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Applications · Chemistry, Physics, and Earth Sciences

Ryan Liu, Eric Qu, Tobias Kreiman, Samuel Blau, Aditi Krishnapriyan

Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in downstream simulations that can be missed by standard energy and force regression evaluations. Existing evaluations, such as microcanonical molecular dynamics (MD), are computationally expensive and primarily probe near-equilibrium states. To improve evaluation metrics for MLIPs, we introduce the Bond Smoothness Characterization Test (BSCT). This efficient benchmark probes the PES via controlled bond deformations and detects instabilities, including discontinuities, artificial minima, and spurious forces, both near and far from equilibrium. We show that BSCT correlates strongly with MD stability at a fraction of the cost. To demonstrate how BSCT can guide iterative model design, we use an unconstrained Transformer backbone as a testbed, showing how refinements like differentiable $k$-nearest neighbors and temperature-controlled attention systematically reduce artifacts identified by the metric, resulting in an MLIP that simultaneously achieves strong accuracy and physical soundness. Our results establish BSCT as an "in-the-loop" proxy that alerts MLIP developers to physical challenges that are not captured by current MLIP evaluations.

Applications · Chemistry, Physics, and Earth Sciences

Eric Qu, Brandon Wood, Aditi Krishnapriyan, Zachary Ulissi

Machine-learning interatomic potentials (MLIPs) have advanced rapidly, with many top models relying on strong physics-based inductive bias. However, as models scale to larger systems like biomolecules and electrolytes, they struggle to accurately capture long-range (LR) interactions, leading current approaches to rely on explicit physics-based terms or components. In this work, we propose AllScAIP, a straightforward, attention-based, and energy-conserving MLIP model that scales to O(100 million) training samples. It addresses the long-range challenge using an all-to-all node attention component that is purely data-driven. Extensive ablations reveal that in low-data/small-model regimes, inductive biases improve sample efficiency. However, as data and model size scale, these benefits diminish or even reverse, while all-to-all attention remains critical for capturing LR interactions. Our model achieves state-of-the-art energy/force accuracy on molecular systems (OMol25), while being competitive on materials (OMat24) and catalysts (OC20). Furthermore, it enables stable, long-timescale MD simulations that accurately recover experimental observables, including density and heat of vaporization predictions.

Social Aspects · Privacy

Martin Van Waerebeke, Giovanni Neglia, Kevin Scaman, Marco Lorenzi, El-Mahdi El-Mhamdi

In machine unlearning, $(\varepsilon,\delta)-$unlearning is a popular framework that provides formal guarantees on the effectiveness of the removal of a subset of training data, the \emph{forget set}, from a trained model. For strongly convex objectives, existing first-order methods achieve $(\varepsilon,\delta)-$unlearning, but they only use the forget set to calibrate injected noise, never as a direct optimization signal. In contrast, efficient empirical heuristics often exploit the forget samples (e.g., via gradient ascent) but come with no formal unlearning guarantees. We bridge this gap by presenting the Variance-Reduced Unlearning (*VRU*) algorithm. To the best of our knowledge, *VRU* is the first first-order algorithm that directly includes forget set gradients in its update rule, while provably satisfying $(\varepsilon,\delta)-$unlearning. We establish the convergence of *VRU* and show that incorporating the forget set yields strictly improved rates, *i.e.*, a better dependence on the achieved error compared to existing first-order $(\varepsilon,\delta)-$unlearning methods. Moreover, we prove that, in a low-error regime *VRU* asymptotically outperforms any first-order methods that ignores the forget set. Experiments corroborate our theory, showing consistent gains over both state-of-the-art certified unlearning methods and over empirical baselines that explicitly leverage the forget set.

General Machine Learning · Causality

Shruti Joshi, Aaron Mueller, David Klindt, Wieland Brendel, Dhanya Sridhar, Patrik Reizinger

Interpretability research on large language models (LLMs) has produced methods that align model components to high-level concepts, yet their use has been accompanied by recurring failures: findings that do not generalise, and causal language that outruns the evidence. Our position is that Pearl’s causal hierarchy formally defines what constitutes a good alignment, what data or assumptions it requires, and what inferences it supports. Specifically, observations of model behaviour support only associational claims; interventions enable cause-effect claims, but not necessarily predictions of model behaviour; counterfactuals, or predictions of behaviour on unseen examples, are often unverifiable in current studies. We show how interpretability research can benefit from causal representation learning (CRL), which provides tools for provably extracting semantic variables and their relationships from activations, and outline practical requirements for generalisable insights: robustness to distribution shifts, sensitivity to assumptions, and compositionality of interventions. Our diagnostic framework helps practitioners select appropriate methods and mitigate failures to ensure that claims match evidence and findings generalise.

Chenlong Deng, Mengjie Deng, Junjie Wu, Dun Zeng, Teng Wang, Qingsong Xie, Jiadeng Huang, Shengjie Ma, Changwang Zhang, Zhaoxiang Wang 等

Existing multimodal retrieval systems excel at semantic matching but implicitly assume that query-image relevance can be measured in isolation. This paradigm overlooks the rich dependencies inherent in realistic visual streams, where information is distributed across temporal sequences rather than confined to single snapshots. To bridge this gap, we introduce DeepImageSearch, a novel agentic paradigm that reformulates image retrieval as an autonomous exploration task. Models must plan and perform multi-step reasoning over raw visual histories to locate targets based on implicit contextual cues. We construct DISBench, a challenging benchmark built on interconnected visual data. To address the scalability challenge of creating context-dependent queries, we propose a human-model collaborative pipeline that employs vision-language models to mine latent spatiotemporal associations, effectively offloading intensive context discovery before human verification. Furthermore, we build a robust baseline using a modular agent framework equipped with fine-grained tools and a dual-memory system for long-horizon navigation. Extensive experiments demonstrate that DISBench poses significant challenges to state-of-the-art models, highlighting the necessity of incorporating agentic reasoning into next-generation retrieval systems.

Deep Learning · Foundation Models

Jiacheng Liu, Hao Liu, Xiaofeng Hou, Wei Xue, Yike Guo

As Large Language Model (LLM) ecosystems grow, routing queries to the most suitable model in a diverse pool has become a critical strategy for building efficient and high-performing AI systems. A common approach is to train a supervised router; however, this requires vast, expensive human-annotated preference data and creates models that are notoriously brittle, failing to generalize when faced with inevitable distribution shifts in user queries. Consequently, developing robust, unsupervised routing methods that adapt without retraining is a crucial research frontier. This challenge is severely amplified by Large Reasoning Models (LRMs), which introduce a dual problem for any label-free method: their outputs have a causal “thinking”→“answer” structure that must be modeled, and a structural imbalance where long reasoning text can dominate the final answer signal. We introduce ReasoningRouter, a novel framework that resolves these issues with a length-balanced embedding strategy and a probabilistic model capturing the thinking-to-answer dependency. Our key theoretical advance, the Causal Triangulation Property, enables the label-free estimation of component qualities and their causal link. Beyond competitive routing accuracy, ReasoningRouter offers unprecedented insights into model behavior, enabling separate quality assessment of reasoning and answer components while maintaining computational efficiency. The code is provided in the supplementary materials.

Pooja Kulkarni, Parnian Shahkar, Ruta Mehta

High-quality data is a key input to modern machine learning models, leading to the emergence of platforms that facilitate the buying and selling of data. A central challenge in these platforms is how the data is priced to balance the interests of both buyers and sellers. Traditional market equilibrium notions, where demand meets supply are commonly used to price goods but do not extend naturally to data due to its non-rivalrous nature, whereby multiple buyers can simultaneously benefit from the same dataset. We therefore introduce a new notion of equilibrium for data pricing based on Nash equilibrium and study it in settings where data may be complementary or substitutable, focusing on the canonical utility models for each, namely Leontief and linear, respectively. We show that equilibrium prices fail to exist for linear utilities even with homogeneous buyers and two sellers, while establishing strong existence, efficiency, and polynomial-time computation guarantees for Leontief utilities in general markets with $n$ homogeneous buyers and $m$ sellers. We further examine the role of platform mediation and price discrimination in enabling *optimal* equilibrium outcomes efficiently. On the technical front, we develop a novel proof technique based on systematically reducing the space of candidate equilibria through the *graph-of-deviations*, which may be of independent interest.

Applications · Computer Vision

Wen Zhang, Qin Ren, Wenjing Liu, Haibin Ling, Chenyu You

Accurate nuclear instance segmentation is a pivotal task in computational pathology, supporting data-driven clinical insights and facilitating downstream translational applications. While large vision foundation models have shown promise for zero-shot biomedical segmentation, most existing approaches still depend on dense supervision and computationally expensive fine-tuning. Consequently, training-free methods present a compelling research direction, yet remain largely unexplored. In this work, we introduce SPROUT, a fully training- and annotation-free prompting framework for nuclear instance segmentation. SPROUT leverages histology-informed priors to construct slide-specific reference prototypes that mitigate domain gaps. These prototypes progressively guide feature alignment through a partial optimal transport scheme. The resulting foreground and background features are transformed into positive and negative point prompts, enabling the Segment Anything Model (SAM) to produce precise nuclear delineations without any parameter updates. Extensive experiments across multiple histopathology benchmarks demonstrate that SPROUT achieves competitive performance without supervision or retraining, establishing a novel paradigm for scalable, training-free nuclear instance segmentation in pathology.

Deep Learning · Large Language Models

Qi Cao, Shuhao Zhang, Ruizhe Zhou, Ruiyi Zhang, Peijia Qin, Pengtao Xie

Model routing chooses which language model to use for each query. By sending easy queries to cheaper models and hard queries to stronger ones, it can significantly reduce inference cost while maintaining high accuracy. However, most existing routers treat this as a fixed choice among a small set of models, which makes them hard to adapt to new models or changing budget constraints. In this paper, we propose SCOPE (Scalable and Controllable Outcome Performance Estimator), a routing framework that goes beyond model selection by predicting their cost and performance. Trained with reinforcement learning, SCOPE makes reasoning-based predictions by retrieving how models behave on similar problems, rather than relying on fixed model names, enabling it to work with new, unseen models. Moreover, by explicitly predicting how accurate and how expensive a model will be, it turns routing into a dynamic decision problem, allowing users to easily control the trade-off between accuracy and cost. Experiments show that SCOPE is more than just a cost-saving tool. It flexibly adapts to user needs: it can boost accuracy by up to **25.7\%** when performance is the priority, or cut costs by up to **95.1\%** when efficiency matters most.

Applications · Computer Vision

Mingyu Kang, Yuna Jeong, Junhyeong Park, Hyein Seo, Yong Suk Choi

Large Vision–Language Models (LVLMs) have shown outstanding performance across various multimodal tasks, but they still suffer from hallucinations, where they generate incorrect information by relying on language priors without visual grounding. To alleviate this issue, prior work has explored contrastive decoding approaches that compare the output of an original LVLM with that of a contrast branch. However, existing methods typically generate contrast logits through preprocessing of the input image. Such input-level perturbations fail to sufficiently reflect the model’s internal degree of visual reliance during the decoding process. To address this limitation, we propose Dynamic Entropy-Guided Attention Perturbation (DEGAP) for contrastive decoding in LVLMs. DEGAP performs contrastive decoding by directly perturbing visual attention and leveraging the resulting logits, without requiring any additional image preprocessing. To this end, we analyze the layer-wise effects of visual attention perturbations and, based on these observations, dynamically select the layers at which attention perturbation is applied according to the model’s confidence. Experimental results on seven benchmarks demonstrate that DEGAP effectively mitigates various types of hallucinations and consistently outperforms state-of-the-art methods in general VQA performance.

Applications · Computer Vision

Zanwu Liu, Chao Yuan, Bo Li, Xiaowei Zhang, Guanglin Niu

Cross-resolution person re-identification (CR-ReID) remains challenging in practical surveillance, where camera quality and capture distance lead to substantial resolution gaps between low-resolution (LR) queries and high-resolution (HR) gallery images. Prior approaches commonly rely on super-resolution (SR) or resolution-invariant representation learning, which often increases system complexity and may not directly address the feature mismatch induced by resolution degradation. In this work, we report a new empirical finding: after averaging out identity-specific variation, the HR--LR feature discrepancy produced by standard ReID backbones exhibits a consistent, resolution-related semantic direction in the embedding space. We further support this observation with statistical analyses based on Canonical Correlation Analysis (CCA) and Pearson correlation analysis. Motivated by this finding, we propose Vector Panning Feature Alignment (VPFA), a lightweight post-hoc module that learns to pan LR features along the learned resolution direction to obtain pseudo-HR representations. VPFA operates after feature extraction and can be integrated into existing ReID systems with negligible overhead. Extensive experiments on multiple CR-ReID benchmarks show that VPFA achieves state-of-the-art performance while improving efficiency compared to SR-based or jointly trained alternatives.

Theory · Probabilistic Methods

Guangyi Zhang, Yunlong Cai, Guanding Yu, Osvaldo Simeone

We study the problem of monitoring model performance in dynamic environments where labeled data are limited. To this end, we propose prediction-powered risk monitoring (PPRM), a semi-supervised risk-monitoring approach based on prediction-powered inference (PPI). PPRM constructs anytime-valid lower bounds on the running risk by combining synthetic labels with a small set of true labels. Harmful shifts are detected via a threshold-based comparison with an upper bound on the nominal risk, satisfying assumption-free finite-sample guarantees in the probability of false alarm. We demonstrate the effectiveness of PPRM through extensive experiments on image classification, large language model (LLM), and telecommunications monitoring tasks.

Applications · Computer Vision

Ziyi Wang, Peiming Li, Xinshun Wang, Yang Tang, Kai-Kuang Ma, Mengyuan Liu

Multimodal large language models (MLLMs) exhibit strong visual-language reasoning, yet remain confined to their native modalities and cannot directly process structured, non-visual data such as human skeletons. Existing methods either compress skeleton dynamics into lossy feature vectors for text alignment, or quantize motion into discrete tokens that generalize poorly across heterogeneous skeleton formats. We present SkeletonLLM, which achieves universal skeleton understanding by translating arbitrary skeleton sequences into the MLLM's native visual modality. At its core is DrAction, a differentiable, format-agnostic renderer that converts skeletal kinematics into compact image sequences. Because the pipeline is end-to-end differentiable, MLLM gradients can directly guide the rendering to produce task-informative visual tokens. To further enhance reasoning capabilities, we introduce a cooperative training strategy: Causal Reasoning Distillation transfers structured, step-by-step reasoning from a teacher model, while Discriminative Finetuning sharpens decision boundaries between confusable actions. SkeletonLLM demonstrates strong generalization on diverse tasks including recognition, captioning, reasoning, and cross-format transfer---suggesting a viable path for applying MLLMs to non-native modalities. Code is available in the Supplementary Material.

Applications · Computer Vision

Zunxu Liu, Aiqiu Wu, Zhaofan Qiu, Yingwei Pan, Ting Yao, Tao Mei

We present DMSampler, a framework that accelerates diffusion reinforcement learning by using fast distillation models as its training-time sampling engine. It overcomes the key bottleneck of sampling from the policy model—typically requiring around 50 denoising steps—by employing a co-evolving distilled sampler that needs only 4–8 steps, yielding an order-of-magnitude speedup. This approach inherently offers several advantages: it drastically reduces sampling steps, operates without classifier-free guidance to prevent potential optimization bias, and often yields superior sample quality due to more deterministic denoising trajectories. The core of DMSampler is a dual iterative training scheme, where the policy model and the distillation sampler are alternately optimized to convergence. This scheme is enhanced by two key innovations: hybrid distillation sampling, which blends outputs from both models to ensure training stability, and reward-aware distillation, which explicitly preserves high-reward capabilities during knowledge transfer. Extensive experiments on text-to-image and text-to-video generation demonstrate that DMSampler produces a final policy model which achieves state-of-the-art performance—significantly boosting textual accuracy on OCR-specific benchmarks and outperforming existing diffusion RL methods on comprehensive GenEval and VBench benchmarks.

Deep Learning · Large Language Models

Harman Singh, Xiuyu Li, Kusha Sareen, Monishwaran Maheswaran, Sijun Tan, Xiaoxia (Shirley) Wu, Junxiong Wang, Alpay Ariyak, Qingyang Wu, Samir Khaki 等

Test-time scaling for complex reasoning tasks shows that leveraging inference-time compute, for example by independently sampling and aggregating multiple solutions, results in significantly better task outcomes. However, a critical bottleneck is _verification_: sampling is only effective if correct solutions can be reliably identified among candidates. While existing approaches typically evaluate candidates independently via scalar scoring, we demonstrate that models are substantially stronger at **pairwise self-verification**. Leveraging this insight, we introduce **V1**, a framework that unifies generation and verification through efficient pairwise ranking. V1 comprises two components: **V1-Infer**, an uncertainty-guided algorithm using a tournament-based ranking that dynamically allocates self-verification compute to candidate pairs whose relative correctness is most uncertain; and **V1-PairRL**, an RL framework that **jointly trains** a single model as both generator and pairwise self-verifier, ensuring the verifier adapts to the generator's evolving distribution. On code generation (LiveCodeBench, CodeContests) and math reasoning (AIME, HMMT) benchmarks, V1-Infer improves Pass@1 by up to 10\% over pointwise verification and outperforms recent test-time scaling methods while being significantly more efficient. Furthermore, V1-PairRL achieves 7-9\% test-time scaling gains over standard RL and pointwise joint training, and improves base Pass@1 by up to 8.7\% over standard RL.

Theory · Learning Theory

Jihun Kim, Yuchen Fang, Javad Lavaei

This paper is concerned with learning the input-output mapping of general nonlinear dynamical systems. While the existing literature focuses on Gaussian inputs and benign disturbances, we significantly broaden the scope of admissible control inputs and allow correlated, nonzero-mean, adversarial disturbances. With our reformulation as a linear combination of basis functions, we prove that the $\ell_2$-norm estimator overcomes the challenges posed by an adversary with access to the full information history, provided that the attack times are sparse, *i.e.*, the probability that the system is under adversarial attack at a given time is smaller than a certain threshold. We provide an estimation error bound that decays with the input memory length and prove its optimality by constructing a problem instance that suffers from the same bound under probabilistic adversarial attacks. Our work provides a sharp input-output analysis for a generic nonlinear and partially observed system under significantly generalized assumptions compared to existing works.

Xilin Xia, Xialiang Tong, Jie Wang, Chi Ma, Shengxue Li, 白 寅岐, Yuhang Jiang, Xing Li, Jianye Hao, Mingxuan Yuan 等

Research on continual learning for LLMs seeks to acquire new skills without catastrophic forgetting of established prior knowledge. However, domain-specific fine-tuning still triggers severe, long-tailed forgetting issues even under narrow updates, particularly when the pre-training data is inaccessible. To tackle this challenge, we propose **ALER**, a data-free continual learning framework that adversarially searches for a small set of latent prompt embeddings to maximize logit divergence from a frozen reference model, proactively exposing high-risk forgetting modes at each step. It then performs online distillation from the frozen reference using the discovered embeddings to retain prior behaviors while preserving target-domain adaptation. We provide theoretical guarantees on the efficiency of our targeted repair, and extensive experiments demonstrate consistent improvements in the retention–adaptation frontier over representative baselines across $2$ domain-specific fine-tuning datasets and $6$ general-purpose benchmarks, suggesting a more proactive approach for LLM continual learning.

General Machine Learning · Data

Pengtao Xie, Li Zhang, Ruiyi Zhang

The reliance of machine learning (ML) models on large-scale, high-quality labeled training data incurs significant challenges in specialized domains where such data is expensive and difficult to obtain. A promising solution is the automatic creation of synthetic training data. However, current approaches — including data generation, automated annotation, and domain adaptation — often fail to explicitly use downstream model performance to guide the creation and refinement of synthetic training data. This position paper argues that multi-level optimization (MLO) is essential for producing high-fidelity synthetic data by enabling joint optimization of data generation, annotation, adaptation, and selection, all informed by downstream model performance. We advocate for MLO as a unified framework to address three critical challenges: (1) improving data generation by aligning synthetic data with model needs, particularly targeting class-specific deficiencies and worst-case robustness; (2) enhancing automated annotation through sequential verification and the use of large language models for more accurate labeling; and (3) enabling example-specific adaptation and selection to maximize data utility while preventing excessive over-adaptation. By facilitating end-to-end coordination across multiple learning stages, MLO offers a potential paradigm shift in synthetic data creation for data-scarce domains.

Deep Learning · Large Language Models

Shijun Li, Hilaf Hasson, Joydeep Ghosh

Agents powered by advanced large language models (LLMs) have demonstrated impressive capabilities across diverse complex applications. Recently, Multi-Agent Systems (MAS), wherein multiple agents collaborate and communicate with each other, have exhibited enhanced capabilities in complex tasks, such as high-quality code generation and arithmetic reasoning. However, the development of such systems often relies on handcrafted methods, and the literature on systematic design and optimization of LLM-based MAS remains limited. In this work, we introduce OMAC, a general framework designed for holistic optimization of LLM-based MAS. Specifically, we identify five key optimization dimensions for MAS, encompassing both agent functionality and collaboration structure. Building upon these dimensions, we first propose a general algorithm, utilizing two actors termed the Semantic Initializer and the Contrastive Comparator, to optimize any single dimension. Then, we present an algorithm for joint optimization across multiple dimensions. Extensive experiments demonstrate the superior performance of OMAC on diverse tasks against recent approaches. Codes are available at: https://anonymous.4open.science/r/OMAC-Sub-3FF8.

Deep Learning · Attention Mechanisms

Djohan Bonnet, Jamie Lohoff, Jan Finkbeiner, Elidona Shiqerukaj, Emre Neftci

In-Context Learning (ICL) in transformers acts as an online associative memory and is believed to underpin their high performance on complex sequence processing tasks. However, in gated linear attention models, this memory has a fixed capacity and is prone to interference, especially for long sequences. We propose Palimpsa, a self-attention model that views ICL as a continual learning problem that must address a stability-plasticity dilemma. Palimpsa uses Bayesian metaplasticity, where the plasticity of each attention state is tied to an importance state grounded by a prior distribution that captures accumulated knowledge. We demonstrate that various gated linear attention models emerge as specific architecture choices and posterior approximations, and that Mamba2 is a special case of Palimpsa where forgetting dominates. This theoretical link enables the transformation of any non-metaplastic model into a metaplastic one, significantly expanding its memory capacity. Our experiments show that Palimpsa consistently outperforms baselines on the Multi-Query Associative Recall (MQAR) benchmark and on Commonsense Reasoning tasks.