicability of this method for fast optimization of atomic structures in the crystallography open database and by predicting accurate crystal structures using genetic algorithm for alloys.

Language models (LMs) are powerful yet mostly for text generation tasks. Tools have substantially enhanced their performance for tasks that require complex skills. However, many works adopt the term "tool" in different ways, raising the question: What is a tool anyway? Subsequently, where and how do tools help LMs? In this survey, we provide a unified definition of tools as external programs used by LMs, and perform a systematic review of LM tooling scenarios and approaches. Grounded on this review, we empirically study the efficiency of various tooling methods by measuring their required compute and performance gains on various benchmarks, and highlight some challenges and potential future research in the field.

Field evaporation from ionic or covalently bonded materials often leads to the emission of molecular ions. The metastability of these molecular ions, particularly under the influence of the intense electrostatic field (1010 Vm-1), makes them prone to dissociation with or without an exchange of energy amongst them. These processes can affect the analytical performance of atom probe tomography (APT). For instance, neutral species formed through dissociation may not be detected at all or with a time of flight no longer related to their mass, causing their loss from the analysis. Here, we evaluated the changes in the measured composition of FeO, Fe2O3 and Fe3O4 across a wide range of analysis conditions. Possible dissociation reactions are predicted by density-functional theory (DFT) calculations considering the spin states of the molecules. The energetically favoured reactions are traced on to the multi-hit ion correlation histograms, to confirm their existence within experiments, using an automated Python-based routine. The detected reactions are carefully analysed to reflect upon the influence of these neutrals from dissociation reactions on the performance of APT for analysing iron oxides.

Large Language Model (LLM) agents have shown significant autonomous capabilities in dynamically searching and incorporating relevant tools or Model Context Protocol (MCP) servers for individual queries. However, fixed context windows limit effectiveness in multi-turn interactions requiring repeated, independent tool usage. We introduce MemTool, a short-term memory framework enabling LLM agents to dynamically manage tools or MCP server contexts across multi-turn conversations. MemTool offers three agentic architectures: 1) Autonomous Agent Mode, granting full tool management autonomy, 2) Workflow Mode, providing deterministic control without autonomy, and 3) Hybrid Mode, combining autonomous and deterministic control. Evaluating each MemTool mode across 13+ LLMs on the ScaleMCP benchmark, we conducted experiments over 100 consecutive user interactions, measuring tool removal ratios (short-term memory efficiency) and task completion accuracy. In Autonomous Agent Mode, reasoning LLMs achieve high tool-removal efficiency (90-94% over a 3-window average), while medium-sized models exhibit significantly lower efficiency (0-60%). Workflow and Hybrid modes consistently manage tool removal effectively, whereas Autonomous and Hybrid modes excel at task completion. We present trade-offs and recommendations for each MemTool mode based on task accuracy, agency, and model capabilities.

In recent years, diffusion-based models have demonstrated exceptional performance in searching for simultaneously stable, unique, and novel (S.U.N.) crystalline materials. However, most of these models don't have the ability to change the number of atoms in the crystal during the generation process, which limits the variability of model sampling trajectories. In this paper, we demonstrate the severity of this restriction and introduce a simple yet powerful technique, mirage infusion, which enables diffusion models to change the state of the atoms that make up the crystal from existent to non-existent (mirage) and vice versa. We show that this technique improves model quality by up to times2.5 compared to the same model without this modification. The resulting model, Mirage Atom Diffusion (MiAD), is an equivariant joint diffusion model for de novo crystal generation that is capable of altering the number of atoms during the generation process. MiAD achieves an 8.2% S.U.N. rate on the MP-20 dataset, which substantially exceeds existing state-of-the-art approaches. The source code can be found at https://github.com/andrey-okhotin/miad.git{github.com/andrey-okhotin/miad}.

Agentic systems enable the intelligent use of research tooling, augmenting a researcher's ability to investigate and propose novel solutions to existing problems. Within Additive Manufacturing (AM), alloy discovery remains a complex challenge, often requiring expertise in the various domains of materials science, thermodynamic simulations, and experimental analysis. Large Language Model (LLM) enabled agents can facilitate this endeavor by utilizing their extensive knowledge base to dispatch tool calls via Model Context Protocol (MCP) to perform actions such as Thermo-Calc property diagram calculations and lack of fusion process map generation. In addition, the multi-agent system developed in this work is able to effectively reason through complex user prompts and provide analysis on the printability of proposed alloys. These agents can dynamically adjust their task trajectory to the outcomes of tool call results, effectively enabling autonomous decision-making in practical environments. This work aims to utilize LLM enabled agents to automate and accelerate the task of alloy discovery within the field of additive manufacturing and showcase the benefits of adopting this multi-agent system.

The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor manufacturing. To address this need, Meta FAIR presents a family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials, and catalysts. We develop empirical scaling laws to help understand how to increase model capacity alongside dataset size to achieve the best accuracy. The UMA small and medium models utilize a novel architectural design we refer to as mixture of linear experts that enables increasing model capacity without sacrificing speed. For example, UMA-medium has 1.4B parameters but only ~50M active parameters per atomic structure. We evaluate UMA models on a diverse set of applications across multiple domains and find that, remarkably, a single model without any fine-tuning can perform similarly or better than specialized models. We are releasing the UMA code, weights, and associated data to accelerate computational workflows and enable the community to continue to build increasingly capable AI models.

Tool-using LLM agents increasingly coordinate real workloads by selecting and chaining third-party tools based on text-visible metadata such as tool names, descriptions, and return messages. We show that this convenience creates a supply-chain attack surface: a malicious MCP tool server can be co-registered alongside normal tools and induce overthinking loops, where individually trivial or plausible tool calls compose into cyclic trajectories that inflate end-to-end tokens and latency without any single step looking abnormal. We formalize this as a structural overthinking attack, distinguishable from token-level verbosity, and implement 14 malicious tools across three servers that trigger repetition, forced refinement, and distraction. Across heterogeneous registries and multiple tool-capable models, the attack causes severe resource amplification (up to 142.4times tokens) and can degrade task outcomes. Finally, we find that decoding-time concision controls do not reliably prevent loop induction, suggesting defenses should reason about tool-call structure rather than tokens alone.

A key strength of managed runtimes over hardware is the ability to gain detailed insight into the dynamic execution of programs with instrumentation. Analyses such as code coverage, execution frequency, tracing, and debugging, are all made easier in a virtual setting. As a portable, low-level bytecode, WebAssembly offers inexpensive in-process sandboxing with high performance. Yet to date, Wasm engines have not offered much insight into executing programs, supporting at best bytecode-level stepping and basic source maps, but no instrumentation capabilities. In this paper, we show the first non-intrusive dynamic instrumentation system for WebAssembly in the open-source Wizard Research Engine. Our innovative design offers a flexible, complete hierarchy of instrumentation primitives that support building high-level, complex analyses in terms of low-level, programmable probes. In contrast to emulation or machine code instrumentation, injecting probes at the bytecode level increases expressiveness and vastly simplifies the implementation by reusing the engine's JIT compiler, interpreter, and deoptimization mechanism rather than building new ones. Wizard supports both dynamic instrumentation insertion and removal while providing consistency guarantees, which is key to composing multiple analyses without interference. We detail a fully-featured implementation in a high-performance multi-tier Wasm engine, show novel optimizations specifically designed to minimize instrumentation overhead, and evaluate performance characteristics under load from various analyses. This design is well-suited for production engine adoption as probes can be implemented to have no impact on production performance when not in use.

To address intricate real-world tasks, there has been a rising interest in tool utilization in applications of large language models (LLMs). To develop LLM-based agents, it usually requires LLMs to understand many tool functions from different tool documentation. But these documentations could be diverse, redundant or incomplete, which immensely affects the capability of LLMs in using tools. To solve this, we introduce EASYTOOL, a framework transforming diverse and lengthy tool documentation into a unified and concise tool instruction for easier tool usage. EasyTool purifies essential information from extensive tool documentation of different sources, and elaborates a unified interface (i.e., tool instruction) to offer standardized tool descriptions and functionalities for LLM-based agents. Extensive experiments on multiple different tasks demonstrate that EasyTool can significantly reduce token consumption and improve the performance of tool utilization in real-world scenarios. Our code will be available at https://github.com/microsoft/JARVIS/ in the future.

Research on self-evolving language agents has accelerated, drawing increasing attention to their ability to create, adapt, and maintain tools from task requirements. However, existing benchmarks predominantly rely on predefined specifications, which limits scalability and hinders truly autonomous evolution. While recent studies attempt to dynamically generate tools, they primarily emphasize downstream performance, resulting in a "black-box" evaluation that makes it difficult to attribute failures to specific causes. To address this, we propose Tool-Genesis, a diagnostic benchmark designed to quantify agent capabilities across multiple dimensions, including interface compliance, functional correctness, and downstream utility. Tool-Genesis evaluates whether agents can construct task-relevant tools solely from abstract requirements (without preset specifications) and use them to solve realistic problems. Crucially, we find that even state-of-the-art models struggle to produce precise tool interfaces or executable logic in a one-shot setting. These minor initial flaws are amplified through the pipeline, leading to a sharp degradation in downstream metrics. We hope Tool-Genesis will guide future research toward training and steering models to synthesize persistent, general-purpose tools that better address real-world challenges.

Point defects play a central role in driving the properties of materials. First-principles methods are widely used to compute defect energetics and structures, including at scale for high-throughput defect databases. However, these methods are computationally expensive, making machine-learning force fields (MLFFs) an attractive alternative for accelerating structural relaxations. Most existing MLFFs are based on graph neural networks (GNNs), which can suffer from oversmoothing and poor representation of long-range interactions. Both of these issues are especially of concern when modeling point defects. To address these challenges, we introduce the Accelerated Deep Atomic Potential Transformer (ADAPT), an MLFF that replaces graph representations with a direct coordinates-in-space formulation and explicitly considers all pairwise atomic interactions. Atoms are treated as tokens, with a Transformer encoder modeling their interactions. Applied to a dataset of silicon point defects, ADAPT achieves a roughly 33 percent reduction in both force and energy prediction errors relative to a state-of-the-art GNN-based model, while requiring only a fraction of the computational cost.

Recent research shows the potential of enhancing the problem-solving ability of large language models (LLMs) through the use of external tools. However, prior work along this line depends on the availability of existing tools. In this work, we take an initial step towards removing this dependency by proposing a closed-loop framework, referred to as LLMs As Tool Makers (LATM), where LLMs create their own reusable tools for problem-solving. Our approach consists of two key phases: 1) tool making: an LLM acts as the tool maker that crafts tools for given tasks, where a tool is implemented as a Python utility function. 2) tool using: an LLM acts as the tool user, which applies the tool built by the tool maker for problem-solving. The tool user can be either the same or a different LLM from the tool maker. Tool-making enables an LLM to continually generate tools that can be applied to different requests so that future requests can call the corresponding APIs when beneficial for solving the tasks. Furthermore, the division of labor among LLMs for tool-making and tool-using phases introduces the opportunity to achieve cost effectiveness without degrading the quality of generated tools and problem solutions. For example, recognizing that tool-making demands more sophisticated capabilities than tool-using, we can apply a powerful yet resource-intensive model as the tool maker, and a lightweight while cost-effective model as the tool user. We validate the effectiveness of our approach across a variety of complex reasoning tasks, including Big-Bench tasks. With GPT-4 as the tool maker and GPT-3.5 as the tool user, LATM can achieve performance that is on par with using GPT-4 for both tool making and tool using, while the inference cost is significantly reduced.

Reward-guided search methods have demonstrated strong potential in enhancing tool-using agents by effectively guiding sampling and exploration over complex action spaces. As a core design, those search methods utilize process reward models (PRMs) to provide step-level rewards, enabling more fine-grained monitoring. However, there is a lack of systematic and reliable evaluation benchmarks for PRMs in tool-using settings. In this paper, we introduce ToolPRMBench, a large-scale benchmark specifically designed to evaluate PRMs for tool-using agents. ToolPRMBench is built on top of several representative tool-using benchmarks and converts agent trajectories into step-level test cases. Each case contains the interaction history, a correct action, a plausible but incorrect alternative, and relevant tool metadata. We respectively utilize offline sampling to isolate local single-step errors and online sampling to capture realistic multi-step failures from full agent rollouts. A multi-LLM verification pipeline is proposed to reduce label noise and ensure data quality. We conduct extensive experiments across large language models, general PRMs, and tool-specialized PRMs on ToolPRMBench. The results reveal clear differences in PRM effectiveness and highlight the potential of specialized PRMs for tool-using. Code and data will be released at https://github.com/David-Li0406/ToolPRMBench.

Since the introduction of the Model Context Protocol (MCP), the number of available tools for Large Language Models (LLMs) has increased significantly. These task-specific tool sets offer an alternative to general-purpose tools such as web browsers, while being easier to develop and maintain than GUIs. However, current general-purpose agents predominantly rely on web browsers for interacting with the environment. Here, we introduce TheMCPCompany, a benchmark for evaluating tool-calling agents on tasks that involve interacting with various real-world services. We use the REST APIs of these services to create MCP servers, which include over 18,000 tools. We also provide manually annotated ground-truth tools for each task. In our experiments, we use the ground truth tools to show the potential of tool-calling agents for both improving performance and reducing costs assuming perfect tool retrieval. Next, we explore agent performance using tool retrieval to study the real-world practicality of tool-based agents. While all models with tool retrieval perform similarly or better than browser-based agents, smaller models cannot take full advantage of the available tools through retrieval. On the other hand, GPT-5's performance with tool retrieval is very close to its performance with ground-truth tools. Overall, our work shows that the most advanced reasoning models are effective at discovering tools in simpler environments, but seriously struggle with navigating complex enterprise environments. TheMCPCompany reveals that navigating tens of thousands of tools and combining them in non-trivial ways to solve complex problems is still a challenging task for current models and requires both better reasoning and better retrieval models.

We introduce Orb, a family of universal interatomic potentials for atomistic modelling of materials. Orb models are 3-6 times faster than existing universal potentials, stable under simulation for a range of out of distribution materials and, upon release, represented a 31% reduction in error over other methods on the Matbench Discovery benchmark. We explore several aspects of foundation model development for materials, with a focus on diffusion pretraining. We evaluate Orb as a model for geometry optimization, Monte Carlo and molecular dynamics simulations.

Atomic layer deposition (ALD) is widely studied for numerous applications and is commercially employed in the semiconductor industry, where planar substrates are the norm. However, the inherent ALD feature of coating virtually any surface geometry with atomistic thickness control is equally attractive for coating particulate materials (supports). In this review, we provide a comprehensive overview of the developments in this decades-old field of ALD on particulate materials, drawing on a bottom-up and quantitative analysis of 799 articles from this field. The obtained dataset is the basis for abstractions regarding reactor types (specifically for particles), coating materials, reactants, supports and processing conditions. Furthermore, the dataset enables direct access to specific processing conditions (for a given material, surface functionality, application etc.) and increases accessibility of the respective literature. We also review fundamental concepts of ALD on particles, and discuss the most common applications, i.e., catalysis (thermo-, electro-, photo-), batteries, luminescent phosphors and healthcare. Finally, we identify historical trends, and provide an outlook on prospective developments.

Recent large language models (LLMs) advancements sparked a growing research interest in tool assisted LLMs solving real-world challenges, which calls for comprehensive evaluation of tool-use capabilities. While previous works focused on either evaluating over stateless web services (RESTful API), based on a single turn user prompt, or an off-policy dialog trajectory, ToolSandbox includes stateful tool execution, implicit state dependencies between tools, a built-in user simulator supporting on-policy conversational evaluation and a dynamic evaluation strategy for intermediate and final milestones over an arbitrary trajectory. We show that open source and proprietary models have a significant performance gap, and complex tasks like State Dependency, Canonicalization and Insufficient Information defined in ToolSandbox are challenging even the most capable SOTA LLMs, providing brand-new insights into tool-use LLM capabilities. ToolSandbox evaluation framework is released at https://github.com/apple/ToolSandbox

Large Language Models (LLMs) achieve superior performance through training-time scaling, and test-time scaling further enhances their capabilities by conducting effective reasoning during inference. However, as the scale of reasoning increases, existing test-time scaling methods suffer from accumulated historical information, which not only wastes computational resources but also interferes with effective reasoning. To address this issue, we observe that complex reasoning progress is often achieved by solving a sequence of independent subquestions, each being self-contained and verifiable. These subquestions are essentially atomic questions, relying primarily on their current state rather than accumulated history, similar to the memoryless transitions in a Markov process. Based on this observation, we propose Atom of Thoughts (AoT), where each state transition in the reasoning process consists of decomposing the current question into a dependency-based directed acyclic graph and contracting its subquestions, forming a new atomic question state. This iterative decomposition-contraction process continues until reaching directly solvable atomic questions, naturally realizing Markov transitions between question states. Furthermore, these atomic questions can be seamlessly integrated into existing test-time scaling methods, enabling AoT to serve as a plug-in enhancement for improving reasoning capabilities. Experiments across six benchmarks demonstrate the effectiveness of AoT both as a standalone framework and a plug-in enhancement. Notably, on HotpotQA, when applied to gpt-4o-mini, AoT achieves an 80.6% F1 score, surpassing o3-mini by 3.4% and DeepSeek-R1 by 10.6%. The code will be available at https://github.com/qixucen/atom.

Tool use has become central to modern LLM agents, yet interface design is rarely isolated as an experimental variable. This paper studies whether schema based tool contracts and structured validation diagnostics improve reliability under strict interaction budgets. We evaluate three conditions that preserve identical tool semantics and information content: free form documentation, JSON Schema specifications, and JSON Schema with structured diagnostics. We implement a deterministic software engineering sandbox with logs, metrics, configurations, and repository tasks, and evaluate a fully crossed pilot with one open local model, three seeds, three interface conditions, and four budgets. We report end task success, interface misuse, execution failures, semantic misuse, recovery behavior, and overhead. In this pilot, success remains zero across conditions, while schema conditions reduce interface misuse but not semantic misuse. The evidence supports a precise interpretation that interface formalization improves contract adherence, but semantic action quality and timeout sensitive tasks remain dominant bottlenecks under constrained local inference.

Tool learning aims to enhance and expand large language models' (LLMs) capabilities with external tools, which has gained significant attention recently. Current methods have shown that LLMs can effectively handle a certain amount of tools through in-context learning or fine-tuning. However, in real-world scenarios, the number of tools is typically extensive and irregularly updated, emphasizing the necessity for a dedicated tool retrieval component. Tool retrieval is nontrivial due to the following challenges: 1) complex user instructions and tool descriptions; 2) misalignment between tool retrieval and tool usage models. To address the above issues, we propose to enhance tool retrieval with iterative feedback from the large language model. Specifically, we prompt the tool usage model, i.e., the LLM, to provide feedback for the tool retriever model in multi-round, which could progressively improve the tool retriever's understanding of instructions and tools and reduce the gap between the two standalone components. We build a unified and comprehensive benchmark to evaluate tool retrieval models. The extensive experiments indicate that our proposed approach achieves advanced performance in both in-domain evaluation and out-of-domain evaluation.