论文检索

Deep Learning · Large Language Models

Nian Ran, Zhongzheng Li, Yue Wang, Qingsong Ran, Xiaoyuan Zhang, Shikun Feng, Richard Allmendinger, Xiaoguang Zhao

Multi-objective discrete optimization problems, such as molecular design, pose significant challenges due to their vast and unstructured combinatorial spaces. Traditional evolutionary algorithms often get trapped in local optima, while expert knowledge can provide crucial guidance for accelerating convergence. Large language models (LLMs) offer powerful priors and reasoning ability, making them natural optimizers when expert knowledge matters. However, closed-source LLMs, though strong in exploration, cannot update their parameters and thus cannot internalize experience. Conversely, smaller open models can be continually fine-tuned but lack broad knowledge and reasoning strength. We introduce Multi-LLM Collaborative Co-evolution (MCCE), a hybrid framework that unites a frozen closed-source LLM with a lightweight trainable model. The system maintains a trajectory memory of past search processes; the small model is progressively refined via reinforcement learning, with the two models jointly supporting and complementing each other in global exploration. Unlike model distillation, this process enhances the capabilities of both models through mutual inspiration. Experiments on multi-objective drug design benchmarks show that MCCE achieves state-of-the-art Pareto front quality and consistently outperforms baselines. These results highlight a new paradigm for enabling continual evolution in hybrid LLM systems, combining knowledge-driven exploration with experience-driven learning.The code of MCCE is available on https://anonymous.4open.science/r/MCCE_Anonymous-1F92

Deep Learning · Generative Models and Autoencoders

Wenqiang Sun, Haiyu Zhang, Haoyuan Wang, Junta Wu, Zehan Wang, Zhenwei Wang, Yunhong Wang, Jun Zhang, Tengfei Wang, Chunchao Guo

This paper presents WorldPlay, a streaming video diffusion model that enables real-time, interactive world modeling with long-term geometric consistency, resolving the trade-off between speed and memory that limits current methods. WorldPlay draws power from three key innovations. 1) We use a Dual Action Representation to enable robust action control in response to the user's keyboard and mouse inputs. 2) To enforce long-term consistency, our Reconstituted Context Memory dynamically rebuilds context from past frames and uses temporal reframing to keep geometrically important but long-past frames accessible, effectively alleviating memory attenuation. 3) We also propose Context Forcing, a novel distillation method designed for memory-aware model. Aligning memory context between the teacher and student preserves the student's capacity to use long-range information, enabling real-time speeds while preventing error drift. Taken together, WorldPlay generates long-horizon streaming 720p video at 24 FPS with superior consistency, comparing favorably with existing techniques and showing strong generalization across diverse scenes.

Zehan Wang, Tengfei Wang, Haiyu Zhang, Xuhui Zuo, Junta Wu, Haoyuan Wang, Wenqiang Sun, Zhenwei Wang, Chenjie Cao, Hengshuang Zhao 等

This work presents WorldCompass, a novel Reinforcement Learning (RL) post-training framework for the long-horizon, interactive video-based world models, enabling them to explore the world more accurately and consistently based on interaction signals. To effectively "steer" the world model's exploration, we introduce three core innovations tailored to the autoregressive video generation paradigm: 1) Clip-level Roll-out Strategy: We generate and evaluate multiple samples at a single target clip, which significantly boosts roll-out efficiency and provides fine-grained reward signals. 2) Complementary Reward Functions: We design reward function for both interaction-following accuracy and visual quality, which provide direct supervision and effectively suppress reward-hacking behaviors. 3) Efficient RL Algorithm: We employ the negative-aware fine-tuning strategy coupled with various efficiency optimizations to efficiently and effectively enhance model capacity. Evaluations on the SoTA open-source world model, WorldPlay, demonstrate that WorldCompass significantly improves interaction accuracy and visual fidelity across various scenarios.

General Machine Learning · Causality

Min Xu, Xinyi Yin, Caihua Chen, Yuxuan Han, Houcai Shen, Yunfan Zhang

Offline contextual pricing often relies on logged observational data, but faces challenges from distributional shifts between training and deployment environments. Distributionally robust optimization (DRO) provides a principled approach to off-policy evaluation and learning (OPE/L). However, existing methods are mostly limited to discrete actions. Recent work has explored DRO for continuous treatments using inverse propensity weighting (IPW), while such IPW-based estimators can be sensitive to the convergence rate of propensity score estimates, particularly when estimated nonparametrically, which may lead to larger estimation errors and regret. In this work, we develop a doubly robust (DR) framework for distributionally robust OPE/L in continuous pricing settings. For evaluation, we propose a localized DR estimator that addresses the computational challenges of worst-case expectations by fitting only a small number of regressions, comparable to standard non-robust DR, while achieving semiparametric efficiency under mild product rate conditions. For learning, we leverage the inherent smoothness of demand noise to handle pricing-specific discontinuities in revenue outcomes (e.g., threshold-based purchase decisions), establishing a finite-sample regret bound of $\tilde{\mathcal{O}}_p(T^{-s/(2s+1)})$ for smoothness orders $s=1,2$. This bound improves upon existing regret rates in existing DRO-based off-policy learning (OPL) for continuous treatments. Extensive experiments under various levels of distribution shift validate our proposed framework.

Applications · Chemistry, Physics, and Earth Sciences

Jiyeon Kim, Youngjoon Hong, Won-Yong Shin

Mesh-based simulations provide high-fidelity solutions to partial differential equations (PDEs), but achieving such accuracy typically requires fine meshes, leading to substantial computational overhead. Super-resolution techniques aim to mitigate this cost by reconstructing high-resolution (HR), high-fidelity solutions from low-cost, low-resolution (LR) counterparts. However, training neural networks for super-resolution often demands large amounts of expensive HR supervision data. To address this challenge, we propose SuperMeshNet, an HR data-efficient super-resolution framework for mesh-based simulations aided by message passing neural networks (MPNNs). As its core, SuperMeshNet introduces complementary learning, a semi-supervised approach that effectively leverages both 1) a small amount of paired LR-HR data and 2) abundant unpaired LR data via two jointly trained, complementary MPNN-based models. Additionally, our model is enriched by inductive biases, which is empirically shown to further improve super-resolution performance. Extensive experiments demonstrate that SuperMeshNet requires 90% less HR data to achieve even lower root mean square error (RMSE) than that of the fully supervised benchmark without the inductive biases. The source code and datasets are available at https://anonymous.4open.science/r/SuperMeshNet/README.md.

Deep Learning · Attention Mechanisms

Takaki Yamamoto, Chihiro Noguchi, Toshihiro Tanizawa

Spatial understanding remains a key challenge in vision-language models. Yet it is still unclear whether such understanding is truly acquired, and if so, through what mechanisms. We present a controllable 1D image–text testbed to probe how left–right relational understanding emerges in Transformer-based vision and text encoders trained with a CLIP-style contrastive objective. We train lightweight Transformer-based vision and text encoders end-to-end on paired descriptions of one- and two-object scenes and evaluate generalization to unseen object pairs while systematically varying label and layout diversity. We find that contrastive training learns left–right relations and that label diversity, more than layout diversity, is the primary driver of generalization in this setting. To gain the mechanistic understanding, we perform an attention decomposition and show that interactions between positional and token embeddings induce a horizontal attention gradient that breaks left–right symmetry in the encoders; ablating this contribution substantially reduces left–right discrimination. Our results provide a mechanistic insight of when and how CLIP-style models acquire relational competence.

Applications · Health / Medicine

Bartlomiej Sobieski, Jakub Grzywaczewski, Karol Dobiczek, Mateusz Wójcik, Tomasz Bartczak, Szatkowski Patryk, Przemysław Bombiński, Matthew Tivnan, Przemysław Biecek

Lung cancer remains the leading cause of cancer mortality, driving the development of automated screening tools to alleviate radiologist workload. Standing at the frontier of this effort is Sybil, a deep learning model capable of predicting future risk solely from computed tomography (CT) with high precision. However, despite extensive clinical validation, current assessments rely purely on observational metrics. This correlation-based approach overlooks the model's actual reasoning mechanism, necessitating a shift to causal verification to ensure robust decision-making before clinical deployment. We propose S(H)NAP, a model-agnostic auditing framework that constructs generative interventional attributions validated by expert radiologists. By leveraging realistic 3D diffusion bridge modeling to systematically modify anatomical features, our approach isolates object-specific causal contributions to the risk score. Providing the first interventional audit of Sybil, we demonstrate that while the model often exhibits behavior akin to an expert radiologist, differentiating malignant pulmonary nodules from benign ones, it suffers from critical failure modes, including dangerous sensitivity to clinically unjustified artifacts and a distinct radial bias.

Perry Dong, Kuo-Han Hung, Alexander Swerdlow, Dorsa Sadigh, Chelsea Finn

Despite scale driving substantial recent advancements in machine learning, reinforcement learning (RL) methods still primarily use small value functions. Naively scaling value functions -- including with a transformer architecture, which is known to be highly scalable -- often results in learning instability and worse performance. In this work, we ask what prevents transformers from scaling effectively for value functions? Through empirical analysis, we identify the critical failure mode in this scaling: attention scores collapse as capacity increases. Our key insight is that we can effectively prevent this collapse and stabilize training by controlling the entropy of the attention scores, thereby enabling the use of larger models. To this end, we propose Transformer Q-Learning (TQL), a method that unlocks the scaling potential of transformers in learning value functions in RL. Our approach yields up to a 43\% improvement in performance when scaling from the smallest to the largest network sizes, while prior methods suffer from performance degradation.

Social Aspects · Safety

Dahye Kim, Jaehyun Choi, Hyun Seok Seong, Seongho Kim, Donghun Lee, Sungwon Yi, Jang-Ho Choi

While existing AI-generated image detectors report high performance, we identify that this is largely driven by a critical *prediction asymmetry*: a bias toward the real class that severely limits sensitivity to generated content, especially under standard post-processing operations such as compression and resizing. We hypothesize that this stems from the model's reliance on spurious features, distracting signals that obscure true generative artifacts. To address this, we propose DEAR (Dissect and Prune), which leverages inpainted images to identify and prune these interfering components. Specifically, we find that features strongly aligned to either inpainted or non-inpainted regions are less robust to post-processing. By measuring the alignment between channel activations and inpaint masks, DEAR removes features at both extremes, retaining only those that capture genuine generative artifacts. Experimental results demonstrate that our approach significantly enhances robustness against unseen generators and post-processing, effectively mitigating the prediction asymmetry.

Tianneng Shi, Robin Rheem, Dongwei Jiang, Francisco De La Riega, Mona Wang, Zhun Wang, Jingzhi Jiang, Alexander Cheung, Sean Tai, Jonah Cha 等

AI has the potential to transform cybersecurity by enabling systems that can autonomously detect, analyze, and remediate software vulnerabilities. However, existing cybersecurity evaluations of AI systems are limited in scale or scope, and fail to capture the end-to-end lifecycle of real-world software vulnerability discovery and remediation. To address this gap, we propose CyberCycle, a large-scale and realistic end-to-end cybersecurity benchmark that comprehensively evaluates AI agents' abilities across the full lifecycle of vulnerability discovery, PoC generation, and patch generation. CyberCycle is comprehensive and scalable, as we build an automated, agent-enhanced pipeline for transforming open-source vulnerability data into realistic evaluation environments. Currently, the benchmark consists of 615 real-world vulnerabilities across 120 different open-source projects.

Deep Learning · Large Language Models

Sher Badshah, Ali Emami, Hassan Sajjad

Large language models (LLMs) are increasingly used as judges to replace costly human preference labels in pairwise evaluation. Despite their practicality, LLM judges remain prone to miscalibration and systematic biases. This paper proposes SCOPE (Selective Conformal Optimized Pairwise Evaluation), a framework for selective pairwise judging with finite-sample statistical guarantees. Under exchangeability, SCOPE calibrates an acceptance threshold such that the error rate among non-abstained judgments is at most a user-specified level $\alpha$. To provide SCOPE with a bias-neutral uncertainty signal, we introduce Bidirectional Preference Entropy (BPE), which queries the judge under both response positions, aggregates the implied preference probabilities to enforce invariance to response order, and converts the aggregated probability into an entropy-based uncertainty score. Across MT-Bench, RewardBench, and Chatbot Arena, BPE improves uncertainty quality over standard confidence proxies, providing a stronger selection signal that enables SCOPE to consistently meet the target risk level while retaining good coverage across judge scales. In particular, at $\alpha = 0.10$, SCOPE consistently satisfies the risk bound across all benchmarks and judge scales (empirical risk $\approx 0.097$ to $0.099$), while retaining substantial coverage, reaching $0.89$ on RewardBench with Qwen-14B and $0.98$ on RewardBench with Qwen-32B. Compared to na\"ive baselines, SCOPE accepts up to $2.4\times$ more judgments on MT-Bench with Qwen-7B under the same target risk constraint, demonstrating that BPE enables reliable and high-coverage LLM-based evaluation

Maolin Wang, Xuhui Chen, ZiTing Mai, Zhiqi Li, Tianshuo Wei, Yutian Xiao, Wenlin Zhang, Wanyu Wang, Ruocheng Guo, Haoxuan Li 等

While traditional network analysis focuses on single-layer networks, real-world systems often form multilayer networks with multiple relationship types. However, existing methods typically fail to capture complex inter-layer dependencies by treating layers independently or aggregating them. To address this, we propose T-GINEE (Tensor-Based Generalized Multilayer-graph Estimating Equation), a statistical regularization framework combining tensor-based generalized estimating equations with task-specific loss to model cross-network correlations explicitly. Key innovations include: (1) CP tensor decomposition capturing structural dependencies via shared latent factors; (2) a generalized estimating equation framework modeling inter-layer correlations through working covariance matrices; and (3) a flexible link function accommodating characteristics like sparsity. Our theoretical analysis establishes consistency and asymptotic normality under mild conditions. Extensive experiments on synthetic and real-world datasets validate T-GINEE’s effectiveness for multilayer network analysis. Our code is available in the \textbf{supplementary materials} to ensure reproducibility.

Pingzhi Li, Hongxuan Li, Zirui Liu, Xingcheng Lin, Tianlong Chen

Graph neural network (GNN) potentials such as SchNet improve the accuracy and transferability of molecular dynamics (MD) simulation by learning many-body interactions, but remain slower than classical force fields due to fragmented kernels and memory-bound pipelines that underutilize GPUs. We show that a missing principle is making GNN-MD $\textit{IO-aware}$, carefully accounting for reads and writes between GPU high-bandwidth memory (HBM) and on-chip SRAM. We present $\texttt{FlashSchNet}$, an efficient and accurate IO-aware SchNet-style GNN-MD framework built on four techniques: (1) $\textit{flash radial basis}$, which fuses pairwise distance computation, Gaussian basis expansion, and cosine envelope into a single tiled pass, computing each distance once and reusing it across all basis functions; (2) $\textit{flash message passing}$, which fuses cutoff, neighbor gather, filter multiplication, and reduction to avoid materializing edge tensors in HBM; (3) $\textit{flash aggregation}$, which reformulates scatter-add via CSR segment reduce, reducing atomic writes by a factor of feature dimension and enabling contention-free accumulation in both forward and backward passes; (4) channel-wise 16-bit quantization that exploits the low per-channel dynamic range in SchNet MLP weights to further improve throughput with negligible accuracy loss. On a single NVIDIA RTX PRO 6000, $\texttt{FlashSchNet}$ achieves $\textbf{1000 ns/day}$ aggregate simulation throughput over 64 parallel replicas on coarse-grained (CG) protein containing 269 beads ($\textbf{6.5}$ $\mathbf{\times}$ faster than CGSchNet baseline with $\textbf{80\\% less}$ peak memory), surpassing widely used classical force fields ($\textit{e.g.}$, MARTINI) while retaining SchNet-level accuracy and transferability.

Reinforcement Learning · Deep RL

Mingfei Sun

Natural policy gradients improve optimization by accounting for the geometry of distribution space, but their practical use is limited by the cost of estimating and inverting the Fisher matrix. We present Randomized Advantage Transformation (RAT), a method for estimating Tikhonov-regularized natural policy gradients via direct backpropagation. By applying the Woodbury formula, we reformulate the regularized natural gradient as vanilla policy gradients with a transformed advantage. RAT computes this transformation efficiently via randomized block Kaczmarz iterations on on-policy mini-batches, avoiding explicit Fisher construction, conjugate-gradient solvers, and architecture-specific approximations. We provide convergence guarantees for RAT and demonstrate empirically that it matches or exceeds established natural-gradient methods across continuous and visual control benchmarks, while remaining simple to implement and compatible with various architectures.

Applications · Chemistry, Physics, and Earth Sciences

Jiyeon Kim, Byungju Lee, Won-Yong Shin

Unlike most static material properties widely studied in the machine learning literature, ionic transport properties are inherently dynamic, making their fast and accurate prediction from static atomic structures challenging. The current standard approach, molecular dynamics (MD) simulations, suffers from prohibitively high computational cost. Recent autoregressive learning-based MD acceleration methods requiring sequential inference remain slow and prone to error accumulation; in contrast, existing non-autoregressive material property prediction models are less accurate because they fail to exploit dynamics. Moreover, existing methods typically benefit from datasets either with or without atomic trajectories, but not both. To overcome these limitations, we propose a non-autoregressive learning framework based on modality reduction, which treats atomic trajectories as an auxiliary modality during training but does not require them at inference. This enables a predictor to learn dynamics without requiring sequential inference and to benefit from both types of datasets. As a result, our framework achieves over 200 times speedup compared to autoregressive models on the dataset with atomic trajectories while substantially reducing prediction error relative to non-autoregressive benchmarks across both types of datasets. Our code is available at https://anonymous.4open.science/r/2026.

Deep Learning · Large Language Models

Yebin Yang, Debing Zhang, Huaijin Wu, Jingtao Han, Lin Yao, Xiaohan Qin, Jingzhi Wang, Junchi Yan

LLMs have traditionally scaled along dense dimensions, where performance is coupled with near-linear increases in computational cost. While MoE decouples capacity from compute, it introduces large memory overhead and hardware efficiency challenges. To overcome these, we propose token-indexed parameters as a novel, orthogonal scaling axis that decouple model capacity from FLOPs. Specifically, we introduce ReToken and MoRT, which augment Transformer layers with modulation vectors retrieved from auxiliary embedding tables. These vectors modulate the backbone via lightweight, element-wise operations, incurring negligible FLOPs overhead. Extensive experiments on both dense and MoE backbones, spanning from 190M to 9.8B parameters, demonstrate that our approach consistently reduces validation loss and significantly improves downstream task performance (e.g., +7.3 on ARC-C, +6.3 on GSM8K). Rigorous isoFLOPs analysis further confirms that MoRT fundamentally shifts the quality–compute Pareto frontier, achieving comparable model quality with 35\% less compute relative to vanilla MoE architectures, and we validate that token-indexed parameters exhibit a predictable power-law scaling behavior. Moreover, our efficient implementation ensures that the overhead introduced by ReToken and MoRT remains marginal.

Deep Learning · Generative Models and Autoencoders

Elio Moreau, Florentin Coeurdoux, Grégoire Ferré, Eric Vanden-Eijnden

Understanding the geometry of learned distributions is fundamental to improving and interpreting diffusion models, yet systematic tools for exploring their landscape remain limited. Standard latent-space interpolations fail to respect the structure of the learned distribution, often traversing low-density regions. We introduce a framework based on the string method that computes continuous paths between samples by evolving curves under the learned score function. Operating on pretrained models without retraining, our approach interpolates between three regimes: pure generative transport, which yields continuous sample paths; gradient-dominated dynamics, which recover minimum energy paths (MEPs); and finite-temperature string dynamics, which compute principal curves---self-consistent paths that balance energy and entropy. We demonstrate that the choice of regime matters in practice. For image diffusion models, MEPs contain high-likelihood but unrealistic ``cartoon'' images, confirming prior observations that likelihood maxima appear unrealistic; principal curves instead yield realistic morphing sequences despite lower likelihood. For protein structure prediction, our method computes transition pathways between metastable conformers directly from models trained on static structures, yielding paths with physically plausible intermediates. Together, these results establish the string method as a principled tool for probing the modal structure of diffusion models---identifying modes, characterizing barriers, and mapping connectivity in complex learned distributions.

Jianqing Liang, Xinkai Wei, Zhiqiang Li

Graph Contrastive Learning (GCL) has significantly advanced self-supervised representation learning on graphs, yet its practical efficacy remains hindered by random augmentations that induce semantic distortion and rigid one-to-one sampling strategy that amplifies inter-class entanglement and intra-class dispersion. To address these limitations, we develop CL-GCL, a Comprehensive and Lightweight Graph Contrastive Learning framework. Specifically, we exploit graph coarsening to preserve structural semantics through community-level representations and manifold learning to capture local geometric relations without costly pairwise distance computations. This design naturally aligns with the neighborhood aggregation principle of Graph Convolutional Networks, enhancing structural consistency while eliminating negative sampling bias. We theoretically prove that CL-GCL approximates node-level contrastive loss under mild conditions. Extensive experiments demonstrate consistent superiority in both accuracy and efficiency over state-of-the-art GCL methods.

General Machine Learning · Sequential, Network, and Time Series Modeling

Chao Yang, Wenjie Shen, Shuang Li

We propose a non-autoregressive branching diffusion model for generating spatio-temporal point processes. Starting from a geometric principle---the Wasserstein-Fisher-Rao (WFR) gradient flow of a generalized KL divergence toward a simple reference intensity---we obtain a tractable forward noising mechanism with two interpretable components: (i) a Langevin-type \emph{drift-diffusion} step that perturbs event locations and times, and (ii) a \emph{birth-death branching} step that changes the event count via location-dependent thinning (deaths) and Poisson offspring replication (births). We learn the reverse-time dynamics using a permutation-equivariant denoiser that predicts a drift field and a net-growth field, and we train it using an entropic-regularized unbalanced optimal transport (UOT), which naturally handles count mismatch between noisy and clean samples. The resulting generator produces complete spatio-temporal event sets without autoregressive simulation or explicit intensity normalization.

Reinforcement Learning · Everything Else

Mingjie Hu, Enlu Zhou, Jianqiang Hu

This paper studies a constrained linear best arm identification problem with covariate selection in the fixed-confidence setting, where each arm is evaluated across multiple performance metrics. The mean performance of each metric depends linearly on the feature vectors of both arms and covariates. The goal is to identify the arm with the highest expected value of one targeted metric while ensuring that the means of the remaining metrics stay below specified thresholds for each covariate. We first establish an instance-dependent lower bound on the sample complexity, formulated as a multi-level optimization problem that captures both feasibility and optimality. We then prove that this bound is tight by designing an algorithm that asymptotically matches it. Since the original algorithm is computationally intensive, we develop a relaxed version of the bound through a surrogate optimization problem and derive its convex dual. Using this bound, we propose a duality-based decomposition algorithm that is computationally efficient, updating only two coordinates and performing a single gradient step per iteration. We further show that the algorithm achieves the relaxed bound in theory and demonstrates its practical effectiveness through numerical experiments.