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Dec 8

Latent Diffusion Model without Variational Autoencoder

Recent progress in diffusion-based visual generation has largely relied on latent diffusion models with variational autoencoders (VAEs). While effective for high-fidelity synthesis, this VAE+diffusion paradigm suffers from limited training efficiency, slow inference, and poor transferability to broader vision tasks. These issues stem from a key limitation of VAE latent spaces: the lack of clear semantic separation and strong discriminative structure. Our analysis confirms that these properties are crucial not only for perception and understanding tasks, but also for the stable and efficient training of latent diffusion models. Motivated by this insight, we introduce SVG, a novel latent diffusion model without variational autoencoders, which leverages self-supervised representations for visual generation. SVG constructs a feature space with clear semantic discriminability by leveraging frozen DINO features, while a lightweight residual branch captures fine-grained details for high-fidelity reconstruction. Diffusion models are trained directly on this semantically structured latent space to facilitate more efficient learning. As a result, SVG enables accelerated diffusion training, supports few-step sampling, and improves generative quality. Experimental results further show that SVG preserves the semantic and discriminative capabilities of the underlying self-supervised representations, providing a principled pathway toward task-general, high-quality visual representations.

KlingTeam Kling Team
·
Oct 17 2

LaFiTe: A Generative Latent Field for 3D Native Texturing

Generating high-fidelity, seamless textures directly on 3D surfaces, what we term 3D-native texturing, remains a fundamental open challenge, with the potential to overcome long-standing limitations of UV-based and multi-view projection methods. However, existing native approaches are constrained by the absence of a powerful and versatile latent representation, which severely limits the fidelity and generality of their generated textures. We identify this representation gap as the principal barrier to further progress. We introduce LaFiTe, a framework that addresses this challenge by learning to generate textures as a 3D generative sparse latent color field. At its core, LaFiTe employs a variational autoencoder (VAE) to encode complex surface appearance into a sparse, structured latent space, which is subsequently decoded into a continuous color field. This representation achieves unprecedented fidelity, exceeding state-of-the-art methods by >10 dB PSNR in reconstruction, by effectively disentangling texture appearance from mesh topology and UV parameterization. Building upon this strong representation, a conditional rectified-flow model synthesizes high-quality, coherent textures across diverse styles and geometries. Extensive experiments demonstrate that LaFiTe not only sets a new benchmark for 3D-native texturing but also enables flexible downstream applications such as material synthesis and texture super-resolution, paving the way for the next generation of 3D content creation workflows.

  • 9 authors
·
Dec 4

Householder Projector for Unsupervised Latent Semantics Discovery

Generative Adversarial Networks (GANs), especially the recent style-based generators (StyleGANs), have versatile semantics in the structured latent space. Latent semantics discovery methods emerge to move around the latent code such that only one factor varies during the traversal. Recently, an unsupervised method proposed a promising direction to directly use the eigenvectors of the projection matrix that maps latent codes to features as the interpretable directions. However, one overlooked fact is that the projection matrix is non-orthogonal and the number of eigenvectors is too large. The non-orthogonality would entangle semantic attributes in the top few eigenvectors, and the large dimensionality might result in meaningless variations among the directions even if the matrix is orthogonal. To avoid these issues, we propose Householder Projector, a flexible and general low-rank orthogonal matrix representation based on Householder transformations, to parameterize the projection matrix. The orthogonality guarantees that the eigenvectors correspond to disentangled interpretable semantics, while the low-rank property encourages that each identified direction has meaningful variations. We integrate our projector into pre-trained StyleGAN2/StyleGAN3 and evaluate the models on several benchmarks. Within only 1% of the original training steps for fine-tuning, our projector helps StyleGANs to discover more disentangled and precise semantic attributes without sacrificing image fidelity.

  • 4 authors
·
Jul 16, 2023

Molecular Graph Generation via Geometric Scattering

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements and bonds respectively. Although existing deep learning models perform remarkably well at predicting physicochemical properties and binding affinities, the generation of new molecules with optimized properties remains challenging. Inherently, most GNNs perform poorly in whole-graph representation due to the limitations of the message-passing paradigm. Furthermore, step-by-step graph generation frameworks that use reinforcement learning or other sequential processing can be slow and result in a high proportion of invalid molecules with substantial post-processing needed in order to satisfy the principles of stoichiometry. To address these issues, we propose a representation-first approach to molecular graph generation. We guide the latent representation of an autoencoder by capturing graph structure information with the geometric scattering transform and apply penalties that structure the representation also by molecular properties. We show that this highly structured latent space can be directly used for molecular graph generation by the use of a GAN. We demonstrate that our architecture learns meaningful representations of drug datasets and provides a platform for goal-directed drug synthesis.

  • 4 authors
·
Oct 12, 2021

Foundation Policies with Hilbert Representations

Unsupervised and self-supervised objectives, such as next token prediction, have enabled pre-training generalist models from large amounts of unlabeled data. In reinforcement learning (RL), however, finding a truly general and scalable unsupervised pre-training objective for generalist policies from offline data remains a major open question. While a number of methods have been proposed to enable generic self-supervised RL, based on principles such as goal-conditioned RL, behavioral cloning, and unsupervised skill learning, such methods remain limited in terms of either the diversity of the discovered behaviors, the need for high-quality demonstration data, or the lack of a clear prompting or adaptation mechanism for downstream tasks. In this work, we propose a novel unsupervised framework to pre-train generalist policies that capture diverse, optimal, long-horizon behaviors from unlabeled offline data such that they can be quickly adapted to any arbitrary new tasks in a zero-shot manner. Our key insight is to learn a structured representation that preserves the temporal structure of the underlying environment, and then to span this learned latent space with directional movements, which enables various zero-shot policy "prompting" schemes for downstream tasks. Through our experiments on simulated robotic locomotion and manipulation benchmarks, we show that our unsupervised policies can solve goal-conditioned and general RL tasks in a zero-shot fashion, even often outperforming prior methods designed specifically for each setting. Our code and videos are available at https://seohong.me/projects/hilp/

  • 3 authors
·
Feb 23, 2024

AvatarTex: High-Fidelity Facial Texture Reconstruction from Single-Image Stylized Avatars

We present AvatarTex, a high-fidelity facial texture reconstruction framework capable of generating both stylized and photorealistic textures from a single image. Existing methods struggle with stylized avatars due to the lack of diverse multi-style datasets and challenges in maintaining geometric consistency in non-standard textures. To address these limitations, AvatarTex introduces a novel three-stage diffusion-to-GAN pipeline. Our key insight is that while diffusion models excel at generating diversified textures, they lack explicit UV constraints, whereas GANs provide a well-structured latent space that ensures style and topology consistency. By integrating these strengths, AvatarTex achieves high-quality topology-aligned texture synthesis with both artistic and geometric coherence. Specifically, our three-stage pipeline first completes missing texture regions via diffusion-based inpainting, refines style and structure consistency using GAN-based latent optimization, and enhances fine details through diffusion-based repainting. To address the need for a stylized texture dataset, we introduce TexHub, a high-resolution collection of 20,000 multi-style UV textures with precise UV-aligned layouts. By leveraging TexHub and our structured diffusion-to-GAN pipeline, AvatarTex establishes a new state-of-the-art in multi-style facial texture reconstruction. TexHub will be released upon publication to facilitate future research in this field.

  • 6 authors
·
Nov 10

LaDiR: Latent Diffusion Enhances LLMs for Text Reasoning

Large Language Models (LLMs) demonstrate their reasoning ability through chain-of-thought (CoT) generation. However, LLM's autoregressive decoding may limit the ability to revisit and refine earlier tokens in a holistic manner, which can also lead to inefficient exploration for diverse solutions. In this paper, we propose LaDiR (Latent Diffusion Reasoner), a novel reasoning framework that unifies the expressiveness of continuous latent representation with the iterative refinement capabilities of latent diffusion models for an existing LLM. We first construct a structured latent reasoning space using a Variational Autoencoder (VAE) that encodes text reasoning steps into blocks of thought tokens, preserving semantic information and interpretability while offering compact but expressive representations. Subsequently, we utilize a latent diffusion model that learns to denoise a block of latent thought tokens with a blockwise bidirectional attention mask, enabling longer horizon and iterative refinement with adaptive test-time compute. This design allows efficient parallel generation of diverse reasoning trajectories, allowing the model to plan and revise the reasoning process holistically. We conduct evaluations on a suite of mathematical reasoning and planning benchmarks. Empirical results show that LaDiR consistently improves accuracy, diversity, and interpretability over existing autoregressive, diffusion-based, and latent reasoning methods, revealing a new paradigm for text reasoning with latent diffusion.

  • 7 authors
·
Oct 6

CoCoVa: Chain of Continuous Vision-Language Thought for Latent Space Reasoning

In human cognition, there exist numerous thought processes that are tacit and beyond verbal expression, enabling us to understand and interact with the world in multiple ways. However, contemporary Vision-Language Models (VLMs) remain constrained to reasoning within the discrete and rigid space of linguistic tokens, thereby bottlenecking the rich, high-dimensional nature of visual perception. To bridge this gap, we propose CoCoVa (Chain of Continuous Vision-Language Thought), a novel framework for vision-language model that leverages continuous cross-modal reasoning for diverse vision-language tasks. The core of CoCoVa is an iterative reasoning cycle, where a novel Latent Q-Former (LQ-Former) acts as a dynamic reasoning engine, iteratively refining a chain of latent thought vectors through cross-modal fusion. To focus this process, a token selection mechanism dynamically identifies salient visual regions, mimicking attentional focus. To ensure these latent thoughts remain grounded, we train the model with a multi-task objective that combines contrastive learning and diffusion-based reconstruction, enforcing alignment between latent representations and both visual and textual modalities. Evaluations show CoCoVa improves accuracy and token efficiency over strong baselines. With a 1.5B backbone, it competes with or surpasses larger 7B-9B models on almost all benchmarks. When scaled to 7B LLM backbones, it remains competitive with state-of-the-art models. Qualitative analysis validates that learned latent space captures interpretable and structured reasoning patterns, highlighting the potential of CoCoVa to bridge the representational gap between discrete language processing and the continuous nature of visual understanding.

  • 4 authors
·
Nov 4

PartCrafter: Structured 3D Mesh Generation via Compositional Latent Diffusion Transformers

We introduce PartCrafter, the first structured 3D generative model that jointly synthesizes multiple semantically meaningful and geometrically distinct 3D meshes from a single RGB image. Unlike existing methods that either produce monolithic 3D shapes or follow two-stage pipelines, i.e., first segmenting an image and then reconstructing each segment, PartCrafter adopts a unified, compositional generation architecture that does not rely on pre-segmented inputs. Conditioned on a single image, it simultaneously denoises multiple 3D parts, enabling end-to-end part-aware generation of both individual objects and complex multi-object scenes. PartCrafter builds upon a pretrained 3D mesh diffusion transformer (DiT) trained on whole objects, inheriting the pretrained weights, encoder, and decoder, and introduces two key innovations: (1) A compositional latent space, where each 3D part is represented by a set of disentangled latent tokens; (2) A hierarchical attention mechanism that enables structured information flow both within individual parts and across all parts, ensuring global coherence while preserving part-level detail during generation. To support part-level supervision, we curate a new dataset by mining part-level annotations from large-scale 3D object datasets. Experiments show that PartCrafter outperforms existing approaches in generating decomposable 3D meshes, including parts that are not directly visible in input images, demonstrating the strength of part-aware generative priors for 3D understanding and synthesis. Code and training data will be released.

  • 7 authors
·
Jun 5 8

Old Photo Restoration via Deep Latent Space Translation

We propose to restore old photos that suffer from severe degradation through a deep learning approach. Unlike conventional restoration tasks that can be solved through supervised learning, the degradation in real photos is complex and the domain gap between synthetic images and real old photos makes the network fail to generalize. Therefore, we propose a novel triplet domain translation network by leveraging real photos along with massive synthetic image pairs. Specifically, we train two variational autoencoders (VAEs) to respectively transform old photos and clean photos into two latent spaces. And the translation between these two latent spaces is learned with synthetic paired data. This translation generalizes well to real photos because the domain gap is closed in the compact latent space. Besides, to address multiple degradations mixed in one old photo, we design a global branch with apartial nonlocal block targeting to the structured defects, such as scratches and dust spots, and a local branch targeting to the unstructured defects, such as noises and blurriness. Two branches are fused in the latent space, leading to improved capability to restore old photos from multiple defects. Furthermore, we apply another face refinement network to recover fine details of faces in the old photos, thus ultimately generating photos with enhanced perceptual quality. With comprehensive experiments, the proposed pipeline demonstrates superior performance over state-of-the-art methods as well as existing commercial tools in terms of visual quality for old photos restoration.

  • 7 authors
·
Sep 14, 2020

Structured Temporal Causality for Interpretable Multivariate Time Series Anomaly Detection

Real-world multivariate time series anomalies are rare and often unlabeled. Additionally, prevailing methods rely on increasingly complex architectures tuned to benchmarks, detecting only fragments of anomalous segments and overstating performance. In this paper, we introduce OracleAD, a simple and interpretable unsupervised framework for multivariate time series anomaly detection. OracleAD encodes each variable's past sequence into a single causal embedding to jointly predict the present time point and reconstruct the input window, effectively modeling temporal dynamics. These embeddings then undergo a self-attention mechanism to project them into a shared latent space and capture spatial relationships. These relationships are not static, since they are modeled by a property that emerges from each variable's temporal dynamics. The projected embeddings are aligned to a Stable Latent Structure (SLS) representing normal-state relationships. Anomalies are identified using a dual scoring mechanism based on prediction error and deviation from the SLS, enabling fine-grained anomaly diagnosis at each time point and across individual variables. Since any noticeable SLS deviation originates from embeddings that violate the learned temporal causality of normal data, OracleAD directly pinpoints the root-cause variables at the embedding level. OracleAD achieves state-of-the-art results across multiple real-world datasets and evaluation protocols, while remaining interpretable through SLS.

  • 6 authors
·
Oct 18

VoxHammer: Training-Free Precise and Coherent 3D Editing in Native 3D Space

3D local editing of specified regions is crucial for game industry and robot interaction. Recent methods typically edit rendered multi-view images and then reconstruct 3D models, but they face challenges in precisely preserving unedited regions and overall coherence. Inspired by structured 3D generative models, we propose VoxHammer, a novel training-free approach that performs precise and coherent editing in 3D latent space. Given a 3D model, VoxHammer first predicts its inversion trajectory and obtains its inverted latents and key-value tokens at each timestep. Subsequently, in the denoising and editing phase, we replace the denoising features of preserved regions with the corresponding inverted latents and cached key-value tokens. By retaining these contextual features, this approach ensures consistent reconstruction of preserved areas and coherent integration of edited parts. To evaluate the consistency of preserved regions, we constructed Edit3D-Bench, a human-annotated dataset comprising hundreds of samples, each with carefully labeled 3D editing regions. Experiments demonstrate that VoxHammer significantly outperforms existing methods in terms of both 3D consistency of preserved regions and overall quality. Our method holds promise for synthesizing high-quality edited paired data, thereby laying the data foundation for in-context 3D generation. See our project page at https://huanngzh.github.io/VoxHammer-Page/.

  • 7 authors
·
Aug 26 2

Latent Traversals in Generative Models as Potential Flows

Despite the significant recent progress in deep generative models, the underlying structure of their latent spaces is still poorly understood, thereby making the task of performing semantically meaningful latent traversals an open research challenge. Most prior work has aimed to solve this challenge by modeling latent structures linearly, and finding corresponding linear directions which result in `disentangled' generations. In this work, we instead propose to model latent structures with a learned dynamic potential landscape, thereby performing latent traversals as the flow of samples down the landscape's gradient. Inspired by physics, optimal transport, and neuroscience, these potential landscapes are learned as physically realistic partial differential equations, thereby allowing them to flexibly vary over both space and time. To achieve disentanglement, multiple potentials are learned simultaneously, and are constrained by a classifier to be distinct and semantically self-consistent. Experimentally, we demonstrate that our method achieves both more qualitatively and quantitatively disentangled trajectories than state-of-the-art baselines. Further, we demonstrate that our method can be integrated as a regularization term during training, thereby acting as an inductive bias towards the learning of structured representations, ultimately improving model likelihood on similarly structured data.

  • 4 authors
·
Apr 25, 2023

LARP: Tokenizing Videos with a Learned Autoregressive Generative Prior

We present LARP, a novel video tokenizer designed to overcome limitations in current video tokenization methods for autoregressive (AR) generative models. Unlike traditional patchwise tokenizers that directly encode local visual patches into discrete tokens, LARP introduces a holistic tokenization scheme that gathers information from the visual content using a set of learned holistic queries. This design allows LARP to capture more global and semantic representations, rather than being limited to local patch-level information. Furthermore, it offers flexibility by supporting an arbitrary number of discrete tokens, enabling adaptive and efficient tokenization based on the specific requirements of the task. To align the discrete token space with downstream AR generation tasks, LARP integrates a lightweight AR transformer as a training-time prior model that predicts the next token on its discrete latent space. By incorporating the prior model during training, LARP learns a latent space that is not only optimized for video reconstruction but is also structured in a way that is more conducive to autoregressive generation. Moreover, this process defines a sequential order for the discrete tokens, progressively pushing them toward an optimal configuration during training, ensuring smoother and more accurate AR generation at inference time. Comprehensive experiments demonstrate LARP's strong performance, achieving state-of-the-art FVD on the UCF101 class-conditional video generation benchmark. LARP enhances the compatibility of AR models with videos and opens up the potential to build unified high-fidelity multimodal large language models (MLLMs).

  • 5 authors
·
Oct 28, 2024 2

A Brain Wave Encodes a Thousand Tokens: Modeling Inter-Cortical Neural Interactions for Effective EEG-based Emotion Recognition

Human emotions are difficult to convey through words and are often abstracted in the process; however, electroencephalogram (EEG) signals can offer a more direct lens into emotional brain activity. Recent studies show that deep learning models can process these signals to perform emotion recognition with high accuracy. However, many existing approaches overlook the dynamic interplay between distinct brain regions, which can be crucial to understanding how emotions unfold and evolve over time, potentially aiding in more accurate emotion recognition. To address this, we propose RBTransformer, a Transformer-based neural network architecture that models inter-cortical neural dynamics of the brain in latent space to better capture structured neural interactions for effective EEG-based emotion recognition. First, the EEG signals are converted into Band Differential Entropy (BDE) tokens, which are then passed through Electrode Identity embeddings to retain spatial provenance. These tokens are processed through successive inter-cortical multi-head attention blocks that construct an electrode x electrode attention matrix, allowing the model to learn the inter-cortical neural dependencies. The resulting features are then passed through a classification head to obtain the final prediction. We conducted extensive experiments, specifically under subject-dependent settings, on the SEED, DEAP, and DREAMER datasets, over all three dimensions, Valence, Arousal, and Dominance (for DEAP and DREAMER), under both binary and multi-class classification settings. The results demonstrate that the proposed RBTransformer outperforms all previous state-of-the-art methods across all three datasets, over all three dimensions under both classification settings. The source code is available at: https://github.com/nnilayy/RBTransformer.

  • 3 authors
·
Nov 17 2

OCTET: Object-aware Counterfactual Explanations

Nowadays, deep vision models are being widely deployed in safety-critical applications, e.g., autonomous driving, and explainability of such models is becoming a pressing concern. Among explanation methods, counterfactual explanations aim to find minimal and interpretable changes to the input image that would also change the output of the model to be explained. Such explanations point end-users at the main factors that impact the decision of the model. However, previous methods struggle to explain decision models trained on images with many objects, e.g., urban scenes, which are more difficult to work with but also arguably more critical to explain. In this work, we propose to tackle this issue with an object-centric framework for counterfactual explanation generation. Our method, inspired by recent generative modeling works, encodes the query image into a latent space that is structured in a way to ease object-level manipulations. Doing so, it provides the end-user with control over which search directions (e.g., spatial displacement of objects, style modification, etc.) are to be explored during the counterfactual generation. We conduct a set of experiments on counterfactual explanation benchmarks for driving scenes, and we show that our method can be adapted beyond classification, e.g., to explain semantic segmentation models. To complete our analysis, we design and run a user study that measures the usefulness of counterfactual explanations in understanding a decision model. Code is available at https://github.com/valeoai/OCTET.

  • 6 authors
·
Nov 22, 2022

Let's Predict Sentence by Sentence

Autoregressive language models (LMs) generate one token at a time, yet human reasoning operates over higher-level abstractions - sentences, propositions, and concepts. This contrast raises a central question- Can LMs likewise learn to reason over structured semantic units rather than raw token sequences? In this work, we investigate whether pretrained LMs can be lifted into such abstract reasoning spaces by building on their learned representations. We present a framework that adapts a pretrained token-level LM to operate in sentence space by autoregressively predicting continuous embeddings of next sentences. We explore two embedding paradigms inspired by classical representation learning: 1) semantic embeddings, learned via autoencoding to preserve surface meaning; and 2) contextual embeddings, trained via next-sentence prediction to encode anticipatory structure. We evaluate both under two inference regimes: Discretized, which decodes each predicted embedding into text before re-encoding; and Continuous, which reasons entirely in embedding space for improved efficiency. Across four domains - mathematics, logic, commonsense, and planning - contextual embeddings under continuous inference show competitive performance with Chain-of-Thought (CoT) while reducing inference-time FLOPs on average by half. We also present early signs of scalability and modular adaptation. Finally, to visualize latent trajectories, we introduce SentenceLens, a diagnostic tool that decodes intermediate model states into interpretable sentences. Together, our results indicate that pretrained LMs can effectively transition to abstract, structured reasoning within latent embedding spaces.

  • 10 authors
·
May 28 2

Searching Latent Program Spaces

Program synthesis methods aim to automatically generate programs restricted to a language that can explain a given specification of input-output pairs. While purely symbolic approaches suffer from a combinatorial search space, recent methods leverage neural networks to learn distributions over program structures to narrow this search space significantly, enabling more efficient search. However, for challenging problems, it remains difficult to train models to perform program synthesis in one shot, making test-time search essential. Most neural methods lack structured search mechanisms during inference, relying instead on stochastic sampling or gradient updates, which can be inefficient. In this work, we propose the Latent Program Network (LPN), a general algorithm for program induction that learns a distribution over latent programs in a continuous space, enabling efficient search and test-time adaptation. We explore how to train these networks to optimize for test-time computation and demonstrate the use of gradient-based search both during training and at test time. We evaluate LPN on ARC-AGI, a program synthesis benchmark that evaluates performance by generalizing programs to new inputs rather than explaining the underlying specification. We show that LPN can generalize beyond its training distribution and adapt to unseen tasks by utilizing test-time computation, outperforming algorithms without test-time adaptation mechanisms.

  • 2 authors
·
Nov 13, 2024

ActivationReasoning: Logical Reasoning in Latent Activation Spaces

Large language models (LLMs) excel at generating fluent text, but their internal reasoning remains opaque and difficult to control. Sparse autoencoders (SAEs) make hidden activations more interpretable by exposing latent features that often align with human concepts. Yet, these features are fragile and passive, offering no mechanism for systematic reasoning or model control. To address this, we introduce ActivationReasoning (AR), a framework that embeds explicit logical reasoning into the latent space of LLMs. It proceeds in three stages: (1) Finding latent representations, first latent concept representations are identified (e.g., via SAEs) and organized into a dictionary; (2) Activating propositions, at inference time AR detects activating concepts and maps them to logical propositions; and (3)Logical reasoning, applying logical rules over these propositions to infer higher-order structures, compose new concepts, and steer model behavior. We evaluate AR on multi-hop reasoning (PrOntoQA), abstraction and robustness to indirect concept cues (Rail2Country), reasoning over natural and diverse language (ProverQA), and context-sensitive safety (BeaverTails). Across all tasks, AR scales robustly with reasoning complexity, generalizes to abstract and context-sensitive tasks, and transfers across model backbones. These results demonstrate that grounding logical structure in latent activations not only improves transparency but also enables structured reasoning, reliable control, and alignment with desired behaviors, providing a path toward more reliable and auditable AI.

  • 9 authors
·
Oct 20

SHaDe: Compact and Consistent Dynamic 3D Reconstruction via Tri-Plane Deformation and Latent Diffusion

We present a novel framework for dynamic 3D scene reconstruction that integrates three key components: an explicit tri-plane deformation field, a view-conditioned canonical radiance field with spherical harmonics (SH) attention, and a temporally-aware latent diffusion prior. Our method encodes 4D scenes using three orthogonal 2D feature planes that evolve over time, enabling efficient and compact spatiotemporal representation. These features are explicitly warped into a canonical space via a deformation offset field, eliminating the need for MLP-based motion modeling. In canonical space, we replace traditional MLP decoders with a structured SH-based rendering head that synthesizes view-dependent color via attention over learned frequency bands improving both interpretability and rendering efficiency. To further enhance fidelity and temporal consistency, we introduce a transformer-guided latent diffusion module that refines the tri-plane and deformation features in a compressed latent space. This generative module denoises scene representations under ambiguous or out-of-distribution (OOD) motion, improving generalization. Our model is trained in two stages: the diffusion module is first pre-trained independently, and then fine-tuned jointly with the full pipeline using a combination of image reconstruction, diffusion denoising, and temporal consistency losses. We demonstrate state-of-the-art results on synthetic benchmarks, surpassing recent methods such as HexPlane and 4D Gaussian Splatting in visual quality, temporal coherence, and robustness to sparse-view dynamic inputs.

  • 1 authors
·
May 22

Gene-DML: Dual-Pathway Multi-Level Discrimination for Gene Expression Prediction from Histopathology Images

Accurately predicting gene expression from histopathology images offers a scalable and non-invasive approach to molecular profiling, with significant implications for precision medicine and computational pathology. However, existing methods often underutilize the cross-modal representation alignment between histopathology images and gene expression profiles across multiple representational levels, thereby limiting their prediction performance. To address this, we propose Gene-DML, a unified framework that structures latent space through Dual-pathway Multi-Level discrimination to enhance correspondence between morphological and transcriptional modalities. The multi-scale instance-level discrimination pathway aligns hierarchical histopathology representations extracted at local, neighbor, and global levels with gene expression profiles, capturing scale-aware morphological-transcriptional relationships. In parallel, the cross-level instance-group discrimination pathway enforces structural consistency between individual (image/gene) instances and modality-crossed (gene/image, respectively) groups, strengthening the alignment across modalities. By jointly modelling fine-grained and structural-level discrimination, Gene-DML is able to learn robust cross-modal representations, enhancing both predictive accuracy and generalization across diverse biological contexts. Extensive experiments on public spatial transcriptomics datasets demonstrate that Gene-DML achieves state-of-the-art performance in gene expression prediction. The code and checkpoints will be released soon.

  • 4 authors
·
Jul 19

Autoregressive Hidden Markov Models with partial knowledge on latent space applied to aero-engines prognostics

[This paper was initially published in PHME conference in 2016, selected for further publication in International Journal of Prognostics and Health Management.] This paper describes an Autoregressive Partially-hidden Markov model (ARPHMM) for fault detection and prognostics of equipments based on sensors' data. It is a particular dynamic Bayesian network that allows to represent the dynamics of a system by means of a Hidden Markov Model (HMM) and an autoregressive (AR) process. The Markov chain assumes that the system is switching back and forth between internal states while the AR process ensures a temporal coherence on sensor measurements. A sound learning procedure of standard ARHMM based on maximum likelihood allows to iteratively estimate all parameters simultaneously. This paper suggests a modification of the learning procedure considering that one may have prior knowledge about the structure which becomes partially hidden. The integration of the prior is based on the Theory of Weighted Distributions which is compatible with the Expectation-Maximization algorithm in the sense that the convergence properties are still satisfied. We show how to apply this model to estimate the remaining useful life based on health indicators. The autoregressive parameters can indeed be used for prediction while the latent structure can be used to get information about the degradation level. The interest of the proposed method for prognostics and health assessment is demonstrated on CMAPSS datasets.

  • 4 authors
·
May 1, 2021

LATTICE: Democratize High-Fidelity 3D Generation at Scale

We present LATTICE, a new framework for high-fidelity 3D asset generation that bridges the quality and scalability gap between 3D and 2D generative models. While 2D image synthesis benefits from fixed spatial grids and well-established transformer architectures, 3D generation remains fundamentally more challenging due to the need to predict both spatial structure and detailed geometric surfaces from scratch. These challenges are exacerbated by the computational complexity of existing 3D representations and the lack of structured and scalable 3D asset encoding schemes. To address this, we propose VoxSet, a semi-structured representation that compresses 3D assets into a compact set of latent vectors anchored to a coarse voxel grid, enabling efficient and position-aware generation. VoxSet retains the simplicity and compression advantages of prior VecSet methods while introducing explicit structure into the latent space, allowing positional embeddings to guide generation and enabling strong token-level test-time scaling. Built upon this representation, LATTICE adopts a two-stage pipeline: first generating a sparse voxelized geometry anchor, then producing detailed geometry using a rectified flow transformer. Our method is simple at its core, but supports arbitrary resolution decoding, low-cost training, and flexible inference schemes, achieving state-of-the-art performance on various aspects, and offering a significant step toward scalable, high-quality 3D asset creation.

  • 8 authors
·
Nov 23 2

Exploring Gradient-based Multi-directional Controls in GANs

Generative Adversarial Networks (GANs) have been widely applied in modeling diverse image distributions. However, despite its impressive applications, the structure of the latent space in GANs largely remains as a black-box, leaving its controllable generation an open problem, especially when spurious correlations between different semantic attributes exist in the image distributions. To address this problem, previous methods typically learn linear directions or individual channels that control semantic attributes in the image space. However, they often suffer from imperfect disentanglement, or are unable to obtain multi-directional controls. In this work, in light of the above challenges, we propose a novel approach that discovers nonlinear controls, which enables multi-directional manipulation as well as effective disentanglement, based on gradient information in the learned GAN latent space. More specifically, we first learn interpolation directions by following the gradients from classification networks trained separately on the attributes, and then navigate the latent space by exclusively controlling channels activated for the target attribute in the learned directions. Empirically, with small training data, our approach is able to gain fine-grained controls over a diverse set of bi-directional and multi-directional attributes, and we showcase its ability to achieve disentanglement significantly better than state-of-the-art methods both qualitatively and quantitatively.

  • 5 authors
·
Sep 1, 2022

Relative representations enable zero-shot latent space communication

Neural networks embed the geometric structure of a data manifold lying in a high-dimensional space into latent representations. Ideally, the distribution of the data points in the latent space should depend only on the task, the data, the loss, and other architecture-specific constraints. However, factors such as the random weights initialization, training hyperparameters, or other sources of randomness in the training phase may induce incoherent latent spaces that hinder any form of reuse. Nevertheless, we empirically observe that, under the same data and modeling choices, the angles between the encodings within distinct latent spaces do not change. In this work, we propose the latent similarity between each sample and a fixed set of anchors as an alternative data representation, demonstrating that it can enforce the desired invariances without any additional training. We show how neural architectures can leverage these relative representations to guarantee, in practice, invariance to latent isometries and rescalings, effectively enabling latent space communication: from zero-shot model stitching to latent space comparison between diverse settings. We extensively validate the generalization capability of our approach on different datasets, spanning various modalities (images, text, graphs), tasks (e.g., classification, reconstruction) and architectures (e.g., CNNs, GCNs, transformers).

  • 6 authors
·
Sep 30, 2022

Approaching an unknown communication system by latent space exploration and causal inference

This paper proposes a methodology for discovering meaningful properties in data by exploring the latent space of unsupervised deep generative models. We combine manipulation of individual latent variables to extreme values with methods inspired by causal inference into an approach we call causal disentanglement with extreme values (CDEV) and show that this method yields insights for model interpretability. With this, we can test for what properties of unknown data the model encodes as meaningful, using it to glean insight into the communication system of sperm whales (Physeter macrocephalus), one of the most intriguing and understudied animal communication systems. The network architecture used has been shown to learn meaningful representations of speech; here, it is used as a learning mechanism to decipher the properties of another vocal communication system in which case we have no ground truth. The proposed methodology suggests that sperm whales encode information using the number of clicks in a sequence, the regularity of their timing, and audio properties such as the spectral mean and the acoustic regularity of the sequences. Some of these findings are consistent with existing hypotheses, while others are proposed for the first time. We also argue that our models uncover rules that govern the structure of units in the communication system and apply them while generating innovative data not shown during training. This paper suggests that an interpretation of the outputs of deep neural networks with causal inference methodology can be a viable strategy for approaching data about which little is known and presents another case of how deep learning can limit the hypothesis space. Finally, the proposed approach can be extended to other architectures and datasets.

Instella-T2I: Pushing the Limits of 1D Discrete Latent Space Image Generation

Image tokenization plays a critical role in reducing the computational demands of modeling high-resolution images, significantly improving the efficiency of image and multimodal understanding and generation. Recent advances in 1D latent spaces have reduced the number of tokens required by eliminating the need for a 2D grid structure. In this paper, we further advance compact discrete image representation by introducing 1D binary image latents. By representing each image as a sequence of binary vectors, rather than using traditional one-hot codebook tokens, our approach preserves high-resolution details while maintaining the compactness of 1D latents. To the best of our knowledge, our text-to-image models are the first to achieve competitive performance in both diffusion and auto-regressive generation using just 128 discrete tokens for images up to 1024x1024, demonstrating up to a 32-fold reduction in token numbers compared to standard VQ-VAEs. The proposed 1D binary latent space, coupled with simple model architectures, achieves marked improvements in speed training and inference speed. Our text-to-image models allow for a global batch size of 4096 on a single GPU node with 8 AMD MI300X GPUs, and the training can be completed within 200 GPU days. Our models achieve competitive performance compared to modern image generation models without any in-house private training data or post-training refinements, offering a scalable and efficient alternative to conventional tokenization methods.

  • 10 authors
·
Jun 26

BeautyBank: Encoding Facial Makeup in Latent Space

The advancement of makeup transfer, editing, and image encoding has demonstrated their effectiveness and superior quality. However, existing makeup works primarily focus on low-dimensional features such as color distributions and patterns, limiting their versatillity across a wide range of makeup applications. Futhermore, existing high-dimensional latent encoding methods mainly target global features such as structure and style, and are less effective for tasks that require detailed attention to local color and pattern features of makeup. To overcome these limitations, we propose BeautyBank, a novel makeup encoder that disentangles pattern features of bare and makeup faces. Our method encodes makeup features into a high-dimensional space, preserving essential details necessary for makeup reconstruction and broadening the scope of potential makeup research applications. We also propose a Progressive Makeup Tuning (PMT) strategy, specifically designed to enhance the preservation of detailed makeup features while preventing the inclusion of irrelevant attributes. We further explore novel makeup applications, including facial image generation with makeup injection and makeup similarity measure. Extensive empirical experiments validate that our method offers superior task adaptability and holds significant potential for widespread application in various makeup-related fields. Furthermore, to address the lack of large-scale, high-quality paired makeup datasets in the field, we constructed the Bare-Makeup Synthesis Dataset (BMS), comprising 324,000 pairs of 512x512 pixel images of bare and makeup-enhanced faces.

  • 3 authors
·
Nov 17, 2024

Multiscale Structure Guided Diffusion for Image Deblurring

Diffusion Probabilistic Models (DPMs) have recently been employed for image deblurring, formulated as an image-conditioned generation process that maps Gaussian noise to the high-quality image, conditioned on the blurry input. Image-conditioned DPMs (icDPMs) have shown more realistic results than regression-based methods when trained on pairwise in-domain data. However, their robustness in restoring images is unclear when presented with out-of-domain images as they do not impose specific degradation models or intermediate constraints. To this end, we introduce a simple yet effective multiscale structure guidance as an implicit bias that informs the icDPM about the coarse structure of the sharp image at the intermediate layers. This guided formulation leads to a significant improvement of the deblurring results, particularly on unseen domain. The guidance is extracted from the latent space of a regression network trained to predict the clean-sharp target at multiple lower resolutions, thus maintaining the most salient sharp structures. With both the blurry input and multiscale guidance, the icDPM model can better understand the blur and recover the clean image. We evaluate a single-dataset trained model on diverse datasets and demonstrate more robust deblurring results with fewer artifacts on unseen data. Our method outperforms existing baselines, achieving state-of-the-art perceptual quality while keeping competitive distortion metrics.

  • 5 authors
·
Dec 4, 2022

Fine-structure Preserved Real-world Image Super-resolution via Transfer VAE Training

Impressive results on real-world image super-resolution (Real-ISR) have been achieved by employing pre-trained stable diffusion (SD) models. However, one critical issue of such methods lies in their poor reconstruction of image fine structures, such as small characters and textures, due to the aggressive resolution reduction of the VAE (eg., 8times downsampling) in the SD model. One solution is to employ a VAE with a lower downsampling rate for diffusion; however, adapting its latent features with the pre-trained UNet while mitigating the increased computational cost poses new challenges. To address these issues, we propose a Transfer VAE Training (TVT) strategy to transfer the 8times downsampled VAE into a 4times one while adapting to the pre-trained UNet. Specifically, we first train a 4times decoder based on the output features of the original VAE encoder, then train a 4times encoder while keeping the newly trained decoder fixed. Such a TVT strategy aligns the new encoder-decoder pair with the original VAE latent space while enhancing image fine details. Additionally, we introduce a compact VAE and compute-efficient UNet by optimizing their network architectures, reducing the computational cost while capturing high-resolution fine-scale features. Experimental results demonstrate that our TVT method significantly improves fine-structure preservation, which is often compromised by other SD-based methods, while requiring fewer FLOPs than state-of-the-art one-step diffusion models. The official code can be found at https://github.com/Joyies/TVT.

  • 6 authors
·
Jul 27

With Limited Data for Multimodal Alignment, Let the STRUCTURE Guide You

Multimodal models have demonstrated powerful capabilities in complex tasks requiring multimodal alignment including zero-shot classification and cross-modal retrieval. However, existing models typically rely on millions of paired multimodal samples, which are prohibitively expensive or infeasible to obtain in many domains. In this work, we explore the feasibility of building multimodal models with limited amount of paired data by aligning pretrained unimodal foundation models. We show that high-quality alignment is possible with as few as tens of thousands of paired samplesx2013less than 1% of the data typically used in the field. To achieve this, we introduce STRUCTURE, an effective regularization technique that preserves the neighborhood geometry of the latent space of unimodal encoders. Additionally, we show that aligning last layers is often suboptimal and demonstrate the benefits of aligning the layers with the highest representational similarity across modalities. These two components can be readily incorporated into existing alignment methods, yielding substantial gains across 24 zero-shot image classification and retrieval benchmarks, with average relative improvement of 51.6% in classification and 91.8% in retrieval tasks. Our results highlight the effectiveness and broad applicability of our framework for limited-sample multimodal learning and offer a promising path forward for resource-constrained domains.

  • 4 authors
·
Jun 20

DynamiCtrl: Rethinking the Basic Structure and the Role of Text for High-quality Human Image Animation

With diffusion transformer (DiT) excelling in video generation, its use in specific tasks has drawn increasing attention. However, adapting DiT for pose-guided human image animation faces two core challenges: (a) existing U-Net-based pose control methods may be suboptimal for the DiT backbone; and (b) removing text guidance, as in previous approaches, often leads to semantic loss and model degradation. To address these issues, we propose DynamiCtrl, a novel framework for human animation in video DiT architecture. Specifically, we use a shared VAE encoder for human images and driving poses, unifying them into a common latent space, maintaining pose fidelity, and eliminating the need for an expert pose encoder during video denoising. To integrate pose control into the DiT backbone effectively, we propose a novel Pose-adaptive Layer Norm model. It injects normalized pose features into the denoising process via conditioning on visual tokens, enabling seamless and scalable pose control across DiT blocks. Furthermore, to overcome the shortcomings of text removal, we introduce the "Joint-text" paradigm, which preserves the role of text embeddings to provide global semantic context. Through full-attention blocks, image and pose features are aligned with text features, enhancing semantic consistency, leveraging pretrained knowledge, and enabling multi-level control. Experiments verify the superiority of DynamiCtrl on benchmark and self-collected data (e.g., achieving the best LPIPS of 0.166), demonstrating strong character control and high-quality synthesis. The project page is available at https://gulucaptain.github.io/DynamiCtrl/.

  • 8 authors
·
Mar 27

Discovering Failure Modes of Text-guided Diffusion Models via Adversarial Search

Text-guided diffusion models (TDMs) are widely applied but can fail unexpectedly. Common failures include: (i) natural-looking text prompts generating images with the wrong content, or (ii) different random samples of the latent variables that generate vastly different, and even unrelated, outputs despite being conditioned on the same text prompt. In this work, we aim to study and understand the failure modes of TDMs in more detail. To achieve this, we propose SAGE, the first adversarial search method on TDMs that systematically explores the discrete prompt space and the high-dimensional latent space, to automatically discover undesirable behaviors and failure cases in image generation. We use image classifiers as surrogate loss functions during searching, and employ human inspections to validate the identified failures. For the first time, our method enables efficient exploration of both the discrete and intricate human language space and the challenging latent space, overcoming the gradient vanishing problem. Then, we demonstrate the effectiveness of SAGE on five widely used generative models and reveal four typical failure modes: (1) We find a variety of natural text prompts that generate images failing to capture the semantics of input texts. We further discuss the underlying causes and potential solutions based on the results. (2) We find regions in the latent space that lead to distorted images independent of the text prompt, suggesting that parts of the latent space are not well-structured. (3) We also find latent samples that result in natural-looking images unrelated to the text prompt, implying a possible misalignment between the latent and prompt spaces. (4) By appending a single adversarial token embedding to any input prompts, we can generate a variety of specified target objects. Project page: https://sage-diffusion.github.io/

  • 5 authors
·
Jun 1, 2023

Learning Geometrically Disentangled Representations of Protein Folding Simulations

Massive molecular simulations of drug-target proteins have been used as a tool to understand disease mechanism and develop therapeutics. This work focuses on learning a generative neural network on a structural ensemble of a drug-target protein, e.g. SARS-CoV-2 Spike protein, obtained from computationally expensive molecular simulations. Model tasks involve characterizing the distinct structural fluctuations of the protein bound to various drug molecules, as well as efficient generation of protein conformations that can serve as an complement of a molecular simulation engine. Specifically, we present a geometric autoencoder framework to learn separate latent space encodings of the intrinsic and extrinsic geometries of the protein structure. For this purpose, the proposed Protein Geometric AutoEncoder (ProGAE) model is trained on the protein contact map and the orientation of the backbone bonds of the protein. Using ProGAE latent embeddings, we reconstruct and generate the conformational ensemble of a protein at or near the experimental resolution, while gaining better interpretability and controllability in term of protein structure generation from the learned latent space. Additionally, ProGAE models are transferable to a different state of the same protein or to a new protein of different size, where only the dense layer decoding from the latent representation needs to be retrained. Results show that our geometric learning-based method enjoys both accuracy and efficiency for generating complex structural variations, charting the path toward scalable and improved approaches for analyzing and enhancing high-cost simulations of drug-target proteins.

  • 5 authors
·
May 20, 2022

Bridge Diffusion Model: bridge non-English language-native text-to-image diffusion model with English communities

Text-to-Image generation (TTI) technologies are advancing rapidly, especially in the English language communities. However, English-native TTI models inherently carry biases from English world centric training data, which creates a dilemma for development of other language-native TTI models. One common choice is fine-tuning the English-native TTI model with translated samples from non-English communities. It falls short of fully addressing the model bias problem. Alternatively, training non-English language native models from scratch can effectively resolve the English world bias, but diverges from the English TTI communities, thus not able to utilize the strides continuously gaining in the English TTI communities any more. To build non-English language native TTI model meanwhile keep compatability with the English TTI communities, we propose a novel model structure referred as "Bridge Diffusion Model" (BDM). The proposed BDM employs a backbone-branch network structure to learn the non-English language semantics while keep the latent space compatible with the English-native TTI backbone, in an end-to-end manner. The unique advantages of the proposed BDM are that it's not only adept at generating images that precisely depict non-English language semantics, but also compatible with various English-native TTI plugins, such as different checkpoints, LoRA, ControlNet, Dreambooth, and Textual Inversion, etc. Moreover, BDM can concurrently generate content seamlessly combining both non-English native and English-native semantics within a single image, fostering cultural interaction. We verify our method by applying BDM to build a Chinese-native TTI model, whereas the method is generic and applicable to any other language.

  • 3 authors
·
Sep 2, 2023

Pixel-Aware Stable Diffusion for Realistic Image Super-resolution and Personalized Stylization

Realistic image super-resolution (Real-ISR) aims to reproduce perceptually realistic image details from a low-quality input. The commonly used adversarial training based Real-ISR methods often introduce unnatural visual artifacts and fail to generate realistic textures for natural scene images. The recently developed generative stable diffusion models provide a potential solution to Real-ISR with pre-learned strong image priors. However, the existing methods along this line either fail to keep faithful pixel-wise image structures or resort to extra skipped connections to reproduce details, which requires additional training in image space and limits their extension to other related tasks in latent space such as image stylization. In this work, we propose a pixel-aware stable diffusion (PASD) network to achieve robust Real-ISR as well as personalized stylization. In specific, a pixel-aware cross attention module is introduced to enable diffusion models perceiving image local structures in pixel-wise level, while a degradation removal module is used to extract degradation insensitive features to guide the diffusion process together with image high level information. By simply replacing the base diffusion model with a personalized one, our method can generate diverse stylized images without the need to collect pairwise training data. PASD can be easily integrated into existing diffusion models such as Stable Diffusion. Experiments on Real-ISR and personalized stylization demonstrate the effectiveness of our proposed approach. The source code and models can be found at https://github.com/yangxy/PASD.

  • 4 authors
·
Aug 28, 2023

General Preference Modeling with Preference Representations for Aligning Language Models

Modeling human preferences is crucial for aligning foundation models with human values. Traditional reward modeling methods, such as the Bradley-Terry (BT) reward model, fall short in expressiveness, particularly in addressing intransitive preferences. Although supervised pair preference models (PairPM) can express general preferences, their implementation is highly ad-hoc and cannot guarantee a consistent preference probability of compared pairs. Additionally, they impose high computational costs due to their quadratic query complexity when comparing multiple responses. In this paper, we introduce preference representation learning, an approach that embeds responses into a latent space to capture intricate preference structures efficiently, achieving linear query complexity. Additionally, we propose preference score-based General Preference Optimization (GPO), which generalizes reward-based reinforcement learning from human feedback. Experimental results show that our General Preference representation model (GPM) outperforms the BT reward model on the RewardBench benchmark with a margin of up to 5.6% and effectively models cyclic preferences where any BT reward model behaves like a random guess. Furthermore, evaluations on downstream tasks such as AlpacaEval2.0 and MT-Bench, following the language model post-training with GPO and our general preference model, reveal substantial performance improvements with margins up to 9.3%. These findings indicate that our method may enhance the alignment of foundation models with nuanced human values. The code is available at https://github.com/general-preference/general-preference-model.

  • 5 authors
·
Oct 3, 2024 4

PanGu-Draw: Advancing Resource-Efficient Text-to-Image Synthesis with Time-Decoupled Training and Reusable Coop-Diffusion

Current large-scale diffusion models represent a giant leap forward in conditional image synthesis, capable of interpreting diverse cues like text, human poses, and edges. However, their reliance on substantial computational resources and extensive data collection remains a bottleneck. On the other hand, the integration of existing diffusion models, each specialized for different controls and operating in unique latent spaces, poses a challenge due to incompatible image resolutions and latent space embedding structures, hindering their joint use. Addressing these constraints, we present "PanGu-Draw", a novel latent diffusion model designed for resource-efficient text-to-image synthesis that adeptly accommodates multiple control signals. We first propose a resource-efficient Time-Decoupling Training Strategy, which splits the monolithic text-to-image model into structure and texture generators. Each generator is trained using a regimen that maximizes data utilization and computational efficiency, cutting data preparation by 48% and reducing training resources by 51%. Secondly, we introduce "Coop-Diffusion", an algorithm that enables the cooperative use of various pre-trained diffusion models with different latent spaces and predefined resolutions within a unified denoising process. This allows for multi-control image synthesis at arbitrary resolutions without the necessity for additional data or retraining. Empirical validations of Pangu-Draw show its exceptional prowess in text-to-image and multi-control image generation, suggesting a promising direction for future model training efficiencies and generation versatility. The largest 5B T2I PanGu-Draw model is released on the Ascend platform. Project page: https://pangu-draw.github.io

  • 10 authors
·
Dec 27, 2023 1

PaccMann$^{RL}$: Designing anticancer drugs from transcriptomic data via reinforcement learning

With the advent of deep generative models in computational chemistry, in silico anticancer drug design has undergone an unprecedented transformation. While state-of-the-art deep learning approaches have shown potential in generating compounds with desired chemical properties, they disregard the genetic profile and properties of the target disease. Here, we introduce the first generative model capable of tailoring anticancer compounds for a specific biomolecular profile. Using a RL framework, the transcriptomic profiles of cancer cells are used as a context for the generation of candidate molecules. Our molecule generator combines two separately pretrained variational autoencoders (VAEs) - the first VAE encodes transcriptomic profiles into a smooth, latent space which in turn is used to condition a second VAE to generate novel molecular structures on the given transcriptomic profile. The generative process is optimized through PaccMann, a previously developed drug sensitivity prediction model to obtain effective anticancer compounds for the given context (i.e., transcriptomic profile). We demonstrate how the molecule generation can be biased towards compounds with high predicted inhibitory effect against individual cell lines or specific cancer sites. We verify our approach by investigating candidate drugs generated against specific cancer types and find the highest structural similarity to existing compounds with known efficacy against these cancer types. We envision our approach to transform in silico anticancer drug design by leveraging the biomolecular characteristics of the disease in order to increase success rates in lead compound discovery.

  • 6 authors
·
Aug 29, 2019

Simultaneous Modeling of Protein Conformation and Dynamics via Autoregression

Understanding protein dynamics is critical for elucidating their biological functions. The increasing availability of molecular dynamics (MD) data enables the training of deep generative models to efficiently explore the conformational space of proteins. However, existing approaches either fail to explicitly capture the temporal dependencies between conformations or do not support direct generation of time-independent samples. To address these limitations, we introduce ConfRover, an autoregressive model that simultaneously learns protein conformation and dynamics from MD trajectories, supporting both time-dependent and time-independent sampling. At the core of our model is a modular architecture comprising: (i) an encoding layer, adapted from protein folding models, that embeds protein-specific information and conformation at each time frame into a latent space; (ii) a temporal module, a sequence model that captures conformational dynamics across frames; and (iii) an SE(3) diffusion model as the structure decoder, generating conformations in continuous space. Experiments on ATLAS, a large-scale protein MD dataset of diverse structures, demonstrate the effectiveness of our model in learning conformational dynamics and supporting a wide range of downstream tasks. ConfRover is the first model to sample both protein conformations and trajectories within a single framework, offering a novel and flexible approach for learning from protein MD data.

  • 6 authors
·
May 23

LD-ZNet: A Latent Diffusion Approach for Text-Based Image Segmentation

Large-scale pre-training tasks like image classification, captioning, or self-supervised techniques do not incentivize learning the semantic boundaries of objects. However, recent generative foundation models built using text-based latent diffusion techniques may learn semantic boundaries. This is because they have to synthesize intricate details about all objects in an image based on a text description. Therefore, we present a technique for segmenting real and AI-generated images using latent diffusion models (LDMs) trained on internet-scale datasets. First, we show that the latent space of LDMs (z-space) is a better input representation compared to other feature representations like RGB images or CLIP encodings for text-based image segmentation. By training the segmentation models on the latent z-space, which creates a compressed representation across several domains like different forms of art, cartoons, illustrations, and photographs, we are also able to bridge the domain gap between real and AI-generated images. We show that the internal features of LDMs contain rich semantic information and present a technique in the form of LD-ZNet to further boost the performance of text-based segmentation. Overall, we show up to 6% improvement over standard baselines for text-to-image segmentation on natural images. For AI-generated imagery, we show close to 20% improvement compared to state-of-the-art techniques. The project is available at https://koutilya-pnvr.github.io/LD-ZNet/.

  • 5 authors
·
Mar 22, 2023

SESA: Supervised Explicit Semantic Analysis

In recent years supervised representation learning has provided state of the art or close to the state of the art results in semantic analysis tasks including ranking and information retrieval. The core idea is to learn how to embed items into a latent space such that they optimize a supervised objective in that latent space. The dimensions of the latent space have no clear semantics, and this reduces the interpretability of the system. For example, in personalization models, it is hard to explain why a particular item is ranked high for a given user profile. We propose a novel model of representation learning called Supervised Explicit Semantic Analysis (SESA) that is trained in a supervised fashion to embed items to a set of dimensions with explicit semantics. The model learns to compare two objects by representing them in this explicit space, where each dimension corresponds to a concept from a knowledge base. This work extends Explicit Semantic Analysis (ESA) with a supervised model for ranking problems. We apply this model to the task of Job-Profile relevance in LinkedIn in which a set of skills defines our explicit dimensions of the space. Every profile and job are encoded to this set of skills their similarity is calculated in this space. We use RNNs to embed text input into this space. In addition to interpretability, our model makes use of the web-scale collaborative skills data that is provided by users for each LinkedIn profile. Our model provides state of the art result while it remains interpretable.

  • 2 authors
·
Aug 10, 2017

Hyperbolic Large Language Models

Large language models (LLMs) have achieved remarkable success and demonstrated superior performance across various tasks, including natural language processing (NLP), weather forecasting, biological protein folding, text generation, and solving mathematical problems. However, many real-world data exhibit highly non-Euclidean latent hierarchical anatomy, such as protein networks, transportation networks, financial networks, brain networks, and linguistic structures or syntactic trees in natural languages. Effectively learning intrinsic semantic entailment and hierarchical relationships from these raw, unstructured input data using LLMs remains an underexplored area. Due to its effectiveness in modeling tree-like hierarchical structures, hyperbolic geometry -- a non-Euclidean space -- has rapidly gained popularity as an expressive latent representation space for complex data modeling across domains such as graphs, images, languages, and multi-modal data. Here, we provide a comprehensive and contextual exposition of recent advancements in LLMs that leverage hyperbolic geometry as a representation space to enhance semantic representation learning and multi-scale reasoning. Specifically, the paper presents a taxonomy of the principal techniques of Hyperbolic LLMs (HypLLMs) in terms of four main categories: (1) hyperbolic LLMs through exp/log maps; (2) hyperbolic fine-tuned models; (3) fully hyperbolic LLMs, and (4) hyperbolic state-space models. We also explore crucial potential applications and outline future research directions. A repository of key papers, models, datasets, and code implementations is available at https://github.com/sarangp2402/Hyperbolic-LLM-Models/tree/main.

  • 5 authors
·
Sep 6

Provable Benefits of Multi-task RL under Non-Markovian Decision Making Processes

In multi-task reinforcement learning (RL) under Markov decision processes (MDPs), the presence of shared latent structures among multiple MDPs has been shown to yield significant benefits to the sample efficiency compared to single-task RL. In this paper, we investigate whether such a benefit can extend to more general sequential decision making problems, such as partially observable MDPs (POMDPs) and more general predictive state representations (PSRs). The main challenge here is that the large and complex model space makes it hard to identify what types of common latent structure of multi-task PSRs can reduce the model complexity and improve sample efficiency. To this end, we posit a joint model class for tasks and use the notion of eta-bracketing number to quantify its complexity; this number also serves as a general metric to capture the similarity of tasks and thus determines the benefit of multi-task over single-task RL. We first study upstream multi-task learning over PSRs, in which all tasks share the same observation and action spaces. We propose a provably efficient algorithm UMT-PSR for finding near-optimal policies for all PSRs, and demonstrate that the advantage of multi-task learning manifests if the joint model class of PSRs has a smaller eta-bracketing number compared to that of individual single-task learning. We also provide several example multi-task PSRs with small eta-bracketing numbers, which reap the benefits of multi-task learning. We further investigate downstream learning, in which the agent needs to learn a new target task that shares some commonalities with the upstream tasks via a similarity constraint. By exploiting the learned PSRs from the upstream, we develop a sample-efficient algorithm that provably finds a near-optimal policy.

  • 5 authors
·
Oct 20, 2023

Latent Reasoning in LLMs as a Vocabulary-Space Superposition

Large language models (LLMs) demonstrate strong reasoning abilities with chain-of-thought prompting, but explicit reasoning introduces substantial computational overhead. Recent work on latent reasoning reduces this cost by reasoning in latent space without explicit supervision, but performance drops significantly. Our preliminary experiments suggest that this degradation stems from the unstructured latent space, which makes fitting latent tokens difficult. To address this, we restrict the latent space to the column space of the LLM vocabulary, treating latent reasoning as a superposition over vocabulary probabilities. Once latent reasoning concludes, it collapses into an eigenstate of explicit reasoning to yield the final answer. Based on this idea, we propose Latent-SFT, a two-stage learning framework. In the first stage, we design two specialized attention masks to guide the Latent Token Encoder in generating latent tokens, allowing the LLM to produce the correct answer conditioned on them. In the second stage, the Latent Token Encoder is discarded, and the LLM is directly trained to generate these latent tokens autonomously for latent reasoning, optimized with KL and CE losses. Latent-SFT sets a new state of the art on GSM8k, matching explicit SFT performance while cutting reasoning chains by up to 4 times and outperforming prior latent methods. On Math500 and AIME24, lexical probability-based latent reasoning also clearly surpasses hidden-state-based approaches. Our metrics of effective compression rate and effective global parallelism further show that latent reasoning is both the compression of a single path and the superposition of multiple paths.

  • 9 authors
·
Oct 17