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Applications · Chemistry, Physics, and Earth Sciences

Amir Bazzi, Ramy Nemer, Alves José, Elie Hachem

Learning-based surrogates for partial differential equations have recently matched the accuracy of classical solvers while achieving orders-of-magnitude speedups, predominantly in fluid settings and structured geometries. In contrast, robust surrogates for deformable solids remain underexplored, despite the presence of nonlinear elasticity, plasticity, and transient behavior that challenge standard architectures. We introduce a multigrid graph neural network for solid mechanics that couples an *encoder-processor-decoder* backbone with a physics-informed coarsening strategy. Instead of downsampling via geometric heuristics, our method scores nodes using a residual-based measure of local physical activity and preferentially retains regions of high strain or stress concentration, allocating multiscale capacity where it is most needed. This preserves long-range interactions through hierarchical message passing while improving stability over long rollouts. We evaluate on multiple datasets covering linear, nonlinear, and transient regimes, and observe consistent gains in accuracy and rollout stability compared to standard sampling baselines. Our results highlight the importance of physics-informed coarsening for scalable surrogate modeling in solid mechanics.

Reinforcement Learning · Batch/Offline

Ziheng Wei, Rui Miao, Annie Qu

In offline Reinforcement Learning, immediate rewards in logged batch data are often unobserved due to sparse or irregular record-keeping, or censored beyond certain reward values. This issue frequently arises in practical settings, including health care and marketing. We investigate off-policy evaluation (OPE) in finite-horizon Markov decision processes when rewards are missing not at random (MNAR), which breaks ignorability and induces selection bias even after conditioning on states and actions. To address this, we formalize a reward-dependent propensity model and use future states as shadow variables to identify the full-data conditional mean reward. We further introduce a bridge function that recovers the conditional mean reward without explicitly modeling the MNAR mechanism, and estimate it via a min-max procedure to avoid double sampling. Building upon these identification results, we propose an Fitted-Q-Evaluation-style estimator that propagates the recovered rewards while allowing target policies to depend on past missingness indicators. Finally, we establish consistency and finite-sample error bounds for our OPE estimator, and show through simulations the strong performance of our method compared to existing benchmarks.

Deep Learning · Foundation Models

Shaobo Wang, Xuan Ouyang, Tianyi Xu, Yuzheng Hu, Jialin Liu, Guo Chen, Tianyu Zhang, Junhao Zheng, Kexin Yang, Xingzhang Ren 等

As high-quality public text approaches exhaustion, a phenomenon known as the Data Wall—LLM pre-training is shifting from more tokens to better tokens. However, existing methods either rely on heuristic static filters that ignore training dynamics, or use dynamic yet optimizer-agnostic criteria based on raw gradients. We propose OPUS (Optimizer-induced Projected Utility Selection), a dynamic framework that defines utility in the optimizer-induced update space. OPUS scores candidates by projecting their effective updates, shaped by modern optimizers, onto a target direction derived from a stable, in-distribution proxy. To ensure scalability, we employ Ghost technique with CountSketch for computational efficiency, and Boltzmann sampling for data diversity, incurring only 4.7% additional compute overhead. OPUS achieves remarkable results across diverse corpora, quality tiers, optimizers, and model scales. In pre-training of GPT-2 Large/XL on FineWeb and FineWeb-Edu with 30B tokens, OPUS outperforms industrial-level baselines and even full 200B-token training. Moreover, when combined with industrial-level static filters, OPUS further improves pre-training efficiency, even with lower-quality data. Furthermore, in continued pre-training of Qwen3-8B-Base on SciencePedia, OPUS achieves superior performance using only 0.5B tokens compared to full training with 3B tokens, demonstrating significant data efficiency gains in specialized domains.

Deep Learning · Generative Models and Autoencoders

Qingsong Wang, Misha Belkin, Yusu Wang

Conditioning unconditional diffusion models typically requires either retraining with conditional inputs or per-step gradient computations (e.g., classifier-based guidance), both of which incur substantial computational overhead. We present a general recipe for efficiently steering unconditional diffusion *without gradient guidance during inference*, enabling fast controllable generation. Our approach is built on two observations about diffusion model structure: **Noise Alignment**: even in early, highly corrupted stages, coarse semantic steering is possible using a lightweight, offline-computed guidance signal, avoiding any per-step or per-sample gradients. **Transferable concept vectors**: a concept direction in activation space once learned through Recursive Feature Machines (RFMs) transfers across both *timesteps* and *samples*; the same fixed steering vector learned near clean time remains effective when injected at intermediate noise levels for every generation trajectory, providing refined conditional control with efficiency. Experiments on CIFAR-10, ImageNet, and CelebA demonstrate improved accuracy/quality relative to gradient-based guidance, while achieving significant inference speedups.

Applications · Computer Vision

Shuwen Yu, Zhanxuan Hu, Yi Zhao, Yonghang Tai, Huafeng Li

Foundation models have driven rapid progress in computer vision, yet the two dominant paradigm, vision-language foundation models (VLMs) and vision-only foundation models (VFMs), remain only partially compatible. VLMs offer language-grounded semantic alignment but are often visually coarse, while VFMs learn discriminative perceptual geometry but lack semantic grounding. We propose **GPUA**, a *Geometry-Preserving Unsupervised Alignment* framework that integrates the complementary strengths of VFMs and VLMs. Inspired by cross-lingual alignment, GPUA treats VFM features as a *visual language* and learns an *orthogonal* mapping that translates the VFM space into the VLM semantic space, preserving geometry and narrowing the modality gap *without labels, backpropagation, or model parameter updates*. GPUA is task-agnostic and requires only feature-level access to pretrained models. Experiments across diverse benchmarks demonstrate improved cross-model compatibility and strong gains in downstream zero-shot recognition and segmentation with negligible overhead.

Social Aspects · Robustness

Ivri Hikri, Nir Rosenfeld

A common assumption in strategic classification is that the classifier is made public knowledge. However, it remains unclear if, and why, a system would choose to commit to full disclosure. We study a setting in which regulation requires the system to share some, but not all, of the information. This entails a learning task in which the goal is to jointly learn a classifier and the uncertainty surrounding it. Towards this, we adopt from robust mechanism design the notion of ambiguity, which in our setting permits the learner to reveal a set or range of possible classifiers, and choose one to realize. We investigate how ambiguity affects the learning task, propose efficient algorithms for computing best-responses and training, and empirically explore strategic learning and its outcomes in this novel setting and using our approach.

Probabilistic Methods · Monte Carlo and Sampling Methods

Chenyang Wang, Weizhong Wang, Yinuo Ren, Jose Blanchet, Yiping Lu

Diffusion-based generative models increasingly rely on inference-time guidance, adding a drift term or reweighting mixture of experts, to improve sample quality on task-specific objectives. However, most existing techniques require repeated score or gradient evaluations, introducing bias, high computational overhead, or both. We introduce \texttt{URGE}, Unbiased Resampling via Girsanov Estimation, a derivative-free inference-time scaling algorithm that performs path-wise importance reweighting via a Girsanov change of measure. Instead of computing gradient-based particle weights in previous work, \texttt{URGE} attaches a simple multiplicative weight to each simulated trajectory and periodically resamples. No score, no Hessian, and no PDE evaluation is required. We establish an equivalence between path-wise and particle-wise SMC: the Girsanov path weight admits a backward conditional expectation that recovers the previous particle-level weights, guaranteeing that both schemes produce the same unbiased terminal law. Empirically, \texttt{URGE} outperforms existing inference-time guidance baselines on synthetic tests and diffusion-model benchmarks, achieving better generation quality, while being significantly simpler to implement and fully gradient-free.

General Machine Learning · Unsupervised and Semi-supervised Learning

Shiyuan Li, Yixin Liu, Yu Zheng, Xiaofeng Cao, Shirui Pan, Heng Tao Shen

Tabular anomaly detection (TAD) aims to identify samples that deviate from the majority in tabular data and is critical in many real-world applications. However, existing methods follow a ``one model for one dataset (OFO)'' paradigm, which relies on dataset-specific training and thus incurs high computational cost and yields limited generalization to unseen domains. To address these limitations, we propose OFA-TAD, a generalist one-for-all (OFA) TAD framework that only requires one-time training on multiple source datasets and can generalize to unseen datasets from diverse domains on-the-fly. To realize one-for-all tabular anomaly detection, OFA-TAD extracts neighbor-distance patterns as transferable cues, and introduces multi-view neighbor-distance representations from multiple transformation-induced metric spaces to mitigate the transformation sensitivity of distance profiles. To adaptively combine multi-view distance evidence, a Mixture-of-Experts (MoE) scoring network is employed for view-specific anomaly scoring and entropy-regularized gated fusion, with a multi-strategy anomaly synthesis mechanism to support training under the one-class constraint. Extensive experiments on 34 datasets from 14 domains demonstrate that OFA-TAD achieves superior anomaly detection performance and strong cross-domain generalizability under the strict OFA setting.

Optimization · Zero-order and Black-box Optimization

Kairun Zhang, Haoyu Li, Yanjun Zhao, Yifan Sun, Huan Zhang

Zeroth-order optimizers have recently emerged as an attractive approach for fine-tuning large language models (LLMs), as they avoid backpropagation and can substantially reduce memory overhead relative to standard first-order training. However, existing zeroth-order methods rely on hand-crafted, static sampling strategies that are not adaptable to model-specific structures. To address this, we propose ZO Fine-tuner, a learning-based zeroth-order optimizer for LLMs that automatically learns efficient perturbation strategies through a compact and memory-efficient design. Motivated by the fact that a small set of base LLMs is repeatedly fine-tuned across tasks, ZO Fine-tuner supports one-time per-model training and reuse across downstream tasks with minimal overhead. Therefore, learning the optimizer once for a given LLM and reusing it across diverse downstream tasks is both feasible and highly desirable. Accordingly, ZO Fine-tuner is designed to scale learning to learn (L2L) to the foundation-model era by supporting one-time per-model training with minimal overhead. Experiments on 4 LLMs and 7 datasets show that ZO Fine-tuner outperforms prior zeroth-order baselines in 82.1\% of task-model combinations, thereby demonstrating strong performance and scalability for efficient LLM fine-tuning.

Deep Learning · Theory

Jan Bauer, Kirsten Fischer, Moritz Helias, Agostina Palmigiano

Recurrent and deep neural networks (RNNs/DNNs) are cornerstone architectures in machine learning. Remarkably, RNNs differ from DNNs only by weight sharing, as can be shown through unrolling in time. How does this structural similarity fit with the distinct functional properties these networks exhibit? To address this question, we here develop a unified mean-field theory for RNNs and DNNs in terms of representational kernels, describing fully trained networks in the feature learning ($\mu$P) regime. This theory casts training as Bayesian inference over sequences and patterns, directly revealing the functional implications induced by the RNNs' weight sharing. In DNN-typical tasks, we identify a phase transition when the learning signal overcomes the noise due to randomness in the weights: below this threshold, RNNs and DNNs behave identically; above it, only RNNs develop correlated representations across timesteps. For sequential tasks, the RNNs' weight sharing furthermore induces an inductive bias that aids generalization by interpolating unobserved time steps. Overall, our theory offers a way to connect architectural structure to functional biases.

Deep Learning · Theory

Max Guillen, Philipp Misof, Jan Gerken

Neural tangent kernels (NTKs) are a powerful tool for analyzing deep, non-linear neural networks. In the infinite-width limit, NTKs can easily be computed for most common architectures, yielding full analytic control over the training dynamics. However, at infinite width, important properties of training such as NTK evolution or feature learning are absent. Nevertheless, finite width effects can be included by computing corrections to the Gaussian statistics at infinite width. We introduce Feynman diagrams for computing finite-width corrections to NTK statistics. These dramatically simplify the necessary algebraic manipulations and enable the computation of layer-wise recursion relations for arbitrary statistics involving preactivations, NTKs and certain higher-derivative tensors (dNTK and ddNTK) required to predict the training dynamics at leading order. We demonstrate the feasibility of our framework by extending stability results for deep networks from preactivations to NTKs and proving the absence of finite-width corrections for scale-invariant nonlinearities such as ReLU on the diagonal of the Gram matrix of the NTK. We numerically implement the complete set of equations necessary to compute the first-order corrections for arbitrary inputs and demonstrate that the results follow the statistics of sampled neural networks for widths $n\gtrsim 20$.

Applications · Computer Vision

Akang Wang, Xili Deng, Zhanxuan Hu, Yi Zhao, Yonghang Tai, Huafeng Li

Vision-Language Models such as CLIP exhibit strong zero-shot recognition capability by aligning images with textual concepts, yet they often underperform on multi-label recognition where multiple objects co-exist. A key bottleneck is that the CLS token, as a single global visual representation, is insufficient to faithfully encode diverse targets with varying scales, contexts, and co-occurrence patterns. To address this limitation, we present a new multi-label image recognition framework, termed **PIAA**, which formulates prediction as ***P**atch-level **I**nference followed by **A**daptive **A**ggregation*. Specifically, we first enhance patch-wise predictions from two complementary perspectives: (i) mitigating semantic entanglement in the visual encoder to obtain more discriminative patch representations, and (ii) learning an unsupervised visual classifier to narrow the vision–language modality gap. We then introduce an adaptive aggregation module that consolidates patch-level scores into the final multi-label prediction. Notably, the entire pipeline is fully *Training-free*, requiring no gradient updates or parameter fine-tuning. Experiments show that our method achieves strong improvements with minimal extra computation, exceeding a 6\% mAP gain on the challenging NUS-WIDE benchmark over representative baselines.

General Machine Learning · Evaluation

Krishnakant Singh, Simone Schaub-Meyer, Stefan Roth

Object-centric learning (OCL) aims to learn structured scene representations that support compositional generalization and robustness to out-of-distribution (OOD) data. However, OCL models are often not evaluated regarding these goals. Instead, most prior work focuses on evaluating OCL models solely through object discovery and simple reasoning tasks, such as probing the representation via image classification. We identify two limitations in existing benchmarks: (1) They provide limited insights on the representation usefulness of OCL models, and (2) localization and representation usefulness are assessed using disjoint metrics. To address (1), we use instruction-tuned VLMs as evaluators, enabling scalable benchmarking across diverse VQA datasets to measure how well VLMs leverage OCL representations for complex reasoning tasks. To address (2), we introduce a unified evaluation task and metric that jointly assess localization (where) and representation usefulness (what), thereby eliminating inconsistencies introduced by disjoint evaluation. Finally, we include a simple multi-feature reconstruction baseline as a reference point.

Applications · Neuroscience, Cognitive Science

Haitao Wu, Qirui Zhang, Zhouheng Yao, Shangquan Sun, Qihao Zheng, Mianxin Liu, Chi Zhang, Wanli Ouyang, Chunfeng Song, Changqing Zhang 等

Modeling the bidirectional correspondence between external sensory stimuli and internal neural activity has emerged as a critical frontier in neuroscience. However, existing approaches predominantly treat brain encoding and decoding as isolated tasks, relying heavily on unimodal alignment and external priors while overlooking the brain's intrinsic nature as a multimodal integration system. To address these limitations, we propose BrainJanus, the first unified brain foundation model that integrates brain, vision, and language within a single framework. Specifically, we introduce a Unified Brain Tokenizer to quantize continuous neural dynamics into discrete tokens aligned with visual and linguistic representations in a shared Omni space. Building on this, we utilize an All-in-One autoregressive architecture that leverages next-token prediction to enable seamless any-to-any generation, which encompasses image-to-brain and text-to-brain encoding, and brain-to-image and brain-to-text decoding. Extensive experiments demonstrate that BrainJanus achieves superior performance across diverse benchmarks. Furthermore, our framework exhibits zero-shot generalization and preserves interpretable biological topography, highlighting its potential as a general-purpose brain modeling paradigm. The code and pretrained models will be released to support further research.

Deep Learning · Theory

Taesun Yeom, Taehyeok Ha, Jaeho Lee

Feature learning strength (FLS), i.e., the inverse of the effective output scaling of a model, plays a critical role in shaping the optimization dynamics of neural nets. While its impact has been extensively studied under the asymptotic regimes---both in training time and FLS---existing theory offers limited insight into how FLS affects generalization in practical settings, such as when training is stopped upon reaching a target training risk. In this work, we investigate the impact of FLS on generalization in deep networks under such practical conditions. Through empirical studies, we first uncover the emergence of an *optimal FLS*---neither too small nor too large---that yields substantial generalization gains. This finding runs counter to the prevailing intuition that stronger feature learning universally improves generalization. To explain this phenomenon, we develop a theoretical analysis of gradient flow dynamics in two-layer ReLU nets trained with logistic loss, where FLS is controlled via initialization scale. Our main theoretical result establishes the existence of an optimal FLS arising from a trade-off between two competing effects: An excessively large FLS induces an *over-alignment* phenomenon that degrades generalization, while an overly small FLS leads to *over-fitting*.

Deep Learning · Foundation Models

Hao Ma, Melis Ilayda Bal, Liang Zhang, Bingcong Li, Niao He, Melanie Zeilinger, Michael Muehlebach

Modern large language models are increasingly deployed under compute and memory constraints, making flexible control of model capacity a central challenge. While sparse and low-rank structures naturally trade off capacity and performance, existing approaches often rely on heuristic designs that ignore layer and matrix heterogeneity or require model-specific architectural modifications. We propose SALAAD, a plug-and-play framework applicable to different model architectures that induces sparse and low-rank structures during training. By formulating structured weight learning under an augmented Lagrangian framework and introducing an adaptive controller that dynamically balances the training loss and structural constraints, SALAAD preserves the stability of standard training dynamics while enabling explicit control over the evolution of effective model capacity during training. Experiments across model scales show that SALAAD substantially reduces memory consumption during deployment while achieving performance comparable to ad-hoc methods. Moreover, a single training run yields a continuous spectrum of model capacities, enabling smooth and elastic deployment across diverse memory budgets without the need for retraining.

General Machine Learning · Evaluation

Fengyuan Liu, Jay Gala, Nilaksh, Dzmitry Bahdanau, Siva Reddy, Hugo Larochelle

Evaluating the real-world capabilities of AI systems requires grounding benchmark performance in human-interpretable measures of task difficulty. Existing approaches that rely on direct human task completion time annotations are costly, noisy, and difficult to scale across benchmarks. In this work, we propose BRIDGE, a unified psychometric framework that learns the latent difficulty scale from model responses and anchors it to human task completion time. Using a two-parameter logistic Item Response Theory model, we jointly estimate latent task difficulty and model capability from model performance data across multiple benchmarks. We demonstrate that latent task difficulty varies linearly with the logarithm of human completion time, allowing human task completion time to be inferred for new benchmarks from model performance alone. Leveraging this alignment, we forecast frontier model capabilities in terms of human task length and independently reproduce METR’s exponential scaling results, with the 50% solvable task horizon doubling approximately every 6 months.

General Machine Learning · Evaluation

Yuqiao Meng, Luoxi Tang, Feiyang Yu, Xi Li, Guanhua Yan, Ping Yang, Zhaohan Xi

As cyber threats continue to grow in scale and sophistication, blue team defenders increasingly require advanced tools to proactively detect and mitigate risks. Large Language Models (LLMs) offer promising capabilities for enhancing threat analysis. However, their effectiveness in real-world blue team threat-hunting scenarios remains insufficiently explored. This paper presents CYBERTEAM, a benchmark designed to guide LLMs in blue teaming practice. CYBERTEAM constructs a standardized workflow in two stages. First, it models realistic threat-hunting workflows by capturing the dependencies among analytical tasks from threat attribution to incident response. Next, each task is addressed through a set of operational modules tailored to its specific analytical requirements. This transforms threat hunting into a structured sequence of reasoning steps, with each step grounded in a discrete operation and ordered according to task-specific dependencies. Guided by this framework, LLMs are directed to perform threat-hunting tasks through modularized steps. Overall, CYBERTEAM integrates 30 tasks and 9 operational modules to guide LLMs through standardized threat analysis. We evaluate both leading LLMs and state-of-the-art cybersecurity agents, comparing CYBERTEAM against open-ended reasoning strategies. Our results highlight the improvements enabled by standardized design, while also revealing the limitations of open-ended reasoning in real-world threat hunting.

Deep Learning · Theory

Ruichen Xu, Wenjing Yan, Angela Yingjun Zhang

Understanding reasoning in large language models is complicated by evaluations that conflate multiple reasoning types. We isolate analogical reasoning (inferring shared properties between entities based on known similarities) and analyze its emergence in transformers. We theoretically prove three key results: (1) Joint training on similarity and attribution premises enables analogical reasoning through aligned representations; (2) Sequential training succeeds only when similarity structure is learned before specific attributes, revealing a necessary curriculum; (3) Two-hop reasoning ($a \to b, b \to c \implies a \to c$) reduces to analogical reasoning with identity bridges ($b = b$), which must appear explicitly in training data. These results reveal a unified mechanism: transformers encode entities with similar properties into similar representations, enabling property transfer through feature alignment. Experiments with architectures up to 1.5B parameters validate our theory and demonstrate how representational geometry shapes inductive reasoning capabilities.

Deep Learning · Large Language Models

Weifang Zhang, Yuzhou Nie, Bowen Pang, Guangrui Ma, Shining Wu

Chunked prefill has become the dominant scheduling strategy for large language model (LLM) inference, interleaving prefill and decode operations to improve GPU utilization. However, this approach does not universally outperform exclusive batching: on bandwidth-constrained GPUs, mixed batches can intensify memory-bandwidth contention and degrade decode throughput. Through controlled experiments on H200 (4.8\~TB/s) and RTX PRO 6000 (1.8\~TB/s), we find that mixed batching begins to underperform exclusive decoding at 80\% decode ratio on H200, but at merely 20\% on the bandwidth-constrained RTX PRO 6000. We present \sys, a scheduling framework for exclusive batching that derives closed-form, asymptotically optimal phase-switching thresholds under stochastic output-length models, along with memory-safe batch sizing. Experiments on real-world workloads demonstrate that \sys achieves up to 15.3\% higher throughput than chunked prefill on bandwidth-constrained hardware while maintaining competitive latency.