论文检索

Applications · Chemistry, Physics, and Earth Sciences

Matteo Rossi, Ryan Pederson, Miles Wang-Henderson, Benjamin Kaufman, Edward Williams, Carl Underkoffler, Owen Howell, Adrian Layer, Stephan Thaler, Narbe Mardirossian 等

We present CoarseBind, a foundation model for protein-ligand structure and binding affinity prediction that achieves 26$\times$ faster inference than state-of-the-art methods while improving affinity prediction accuracy by up to 20\%. Current deep learning approaches to structure-based drug design rely on expensive all-atom diffusion to generate 3D coordinates, creating inference bottlenecks that render large-scale compound screening computationally intractable. We challenge this paradigm with the hypothesis: full all-atom resolution is unnecessary for accurate small molecule pose and binding affinity prediction. CoarseBind tests this hypothesis through a coarse pocket-level representation (protein C$_\beta$ atoms and ligand heavy atoms only) within a multimodal architecture combining pretrained molecular encoders and ESM-2 protein embeddings that learns rich structural representations, which are used in a diffusion-free optimization module for pose generation and a binding affinity likelihood prediction module. On structure prediction benchmarks, CoarseBind matches diffusion-based baselines in ligand pose accuracy. For binding affinity, CoarseBind outperforms Boltz-2 by 16-20\% in Pearson correlation on both a public benchmark (CASP16) and a diverse private dataset (18 assays). The affinity module also provides well-calibrated uncertainty estimates, addressing a critical gap in compound prioritization for drug discovery. Furthermore, this module enables a continual learning framework and a hedged batch selection strategy that, in simulated drug discovery cycles, achieves 6$\times$ greater affinity improvement over greedy approaches.

Optimization · Discrete and Combinatorial Optimization

Shengyu Feng, Tarun Suresh, Yiming Yang

Neural solvers have recently emerged as powerful tools for combinatorial optimization (CO). Among them, diffusion models have shown strong promise due to their ability to capture highly multimodal solution distributions in CO through iterative generative processes. However, training diffusion models typically requires large collections of near-optimal solutions, which limits their scalability and generalization. We address this fundamental challenge by extending adjoint matching, a powerful unsupervised diffusion training framework based on chain-rule–style gradient propagation in continuous spaces, to discrete combinatorial domains. Our approach resolves the broken-gradient issue inherent to discrete data and unifies local and global training objectives within a single principled framework. Empirically, our method consistently outperforms existing unsupervised baselines and achieves performance comparable to supervised diffusion models.

Deep Learning · Generative Models and Autoencoders

Jianyuan Zhong, Wang Kaibo, Ding Ding, Zijin Feng, Haoli Bai, Yang Xiang, Jiacheng Sun, Qiang Xu

Diffusion Large Language Models (dLLMs) often exhibit severe instability during Group Relative Policy Optimization (GRPO) training, limiting the effectiveness of reinforcement learning for improving reasoning capabilities. In dLLMs, the importance ratios used by GRPO are derived from finite-sample estimates rather than exact likelihoods, making them inherently noisy. In this paper, we show that GRPO is highly sensitive to this noise, which drives training instability. Through theoretical analysis and empirical evidence, we identify a self-reinforcing instability loop in which noisy importance ratios induce gradient spikes and policy drift, further amplifying future importance ratio estimation variance. To address this issue, we propose StableDRL, a novel reinforcement learning framework for dLLMs. StableDRL stabilizes training via (i) unconditional clipping to suppress outlier-induced gradient spikes, and (ii) self-normalization to constrain gradients within the convex hull of per-sample updates. We further extend StableDRL to block-wise diffusion models via a staircase attention mechanism. StableDRL is the first method that enables stable, full-parameter reinforcement learning for dLLMs. It achieves the state-of-the-art performance, outperforming prior best full-attention baselines by 6% on MATH500 and block-diffusion baselines by 25.6% on AIME.

Deep Learning · Generative Models and Autoencoders

Xing Cong, Hanlin Tang, Kan Liu, Lan Tao, Lin Qu, chenhao xie

Diffusion Transformers (DiT) achieve strong performance in image generation but incur substantial inference costs. While prior work has reduced this cost via quantization and distillation, semi-structured sparsity—which can nearly halve FLOPs—remains underexplored. A key reason is that most existing approaches focus on weight sparsification, and pruning 50\% of the weights can remove critical model capacity and degrade generation quality. Our study, however, shows that DiT activations are intrinsically sparse and significantly more robust to N:M semi-structured sparsification than weights. Motivated by this observation, we advocate a paradigm shift from weight sparsification to activation sparsification. We propose RT-Lynx, which applies N:M sparsification to activations and incorporates error-compensation techniques to mitigate accuracy loss. We further implement highly optimized CUDA kernels tailored to this setting, achieving up to a 1.55× speedup on average in linear layers. Extensive experiments across multiple diffusion models demonstrate that our method preserves the generation quality of the original models while substantially accelerating inference.

Applications · Computer Vision

Zhaoyang Jia, Naifu Xue, Zihan Zheng, Jiahao Li, Bin Li, Xiaoyi Zhang, Zongyu Guo, Yuan Zhang, Houqiang Li, Yan Lu

Recent advanced diffusion methods typically derive strong generative priors by scaling diffusion transformers. However, scaling fails to generalize when adapted for real-time compression scenarios that demand lightweight models. In this paper, we explore the design of real-time and lightweight diffusion codecs by addressing two pivotal questions. First, does diffusion pre-training benefit lightweight diffusion codecs? Through systematic analysis, we find that generation-oriented pre-training is less effective at small model scales whereas compression-oriented pre-training yields consistently better performance. Second, are transformers essential? We find that while global attention is crucial for standard generation, lightweight convolutions suffice for compression-oriented diffusion when paired with distillation. Guided by these findings, we establish a one-step lightweight convolution diffusion codec that achieves real-time 60 FPS encoding and 42 FPS decoding at 1080p. Further enhanced by distillation and adversarial learning, the proposed codec reduces bitrate by 85% at a comparable FID to MS-ILLM, bridging the gap between generative compression and practical real-time deployment.

Deep Learning · Generative Models and Autoencoders

Chaokang Jiang, Desen Zhou, Jiuming Liu, Li Sun

Closed-loop evaluation of autonomous-driving policies requires interactive simulation beyond log replay. However, existing generative world models often degrade in closed loop due to (i) history-free initialization that mismatches policy inputs, (ii) multi-step sampling latency that violates real-time budgets, and (iii) compounding kinematic infeasibility over long horizons. We propose VectorWorld, a streaming world model that incrementally generates ego-centric $64 \mathrm{m}\times 64\mathrm{m}$ lane--agent vector-graph tiles during rollout. VectorWorld aligns initialization with history-conditioned policies by producing a policy-compatible interaction state via a motion-aware gated VAE. It enables real-time outpainting via solver-free one-step masked completion with an edge-gated relational DiT trained with interval-conditioned MeanFlow and JVP-based large-step supervision. To stabilize long-horizon rollouts, we introduce $\Delta$Sim, a physics-aligned non-ego (NPC) policy with hybrid discrete--continuous actions and differentiable kinematic logit shaping. On Waymo open motion and nuPlan, VectorWorld improves map-structure fidelity and initialization validity, and supports stable, real-time $1\mathrm{km}+$ closed-loop rollouts.

Deep Learning · Attention Mechanisms

Shaoyi Zheng, Wenbo Lu, Yuxuan Xia, Shenji Wan

Designing sparse attention for 2-dimensional image data in diffusion models and vision-language models requires reconciling spatial locality with hardware-efficient execution, a fundamental trade-off that existing methods struggle to resolve. Prior approaches preserve 2D structure through handcrafted sparsity patterns, but often incur uncoalesced memory access, limiting practical speedups on modern GPUs. We present HilbertA, a 2D-aware and GPU-efficient sparse attention mechanism, and show that Hilbert curves provide a hardware-aligned inductive bias for sparse attention over 2D data. By reordering image tokens along Hilbert curves, HilbertA preserves local spatial neighborhoods while inducing a contiguous memory layout aligned with efficient GPU execution. To enable global information flow without uncoalesced access, HilbertA further employs a layer-wise sliding schedule, allowing long-range interactions to emerge progressively across depth. In addition, a small central shared region facilitates cross-tile communication and enhances positional awareness. Implemented in Triton, HilbertA achieves substantial acceleration while maintaining or improving model quality across both diffusion models and VLM. On Flux.1-dev, HilbertA delivers up to $4.17\times$ at $2048\times2048$, with image quality comparable to baselines. On Qwen3-VL-8B, HilbertA achieves over $2.08\times$ attention acceleration with $1.55\times$ improvements in Time-To-First-Token, while maintaining competitive model performance.

Applications · Computer Vision

Qingdong He, Chaoyi Wang, Peng TANG, Yifan Yang, Xiaobin Hu

Video subtitle removal is essential for content localization and media re-editing, yet existing mask-guided diffusion methods face critical limitations: training inefficiency requiring extensive annotations and full model fine-tuning, inference complexity demanding explicit mask sequences, and static prior utilization unable to adapt to quality variations. We present CLEAR (Context-aware Learning for End-to-end Adaptive subtitle Removal), a lightweight adapter-based framework addressing these challenges through three technical innovations. First, self-supervised prior learning (Stage I) extracts occlusion guidance from video pairs using pixel differences as weak supervision, eliminating annotation dependency while learning generalizable subtitle features across languages. Second, LoRA-based adaptive refinement (Stage II) enables parameter-efficient training that preserves pre-trained visual priors while achieving true mask-free end-to-end inference without external detection modules. Third, adaptive focal weighting dynamically adjusts prior influence based on local quality assessment, effectively handling diverse subtitle styles and noisy guidance signals. Extensive experiments demonstrate CLEAR's superior performance in multilingual subtitle removal while requiring only 0.77% trainable parameters, establishing a new paradigm for efficient video text removal without inference-time mask dependencies.

Qiuhong Shen, Xingyi Yang, Xinyin Ma, Gongfan Fang, Xinchao Wang

Diffusion-based large language models generate text by gradually filling in masked tokens, yet they remain slow because they usually decode only a few tokens per step. Parallel decoding, which unmasks multiple tokens simultaneously, promises acceleration but often degrades quality when too many tokens are predicted at once. We identify the root cause: when decoding is viewed as iterative token grouping, overly permissive grouping places interdependent tokens in the same step, violates the conditional independence assumption, and amplifies reliance on noisy context even when the top prediction is already correct. We introduce SPEED, a framework that enlarges safe parallel groups through complementary training and inference designs. At training time, a sharpened teacher distillation objective selectively aligns the student to teacher-correct positions using a temperature-scaled KL term together with a masked language modeling loss, producing a student that assigns more probability mass to correct token identities and elevates more positions above the decoding threshold. At inference time, Slow–Fast Decoding partitions tokens by sensitivity to revealed context using token-wise Jensen–Shannon Divergence computed with and without access to the preceding block, decoding high-sensitivity tokens jointly while deferring low-sensitivity tokens until sufficient context resolves them. Through extensive experiments, our framework attains up to 12.2× speedup on LLaDA-8B-Instruct and 6.7× on Dream-7B-Instruct with accuracy close to greedy decoding across standard reasoning and code benchmarks.

Deep Learning · Foundation Models

Wonbong Jang, Shikun Liu, Soubhik Sanyal, Juan Perez, Kam Woh Ng, Sanskar Agrawal, Juan-Manuel Perez-Rua, Yiannis Douratsos, Tao Xiang

Can we bridge the gap between perceiving camera trajectories and rendering novel views within a single generative framework? Recovering camera parameters from images and rendering scenes from novel viewpoints are considered the forward and inverse problems in the field of computer vision and graphics. Previous approaches treat these problems in isolation, often failing when image coverage is sparse or camera poses are ambiguous. In this work, we propose Rays as Pixels, a specialized Video Diffusion Model (VDM) that learns a joint distribution of videos and camera trajectories. We represent cameras as dense ray pixels (raxels) and simultaneously denoise them alongside video frames using a novel Decoupled Self-Cross Attention. This joint formulation enables us to: i) generate a video from multiple input images following a defined camera trajectory, ii) perform novel view synthesis from sparse views (without necessarily requiring camera poses), and iii) predict the camera trajectory from a raw video. We evaluate our model on pose estimation, camera-controlled video generation and validate its self-consistency. Please reference supplementary material for more qualitative results.

Optimization · Discrete and Combinatorial Optimization

Achref Jaziri, Thibaut Cuvelier, Bruno De Backer

Large-scale Set Cover Problems (SCP) with millions of variables and complex cost structures require high-quality solutions within seconds, yet remain beyond the reach of exact solvers and pose severe generalization challenges for neural methods. Such problems necessitate decomposition into bounded subproblems; however, when the induced subproblem topology differs from that observed during training, existing neural approaches often fail to transfer reliably. We introduce Generative Large Neighborhood Search (GLNS), which reframes neighborhood selection as generation using a discrete diffusion model. Our key insight is that the diffusion denoising trajectory exposes variables exhibiting high prediction instability across timesteps and identifies regions where local repair yields downstream improvement. GLNS exploits this trajectory-level signal to construct high-impact neighborhoods via a localized, bounded-complexity generative sampling procedure, enabling robust neighborhood selection without retraining. As a result, GLNS transfers effectively across cost regimes and instance scales within SCP. Under tight and equal wall-clock budgets, GLNS consistently outperforms established neural baselines and achieves competitive performance with state-of-the-art MIP solvers. These results demonstrate trajectory-guided generation as a scalable framework for large-scale SCP and suggest potential relevance to other constrained optimization settings.

Deep Learning · Generative Models and Autoencoders

Marta Gentiloni Silveri, Giovanni Conforti, Alain Oliviero Durmus

Diffusion Flow Matching (DFM) has recently emerged as a versatile framework for generative modeling, yet its theoretical convergence properties remain only partially understood. In this work, we provide refined and novel convergence guarantees for Brownian motion based DFMs, focusing on the discretization error. Our analysis is conducted under the Kullback–Leibler (KL) divergence and the 2-Wasserstein distance. Under finite-moment and mild integrability assumptions, we derive KL convergence bounds with improved dimensional dependence compared to prior work, achieving, up to our knowledge, state-of-the-art scaling under minimal conditions. We further extend the analysis to the 2-Wasserstein distance: assuming weak log-concavity and one-sided Lipschitz continuity, we obtain convergence guarantees with dimensional dependence consistent with the KL case.

Applications · Health / Medicine

Sai Advaith Maddipatla, Anar Rzayev, Marco Pegoraro, Ailie Marx, Martin Pacesa, Paul Schanda, Sanketh Vedula, Alexander Bronstein

Protein function relies on dynamic conformational ensembles, yet current generative models like AlphaFold3 (AF3) often fail to produce ensembles that match experimental data. Recent experiment-guided generators attempt to address this by steering the reverse diffusion process. However, these methods are limited by fixed sampling horizons and sensitivity to initialization, often yielding thermodynamically implausible results. We introduce a general inference-time optimization framework to solve these challenges. First, we optimize over latent representations to maximize ensemble log-likelihood, rather than perturbing structures post hoc. This approach eliminates dependence on diffusion length, removes initialization bias, and easily incorporates external constraints. Second, we present novel sampling schemes for drawing Boltzmann-weighted ensembles. By combining structural priors from AF3 with force-field–based priors, we sample from their product distribution while balancing experimental likelihoods. Our results show that this framework consistently outperforms state-of-the-art guidance, improving diversity, physical energy, and agreement with data in X-ray crystallography and NMR, sometimes fitting the experimental data better than deposited PDB structures. Finally, inference-time optimization experiments maximizing iPTM scores reveal that perturbing MSA embeddings can artificially inflate model confidence. This exposes a vulnerability in current design metrics, whose mitigation could offer a pathway to reduce false discovery rates in binder engineering.

Deep Learning · Foundation Models

Mingqiao Ye, Zhaochong An, Zhitong Gao, Xian Liu, Oğuzhan Fatih Kar, Jesse Allardice, Roman Bachmann, David Mizrahi, François Fleuret, Chuan Li 等

Any-to-any modeling aims to flexibly relate arbitrary modalities within a single system, a requirement that arises across multimodal learning and scientific domains such as ecology and astronomy. However, existing any-to-any approaches are typically trained from scratch using encoder–decoder or diffusion architectures, limiting empirical performance and the use of pretrained models. We investigate decoder-only any-to-any multimodal modeling, which treats all modalities symmetrically and supports arbitrary modalities as inputs and outputs without modality-specific heads, losses, or task pipelines. As a consequence of this unified design, the resulting model MODUS naturally enables chained generation through intermediate modalities, cross-modal consistency verification, and analysis of visual representations by combining semantic and reconstruction features. Across a range of benchmarks, MODUS demonstrates strong out-of-the-box performance and flexible multimodal composition within a single model.

Applications · Chemistry, Physics, and Earth Sciences

Miruna Cretu, John Bradshaw, Patricia Suriana, Saeed Saremi, Omar Mahmood, Kirill Shmilovich, Kangway Chuang, Vishnu Sresht, Colin A. Grambow

We present SynLaD, a latent diffusion framework for small-molecule generation that unifies 3D design objectives (what to make) with synthetic accessibility (how to make it). Current models typically optimize one objective at the expense of the other, creating a bottleneck for discovering high-scoring and experimentally testable molecules. SynLaD combines reaction-constrained generation with pharmacophore-conditioned 3D design by learning a latent space that decodes to both 3D structures and synthesis pathways. An encoder maps molecules to a latent representation used by two decoder heads: (i) a geometric head that reconstructs atom types and coordinates and (ii) an autoregressive synthesis head that outputs synthetic routes in a serialized, reaction-based notation. A diffusion transformer generates novel latents in the learned space, conditioned on pharmacophore profiles. Across analogue-generation tasks for bioactive ligands, SynLaD outperforms existing baselines in synthesizable and diverse hit generation, demonstrating that a single model can produce shape-accurate molecules with feasible synthesis plans.

Applications · Chemistry, Physics, and Earth Sciences

Arthur Kosmala, Stephan Günnemann, Meng Gao, Brandon Wood

Molecular dynamics (MD) is a key tool for simulating the dynamical behavior of atomic systems. However, MD is inherently serial, which makes it difficult to increase single-system throughput with concurrent compute. To address this, we introduce **L**angevin **S**peculative **D**ynamics (**LSD**), a distributed and model-agnostic speculative sampler for accelerating MD *without adding relative error*. Inspired by speculative methods in language and diffusion modeling, LSD uses a draft model to propose fast simulation steps and verifies them in parallel with a slower target model, applying a transport map from the draft to the target distribution. We extend speculative sampling to second-order Langevin dynamics, derive the achievable speedup as a function of physical parameters, show that LSD generalizes across different systems and draft-target combinations with a 3-9x speedup, and confirm theoretically and empirically that LSD samples trajectories from the same distribution as its target model.

Viacheslav Meshchaninov, Egor Shibaev, Artem Makoian, Ivan Klimov, Nikita Balagansky, Daniil Gavrilov, Aibek Alanov, Dmitry Vetrov

The performance of pre-trained masked diffusion models is often constrained by their sampling procedure, which makes decisions irreversible and struggles in low-step generation regimes. We introduce a novel sampling algorithm that works with pre-trained models and, after a lightweight fine-tuning of a single layer, significantly improves sample quality and efficiency. Our method reformulates the generation process using a star-shaped paradigm, which inherently allows for error correction. To make this process effective, we augment it with a learnable remasking module that intelligently identifies and revises likely errors. This approach yields a substantial quality boost, particularly when using a small number of sampling steps. We extensively ablate key components of our approach and show its usability in different scenarios. In comprehensive experiments on text, and code generation, our sampling algorithm outperforms or matches existing methods.

Deep Learning · Robustness

Tianxin Chen, Wenbo Jiang, Hongqiao Chen, Zhirun Zheng, Cheng Huang

Text-to-image (T2I) diffusion models are widely adopted for their strong generative capabilities, yet remain vulnerable to backdoor attacks. Existing attacks typically rely on fixed textual triggers and single-entity backdoor targets, making them highly susceptible to enumeration-based input defenses and attention-consistency detection. In this work, we propose Semantic-level Backdoor Attack (SemBD), which implants backdoors at the representation level by defining triggers as continuous semantic regions rather than discrete textual patterns. Concretely, SemBD injects semantic backdoors by distillation-based editing of the key and value projection matrices in cross-attention layers, enabling diverse prompts with identical semantic compositions to reliably activate the backdoor attack. To further enhance stealthiness, SemBD incorporates a semantic regularization to prevent unintended activation under incomplete semantics, as well as multi-entity backdoor targets that avoid highly consistent cross-attention patterns. Extensive experiments demonstrate that SemBD achieves a 100\% attack success rate while maintaining strong robustness against state-of-the-art input-level defenses.

Social Aspects · Accountability, Transparency, and Interpretability

Silpa Vadakkeeveetil Sreelatha, Dan Wang, Serge Belongie, Muhammad Awais, Anjan Dutta

Text-to-image diffusion models achieve impressive generation quality but inherit and amplify training-data biases, skewing coverage of semantic attributes. Prior work addresses this in two ways. Closed-set approaches mitigate biases in predefined fairness categories (e.g., gender, race), assuming socially salient minority attributes are known a priori. Open-set approaches frame the task as bias identification, highlighting majority attributes that dominate outputs. Both overlook a complementary task: uncovering rare or minority features underrepresented in the data distribution (social, cultural, or stylistic) yet still encoded in model representations. We introduce RAIGen, the first framework, to our knowledge, for unsupervised rare-attribute discovery in diffusion models. RAIGen leverages Matryoshka Sparse Autoencoders and a novel minority metric combining neuron activation frequency with semantic distinctiveness to identify interpretable neurons whose top-activating images reveal underrepresented attributes. Experiments show RAIGen discovers attributes beyond fixed fairness categories in Stable Diffusion, scales to larger models such as SDXL, supports systematic auditing across architectures, and enables targeted amplification of rare attributes during generation.

Deep Learning · Self-Supervised Learning

Yaoqi Liu, Jin Wang, Chunchen Wang, Hui Wang, Chuan Shi

In recent years, wireless signal recognition (WSR), which leverages artificial intelligence (AI) to identify properties of passively received radio signals, has garnered significant attention due to its broad applications, such as spectrum management. Existing WSR methods typically learn directly from received signals, which are distorted by physical wireless channel effects such as fading, and current denoising diffusion models lack de-channeling capabilities, which leads to performance degradation. Therefore, we propose PWC-Diff, a novel framework that integrates prior Physical Wireless Channels into the denoising Diffusion process. The framework employs a dedicated architecture named FusedFormer, which contains a fusion module and a self-attention module that jointly capture the temporal and spectral characteristics of the signals throughout the diffusion trajectory. By leveraging prior wireless channels, PWC-Diff learns to progressively “de-channel” the received signal and recover a representation closer to the transmitted signal. Extensive experiments on several datasets across three WSR tasks have achieved state-of-the-art (SOTA) performance, which demonstrates the rationality of our theory, and ablation experiments further illustrate the effectiveness of our proposed PWC-Diff.