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Deep Learning · Robustness

Hyo Seo Kim, Gang Luo, Can Chen, Binghui Wang, Yue Duan, Ren Wang

Evolutionary algorithms for adversarial attacks leverage population-based search to discover perturbations without gradient information, but suffer from inefficient crossover operations that destroy adversarial properties through discrete interpolation. We introduce Mode Connectivity Evolutionary Attack (MoCo-EA), which replaces traditional crossover with a novel Bézier crossover operator that optimizes perturbations along a continuous Bézier curve between parent perturbations. Our key insight is that adversarial examples lie on connected manifolds where intermediate points maintain, and often enhance attack effectiveness. We demonstrate three findings: (1) Successful adversarial perturbations exhibit mode connectivity; (2) Intermediate points along optimized paths achieve higher transferability than endpoints; (3) Bézier crossover dramatically outperforms discrete genetic operations while reducing convergence time and query requirements. By exploiting the geometric structure of adversarial space through path optimization, MoCo-EA provides an efficient and reliable method. Our work challenges the traditional view of adversarial examples as isolated points and opens new directions for both attack generation and defense research.

General Machine Learning · Data

Siqi Zeng, Christopher Jung, Rui Li, Zhe Kang, Ming Li, Nima Noorshams, Zhigang Wang, Fuchun Peng, Han Zhao, Xue Feng

Improving LLM performance on downstream tasks sometimes requires leveraging auxiliary datasets during post-training. In practice, however, developers face constraints on compute, labeling, and licensing costs that preclude using all available data, necessitating principled dataset-level selection. These constraints are increasingly shaped by dataset marketplaces, where data acquisition is governed by budgets and negotiation. We study dataset valuation as a subset selection problem during LLM post-training. Our goal is to identify and weight auxiliary datasets so as to maximize target task performance given constrained budgets. We first show that commonly used gradient alignment scores provide a reasonable yet incomplete valuation signal, as they ignore redundancy among datasets. To address this, we propose a convex scalable dataset-level valuation method based on kernel mean matching (KMM) in gradient space, which jointly accounts for alignment with the target task and redundancy across auxiliary datasets. Through extensive experiments across diverse post-training settings and multilingual reasoning tasks, we show that our approach consistently outperforms existing valuation baselines, achieving stronger performance with low computational overhead. Our results position dataset valuation as a practical decision tool for post-training data selection in market-constrained large language model settings.

Sandeep Suresh Cranganore, Andrei Bodnar, Gianluca Galletti, Fabian Paischer, Johannes Brandstetter

The persistent storage requirements for high-resolution, spatiotemporally evolving fields governed by large-scale and high-dimensional partial differential equations (PDEs) have reached the petabyte-to-exabyte scale. Transient simulations modeling Navier-Stokes equations, magnetohydrodynamics, plasma physics, or binary black hole mergers generate data volumes that are prohibitive for modern high-performance computing (HPC) infrastructures. To address this bottleneck, we introduce ANTIC (Adaptive Neural Temporal in situ Compressor), an end-to-end in situ compression pipeline. ANTIC consists of an adaptive temporal selector tailored to high-dimensional physics that identifies and filters informative snapshots at simulation time, combined with a spatial neural compression module based on continual fine-tuning that learns residual updates between adjacent snapshots using neural fields. By operating in a single streaming pass, ANTIC enables a combined compression of temporal and spatial components and effectively alleviates the need for explicit on-disk storage of entire time-evolved trajectories. Experimental results demonstrate that ANTIC achieves storage reductions of approximately $\sim 400\times$ for 2D Kolmogorov flow simulations and $\sim 7000\times$ for large-scale physics simulations such as binary black hole mergers.

Kaihang Pan, Wendong Bu, Yuruo Wu, Kai Shen, Yang Wu, Yun Zhu, Zehan Wang, liyunfei, ZhaoHang, Juncheng Li 等

While recent autoregressive models have achieved text-to-image generation performance comparable to diffusion models, they significantly struggle with fine-grained semantic alignment. To rigorously evaluate this limitation, we introduce DeltaBench, a benchmark featuring paired prompts with subtle fine-grained differences, which reveals that existing models fail to achieve precise control over visual tokens. To bridge this gap, we propose FineFocus, a comprehensive framework that enhances alignment by learning from subtle differences in similar text-image pairs. Specifically, we construct FineFocus-Data, a large-scale dataset of paired samples derived from image editing tasks to capture localized semantic shifts. Furthermore, we introduce Pair-GRPO, an improved reinforcement learning algorithm that extends GRPO to paired samples. Extensive experiments demonstrate that our approach outperforms most prior prominent methods on both DeltaBench and existing benchmarks.

Social Aspects · Robustness

Jun Tan, Qing Guo, Zicheng Xu, Jinglin Li, QI Fang, Ning Gui

Counterfactual explanations (CEs) are essential for actionable recourse, yet their reliability is often compromised in low-density regions, where classifiers exhibit high variance. Unlike existing methods that rely on expensive ensemble intersections to define stability, we propose DensityFlow, a generative framework that constructs robust CEs by adhering to the high-confidence data manifold. Specifically, we model the counterfactual generation as continuous-time dynamics parameterized by Neural ODE, guided by a differentiable density score to actively avoid uncertain, low-density areas. This density score is learned via Noise Contrastive Estimation, effectively leveraging a (K+1)-way discriminator to estimate density ratios. For black-box settings, we introduce a local proxy distillation mechanism that aligns a lightweight surrogate with the target model strictly within the trajectory of CE generation, enabling efficient gradient-based optimization with minimal queries. Experiments demonstrate that DensityFlow achieves superior validity under model multiplicity while significantly reducing query costs compared to ensemble-based baselines. Our implementation is available in the anonymous repository.

Theory · Deep Learning

Giovanni Luca Marchetti, Daniel Kunin, Adele Myers, Francisco Acosta, Nina Miolane

How do neural networks trained over sequences acquire the ability to perform structured operations, such as arithmetic, geometric, and algorithmic computation? To gain insight into this question, we introduce the sequential group composition task. In this task, networks receive a sequence of elements from a finite group encoded in a real vector space and must predict their cumulative product. The task can be order-sensitive and requires a nonlinear architecture to be learned. Our analysis isolates the roles of the group structure, encoding statistics, and sequence length in shaping learning. We prove that two-layer networks learn this task one irreducible representation of the group at a time in an order determined by the Fourier statistics of the encoding. These networks can perfectly learn the task, but doing so requires a hidden width exponential in the sequence length $k$. In contrast, we show how deeper models exploit the associativity of the task to dramatically improve this scaling: recurrent neural networks compose elements sequentially in $k$ steps, while multilayer networks compose adjacent pairs in parallel in $\log k$ layers. Overall, the sequential group composition task offers a tractable window into the mechanics of deep learning.

Deep Learning · Large Language Models

Kishan Panaganti, Zhenwen Liang, Wenhao Yu, Haitao Mi, Dong Yu

Reasoning post-training with GRPO is typically built on *static uniformity*: uniform prompt sampling and a fixed number of rollouts per prompt. For heterogeneous, heavy-tailed reasoning data, this wastes compute on already-solved patterns while under-training the long tail of hard problems. We cast GRPO post-training as *two independent GDRO games* (not coupled) over *dynamic difficulty groups* defined online by pass@8: a *data adversary* that reshapes prompt sampling and a *compute adversary* that redistributes rollouts. **Prompt-GDRO** applies multiplicative-weights reweighting over bins (with an EMA-debiased difficulty score) to upweight persistently hard groups without frequency bias. **Rollout-GDRO** allocates rollouts across bins under a fixed *mean* budget via a shadow-price controller, improving gradient information efficiency on high-uncertainty groups while remaining compute-neutral. Our approach is principled and theory-driven: we provide no-regret guarantees for the Prompt-GDRO game (via an entropy-regularized GDRO surrogate) and a variance-proxy analysis that yields a square-root optimal compute allocation for Rollout-GDRO. On DAPO 14.1k with Qwen3-Base (1.7B/4B/8B), each controller improves pass@8 by 9-13\% over GRPO, and diagnostics reveal an emergent curriculum that tracks the evolving reasoning frontier.

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.