论文检索

Applications · Chemistry and Drug Discovery

Runhan Shi, Zhicheng Zhang, Letian Chen, Gufeng Yu, Yang Yang

Chirality is a fundamental molecular property that governs stereospecific behavior in chemistry and biology. Capturing chirality in machine learning models remains challenging due to the geometric complexity of stereochemical relationships and the limitations of traditional molecular representations that often lack explicit stereochemical encoding. Existing approaches to chiral molecular representation primarily focus on central chirality, relying on handcrafted stereochemical tags or limited 3D encodings, and thus fail to generalize to more complex forms, such as axial chirality. In this work, we introduce \textbf{ChiDeK} (\textbf{Chi}ral \textbf{De}terminant \textbf{K}ernels), a framework that systematically integrates stereogenic information into molecular representation learning. We propose the chiral determinant kernel to encode the SE(3)-invariant chirality matrix and employ cross-attention to integrate stereochemical information from local chiral centers into the global molecular representation. This design enables explicit modeling of chiral-related features within a unified architecture, capable of jointly encoding central and axial chirality. To support the evaluation of axial chirality, we construct a new benchmark for electronic circular dichroism (ECD) and optical rotation (OR) prediction. Across four tasks, including R/S configuration classification, enantiomer ranking, ECD spectrum prediction, and OR prediction, ChiDeK achieves substantial improvements over state-of-the-art baselines, most notably yielding over 7\% higher accuracy on axially chiral tasks on average.

Applications · Robotics

Yixin Zhang, Yunhao Luo, Utkarsh Mishra, Woo Shin, Yongxin Chen, Danfei Xu

Diffusion models excel at short-horizon robot planning, yet scaling them to long-horizon tasks remains challenging due to computational constraints and limited training data. Existing compositional approaches stitch together short segments by separately denoising each component and averaging overlapping regions. However, this suffers from instability as the factorization assumption breaks down in noisy data space, leading to inconsistent global plans. We propose that the key to stable compositional generation lies in enforcing boundary agreement on the estimated clean data (Tweedie estimates) rather than on noisy intermediate states. Our method formulates long-horizon planning as inference over a chain-structured factor graph of overlapping video chunks, where pretrained short-horizon video diffusion models provide local priors. At inference time, we enforce boundary agreement through a novel combination of synchronous and asynchronous message passing that operates on Tweedie estimates, producing globally consistent guidance without requiring additional training. Our training-free framework demonstrates significant improvements over existing baselines, effectively generalizing to unseen start-goal combinations that were not present in the original training data. Project website: https://comp-visual-planning.github.io/

Social Aspects · Accountability, Transparency and Interpretability

Luke Guerdan, Justin Whitehouse, Kimberly Truong, Ken Holstein, Steven Wu

As Generative AI (GenAI) systems see growing adoption, a key concern involves the external validity of evaluations, or the extent to which they generalize from lab-based to real-world deployment conditions. Threats to the external validity of GenAI evaluations arise when the source sample of human raters and system outputs used to obtain a system quality estimate differs from the target distribution at deployment time. In this work, we propose a doubly-robust estimation framework designed to address this evaluation sampling bias. Key to our approach is the use of synthetic "persona" ratings -- produced by prompting an LLM evaluator (i.e., an LLM-as-a-judge) to behave as a human rater with specific sociodemographic characteristics. Our doubly-robust framework combines these informative yet imperfect persona ratings with human ratings obtained under evaluation sampling bias to produce statistically valid system quality estimates. In particular, we show that our approach yields valid system quality estimates when either: (i) a model trained to predict human ratings using persona ratings and source data observed under sampling bias, or (ii) a reweighting model that corrects for sampling bias is of sufficient quality. We validate our framework theoretically and via a novel Persona Simulation Framework (PSF) designed to systematically manipulate persona quality and the degree of evaluation sampling bias present in source data. Our work provides a principled foundation for combining imperfect persona ratings with human ratings observed under sampling bias to obtain valid system quality estimates.

Deep Learning · Robustness

Desong Zhang, Jia Hu, Geyong Min

Spiking Neural Networks (SNNs) process information via discrete spikes, enabling them to operate at remarkably low energy levels. However, our experimental observations reveal a striking vulnerability when SNNs are trained using the mainstream method—direct encoding combined with backpropagation through time (BPTT): even a single backward pass on data drawn from a slightly different distribution can lead to catastrophic network collapse. We refer to this phenomenon as the heterogeneous training vulnerability of SNNs. Our theoretical analysis attributes this vulnerability to the repeated inputs inherent in direct encoding and the gradient accumulation characteristic of BPTT, which together produce an exceptional large Hessian spectral radius. To address this challenge, we develop a hyperparameter-free method called Dominant Singular Deflation (DSD). By orthogonally projecting the dominant singular components of gradients, DSD effectively reduces the Hessian spectral radius, thereby preventing SNNs from settling into sharp minima. Extensive experiments demonstrate that DSD not only mitigates the vulnerability of SNNs under heterogeneous training, but also significantly enhances overall robustness compared to key baselines, providing strong support for safer SNNs.

Optimization · Learning for Optimization

Panagiotis D. Grontas, Antonio Terpin, Efe Balta, Raffaello D'Andrea, John Lygeros

We introduce an output layer for neural networks that ensures satisfaction of convex constraints. Our approach, $\Pi$net, leverages operator splitting for rapid and reliable projections in the forward pass, and the implicit function theorem for backpropagation. We deploy $\Pi$net as a feasible-by-design optimization proxy for parametric constrained optimization problems and obtain modest-accuracy solutions faster than traditional solvers when solving a single problem, and significantly faster for a batch of problems. We surpass state-of-the-art learning approaches by orders of magnitude in terms of training time, solution quality, and robustness to hyperparameter tuning, while maintaining similar inference times. Finally, we tackle multi-vehicle motion planning with non-convex trajectory preferences and provide $\Pi$net as a GPU-ready package implemented in JAX.

Applications · Time Series

Zhengyu Li, Xiangfei Qiu, Yuhan Zhu, Xingjian Wu, Jilin Hu, Guo, Bin Yang

Exogenous variables offer valuable supplementary information for predicting future endogenous variables. Forecasting with exogenous variables needs to consider both past-to-future dependencies (i.e., temporal correlations) and the influence of exogenous variables on endogenous variables (i.e., channel correlations). This is pivotal when future exogenous variables are available, because they may directly affect the future endogenous variables. Many methods have been proposed for time series forecasting with exogenous variables, focusing on modeling temporal and channel correlations. However, most of them use a two-step strategy, modeling temporal and channel correlations separately, which limits their ability to capture joint correlations across time and channels. Furthermore, in real-world scenarios, recorded time series are frequently affected by various forms of noises, underscoring the critical importance of robustness in such correlations modeling. To address these limitations, we propose GCGNet, a Graph-Consistent Generative Network for time series forecasting with exogenous variables. Specifically, GCGNet first employs a Variational Generator to produce coarse predictions. A Graph Structure Aligner then further guides it by evaluating the consistency between the generated and true correlations, where the correlations are represented as graphs, and are robust to noises. Finally, a Graph Refiner is proposed to refine the predictions to prevent degeneration and improve accuracy. Extensive experiments on 12 real-world datasets demonstrate that GCGNet outperforms state-of-the-art baselines.

Computer Vision · 3D Rendering & Reconstruction

Sheng-Chi Hsu, Ting-Yu Yen, Shih-Hsuan Hung, Hung-Kuo Chu

Gaussian Splatting has emerged as a powerful representation for high-quality, real-time 3D scene rendering. While recent works extend Gaussians with learnable textures to enrich visual appearance, existing approaches allocate a fixed square texture per primitive, leading to inefficient memory usage and limited adaptability to scene variability. In this paper, we introduce adaptive anisotropic textured Gaussians (A$^2$TG), a novel representation that generalizes textured Gaussians by equipping each primitive with an anisotropic texture. Our method employs a gradient-guided adaptive rule to jointly determine texture resolution and aspect ratio, enabling non-uniform, detail-aware allocation that aligns with the anisotropic nature of Gaussian splats. This design significantly improves texture efficiency, reducing memory consumption while enhancing image quality. Experiments on multiple benchmark datasets demonstrate that A$^2$TG consistently outperforms fixed-texture Gaussian Splatting methods, achieving comparable rendering fidelity with substantially lower memory requirements.

Applications · Physics

Alessandro Trenta, Andrea Cossu, Davide Bacciu

Real-world phenomena typically involve multiple, interwoven dynamics that can be elegantly captured by systems of Partial Differential Equations (PDEs). However, accurately solving such systems remains a challenge. In this paper, we introduce ComPhy (CP), a novel modular framework designed to leverage the inherent physical structure of the problem to solve systems of PDEs. CP assigns each PDE to a dedicated learning module, each capable of incorporating state-of-the-art methodologies such as Physics-Informed Neural Networks or Neural Conservation Laws. Crucially, CP introduces an end-to-end alignment mechanism, explicitly designed around the physical interplay of shared variables, enabling knowledge transfer between modules, and promoting solutions that are the result of the collective effort of all modules. CP is the first approach specifically designed to tackle systems of PDEs, and our results show that it outperforms state-of-the-art approaches where a single model is trained on all PDEs at once.

Applications · Time Series

Yuanzhao Zhang, William Gilpin

Recent time-series foundation models exhibit strong abilities to predict physical systems. These abilities include zero-shot forecasting, in which a model forecasts future states of a system given only a short trajectory as context, without knowledge of the underlying physics. Here, we show that foundation models often forecast through a simple parroting strategy, and when they are not parroting they exhibit some shared failure modes such as converging to the mean. As a result, a naive context parroting model that copies directly from the context scores higher than leading time-series foundation models on predicting a diverse range of dynamical systems, including low-dimensional chaos, turbulence, coupled oscillators, and electrocardiograms, at a tiny fraction of the computational cost. We draw a parallel between context parroting and induction heads, which explains recent works showing that large language models can often be repurposed for time series forecasting. Our dynamical systems perspective also ties the scaling between forecast accuracy and context length to the fractal dimension of the underlying chaotic attractor, providing insight into previously observed in-context neural scaling laws. By revealing the performance gaps and failure modes of current time-series foundation models, context parroting can guide the design of future foundation models and help identify in-context learning strategies beyond parroting.

Deep Learning · Everything Else

Xingyuan Hua, Sheng Yue, Xinyi Li, Yizhe Zhao, Jinrui Zhang, Ju Ren

Multi-Agent Discussion (MAD) has garnered increasing attention very recently, where multiple LLM instances collaboratively solve problems via structured discussion. However, we find that current MAD methods easily suffer from discussion inconsistency—LLMs fail to reach a coherent solution—due to the misalignment between their individual contexts. In this paper, we introduce a multi-LLM context learning method (M2CL) that learns a context generator for each agent, capable of dynamically generating context instructions per discussion round via automatic information organization and refinement. Specifically, inspired by our theoretical insights on the context instruction, M2CL trains the generators to control context coherence and output discrepancies via a carefully crafted self-adaptive mechanism. It enables LLMs to avoid premature convergence on “majority noise” and progressively reach the correct consensus. We evaluate M2CL on challenging tasks, including academic reasoning, embodied tasks, and mobile control. The results show that the performance of M2CL significantly surpasses existing methods by 20\%--50\%, while enjoying favorable transferability and computational efficiency.\footnote{Code is available at \url{https://github.com/HansenHua/M2CL-ICLR26}.}

Ji Zhao, Shitong Shao, Yufei Gu, Xun Zhou, liang xiang, Zeke Xie

As Large Language Models (LLMs) achieve remarkable empirical success through scaling model and data size, pretraining has become increasingly critical yet computationally prohibitive, hindering rapid development. Despite the availability of numerous pretrained LLMs developed at significant computational expense, a fundamental real-world question remains underexplored: Can we leverage existing small pretrained models to accelerate the training of larger models? In this paper, we propose a Late-to-Early Training (LET) paradigm that enables LLMs to explicitly learn later knowledge in earlier steps and earlier layers. The core idea is to guide the early layers of an LLM during early training using representations from the late layers of a pretrained (i.e. late training phase) model. We identify two key mechanisms that drive LET's effectiveness: late-to-early-step learning and late-to-early-layer learning. These mechanisms significantly accelerate training convergence while robustly enhancing both language modeling capabilities and downstream task performance, enabling faster training with superior performance. Extensive experiments on 1.4B and 7B parameter models demonstrate LET's efficiency and effectiveness. Notably, when training a 1.4B LLM on the Pile dataset, our method achieves up to 1.6× speedup with nearly 5% improvement in downstream task accuracy compared to standard training, even when using a pretrained model with 10x fewer parameters than the target model.

General Machine Learning · Transfer, Multitask and Meta-learning

Minh Le, Anh Nguyen, Huy Nguyen, Chau Nguyen, Anh T Tran, Nhat Ho

Visual Prompt Tuning (VPT) has proven effective for parameter-efficient adaptation of pre-trained vision models to downstream tasks by inserting task-specific learnable prompt tokens. Despite its empirical success, a comprehensive theoretical understanding of VPT remains an active area of research. Building on the recently established connection between Mixture of Experts (MoE) and prompt-based methods, wherein each attention head can be conceptualized as a composition of multiple MoE models, we reinterpret VPT as the introduction of new *prompt experts* into these MoE structures. We identify a key limitation in existing VPT frameworks: the *restricted functional expressiveness* of prompt experts, which remain static and thus limited in their adaptability. To address this, we propose **Visual Adaptive Prompt Tuning (VAPT)**, a novel method that endows prompt experts with enhanced expressiveness while preserving parameter efficiency. Empirical evaluations on VTAB-1K and FGVC demonstrate that VAPT achieves *substantial performance improvements*, surpassing fully fine-tuned baselines by **7.34%** and **1.04%**, respectively. Moreover, VAPT consistently outperforms VPT while *requiring fewer additional parameters*. Furthermore, our theoretical analysis indicates that VAPT achieves optimal sample efficiency. Collectively, these results underscore the theoretical grounding and empirical advantages of our approach.

Computer Vision · Vision Models & Multimodal

Kartik Kuckreja, Parul Gupta, Injy Hamed, Thamar Solorio, Muhammad Haris Khan, Abhinav Dhall

Deepfake generation methods are evolving fast, making fake media harder to detect and raising serious societal concerns. Most deepfake detection and dataset creation research focuses on monolingual content, often overlooking the challenges of multilingual and code-switched speech, where multiple languages are mixed within the same discourse. Code-switching, especially between Arabic and English, is common in the Arab world and is widely used in digital communication. This linguistic mixing poses extra challenges for deepfake detection, as it can confuse models trained mostly on monolingual data. To address this, we introduce ArEnAV, the first large-scale Arabic-English audio-visual deepfake dataset featuring intra-utterance code-switching, dialectal variation, and monolingual Arabic content. It contains 387k videos and over 765 hours of real and fake videos. Our dataset is generated using a novel pipeline integrating four Text-To-Speech and two lip-sync models, enabling comprehensive analysis of multilingual multimodal deepfake detection. We benchmark our dataset against existing monolingual and multilingual datasets, state-of-the-art deepfake detection models, and a human evaluation, highlighting its potential to advance deepfake research. The dataset is [public](https://huggingface.co/datasets/kartik060702/ArEnAV-Full).

Computer Vision · Vision Models & Multimodal

Zhenyu Pan, Han Liu

We present MetaSpatial, the first reinforcement learning (RL) framework for enhancing 3D spatial reasoning in vision-language models (VLMs), enabling real-time 3D scene layout generation without post-processing. MetaSpatial addresses two key challenges: (i) the need for extensive post-processing, as existing VLMs lack inherent 3D spatial reasoning to generate realistic layouts; and (ii) the inefficiency of supervised fine-tuning (SFT) for layout generation due to scarcity of perfect annotations. Our core contribution is the 3D Spatial Policy Optimization (3D-SPO) algorithm, which incorporates physics-aware modulation into advantage estimates at the object level and trajectory-level reward from a training-only multi-turn refinement pipeline. This design enhances temporal credit assignment and encourages spatially consistent policy learning. Empirical evaluations across models of varying scales demonstrate that MetaSpatial improves spatial coherence, physical plausibility, and formatting stability, leading to more realistic and functionally coherent object placements applicable to metaverse environments.

General Machine Learning · Everything Else

Hongduan Tian, Xiao Feng, Ziyuan ZHAO, XiangyuZhu, Rolan Yan, Bo Han

Large language models (LLMs) have recently demonstrated impressive capabilities in reasoning tasks. Currently, mainstream LLM reasoning frameworks predominantly focus on scaling up inference-time sampling to enhance performance. In particular, among all LLM reasoning frameworks, *multi-agent debate* (MAD), which employs multiple LLMs as agents to perform reasoning in the way of multi-round debate, has emerged as a powerful reasoning paradigm since it allows agents to access previous memories to alleviate fallacious content and refine their reasoning iteratively in each debate round. However, although MAD significantly improves the reasoning capabilities of LLMs, in this paper, we observe that there remain erroneous memories, and LLM agents are vulnerable to these erroneous memories. To explore this phenomenon, we provide a theoretical insight that the performance of MAD is highly dependent on the quality of memories derived from the previous debate, indicating that the existence of erroneous memories poses a threat to the performance of MAD. To address this problem, we introduce a simple yet effective multi-agent debate framework, *multi-agent debate with memory masking* (MAD-M$^2$), to improve the robustness of MAD by allowing LLM agents to mask erroneous memories from the previous debate round at the beginning of each debate round. In this way, MAD-M$^2$ can polish the contextual information before each debate round by preserving informative and meaningful memories while discarding the erroneous memories. Extensive experiments and analyses on mainstream mathematical and logical reasoning benchmarks demonstrate that MAD-M$^2$ can identify the erroneous memories and achieve better performance in reasoning than MAD.

kaiyuan liu, Shaotian Yan, Rui Miao, Bing Wang, Chen Shen, Jun Zhang, Jieping Ye

Reasoning distillation, a cost-effective approach for enhancing student model performance, has attracted increasing attention. It typically leverages a large teacher model to generate reasoning paths, which are then used to fine-tune a student model so that it mimics the teacher's behavior in training contexts. However, previous approaches have lacked a detailed analysis of the origins of the distilled model's capabilities. It remains unclear whether the student can maintain consistent behaviors with the teacher in novel test-time contexts, or whether it regresses to its original output patterns, raising concerns about the generalization of distillation models. To analyse this question, we introduce a cross-model Reasoning Distillation Provenance Tracing framework. For each action (e.g., a sentence) produced by the distilled model, we obtain the predictive probabilities assigned by the teacher, the original student, and the distilled model under the same context. By comparing these probabilities, we classify each action into four categories: (i) teacher-originated actions, (ii) student-originated actions, (iii) pre-existing actions in both models not enhanced by distillation, and (iv) pre-existing actions boosted through distillation. By systematically disentangling the provenance of each action, we experimentally demonstrate that, in test-time contexts, the distilled model can indeed generate teacher-originated actions, which correlate with and plausibly explain observed performance on distilled model. Building on this analysis, we further propose a teacher-guided data selection method. Unlike prior approach that rely on heuristics (e.g., selecting data most aligned with the student's original distribution), our method directly compares teacher–student divergences on the training data, providing a principled selection criterion. We validate the effectiveness of our approach across multiple representative teacher models (Deepseek-R1-671B, QwQ-32B, GPT-OSS-120B) and diverse student models (Qwen2.5-7B-Instruct, Qwen4-4B-Base, Qwen3-8B-Base, Qwen3-4B-Instruct-2507). The results highlight the utility of our provenance-tracing framework and underscore its promise for reasoning distillation. We hope to share Reasoning Distillation Provenance Tracing, along with our insights into reasoning distillation, with the community.

Shuo Yang, Caren Han, Yihao Ding, Shuhe Wang, Eduard H Hovy

Large Language Model (LLM) agents are increasingly applied to complex, multi-step tasks that require interaction with diverse external tools across various domains. However, current LLM agent tool planning methods typically rely on greedy, reactive tool selection strategies that lack foresight and fail to account for inter-tool dependencies. In this paper, we present ToolTree, a novel Monte-Carlo tree search-inspired planning paradigm for tool planning. ToolTree explores possible tool usage trajectories using a dual-stage LLM evaluation and bidirectional pruning mechanism that enables the agent to make informed, adaptive decisions over extended tool-use sequences while pruning less promising branches before and after the tool execution. Empirical evaluations across both open-set and closed-set tool planning tasks on 4 benchmarks demonstrate that ToolTree consistently improves performance while keeping the highest efficiency, achieving an average gain of around 10\% compared to the state-of-the-art planning paradigm.

Applications · Language, Speech and Dialog

Zheng Lian, Licai Sun, Lan Chen, Haoyu Chen, Zebang Cheng, Fan Zhang, Ziyu Jia, Ziyang Ma, Fei Ma, Xiaojiang Peng 等

Descriptive Multimodal Emotion Recognition (DMER) has garnered increasing research attention. Unlike traditional discriminative paradigms that rely on predefined emotion taxonomies, DMER aims to describe human emotional state using free-form natural language, enabling finer-grained and more interpretable emotion representations. However, this free-form prediction paradigm introduces new challenges regarding its evaluation. Previous works depend on ground-truth descriptions, but emotions are inherently tied to diverse human behaviors, and generating a comprehensive and accurate description is inherently demanding. Other researchers reformulate this problem into a more tractable human preference learning task, but pairwise preference annotation involves substantial manual effort. This leads to a question: *can we leverage multimodal LLMs (MLLMs) to achieve more cost-efficient preference annotation?* To answer this, we propose **EmoPrefer**, a pioneering work exploring the potential of LLMs in decoding human emotion preferences. Specifically, we construct the first emotion preference dataset, **EmoPrefer-Data**, featuring high-quality preference annotations from experts. Additionally, we introduce **EmoPrefer-Bench**, which evaluates the performance of various MLLMs and prompting techniques in preference prediction, while also revealing new strategies to enhance their performance. To the best of our knowledge, this is the first work exploring the capabilities of LLMs in understanding human emotion preferences. Our work advances the field of DMER and lays the foundation for more intelligent human-computer interaction. Our data and code are released at https://github.com/zeroQiaoba/AffectGPT/tree/master/EmoPrefer.

Wang Lin, Feng Wang, Majun Zhang, Wentao Hu, Tao Jin, Zhou Zhao, Fei Wu, Jingyuan Chen, Sucheng Ren, Alan Yuille

Recent advances in image editing models have demonstrated remarkable capabilities in executing explicit instructions, such as attribute manipulation, style transfer, and pose synthesis. However, these models often face challenges when dealing with implicit editing instructions, which describe the cause of a visual change without explicitly detailing the resulting outcome. These limitations arise because existing models rely on uniform editing strategies that are not equipped to handle the complex world knowledge and reasoning required for implicit instructions. To address this gap, we introduce WorldEdit, a dataset specifically designed to enable world-driven image editing. WorldEdit consists of high-quality editing samples, guided by paraphrased instructions that align with real-world causal logic. Furthermore, we provide WorldEdit-Test for evaluating the existing model's performance on causal editing scenarios. With WorldEdit, we use a two-stage training framework for fine-tuning models like Bagel, integrating with a causal verification reward. Our results show that the proposed dataset and methods significantly narrow the gap with GPT-4o and Nano-Banana, demonstrating competitive performance not only in instruction following but also in knowledge plausibility, where many open-source systems typically struggle.

Deep Learning · Graph Neural Networks

Mohammad Sadegh Akhondzadeh, Soroush H. Zargarbashi, Jimin Cao, Aleksandar Bojchevski

Even a slight perturbation in the graph structure can cause a significant drop in the accuracy of graph neural networks (GNNs). Most existing attacks leverage gradient information to perturb edges. This relaxes the attack's optimization problem from a discrete to a continuous space, resulting in solutions far from optimal. It also prevents the adaptability of the attack to non-differentiable objectives. Instead, we introduce a few simple, yet effective, enhancements of an evolutionary-based algorithm to solve the discrete optimization problem directly. Our Evolutionary Attack EvA works with any black-box model and objective, eliminating the need for a differentiable proxy loss. This allows us to design two novel attacks that reduce the effectiveness of robustness certificates and break conformal sets. EvA uses sparse representations to significantly reduce memory requirements and scale to larger graphs. We also introduce a divide and conquer strategy that improves both EvA and existing gradient-based attacks. Among our experiments, EvA shows $\sim$11\% additional drop in accuracy on average compared to the best previous attack, revealing significant untapped potential in designing attacks.