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Data-centric AI · Data-centric AI methods and tools

Dilxat Muhtar, Enzhuo Zhang, Zhenshi Li, Feng Gu, Yanglangxing He, Pengfeng Xiao, Xueliang Zhang

Vision-Language Models (VLMs) have demonstrated great potential in interpreting remote sensing (RS) images through language-guided semantic. However, the effectiveness of these VLMs critically depends on high-quality image-text training data that captures rich semantic relationships between visual content and language descriptions. Unlike natural images, RS lacks large-scale interleaved image-text pairs from web data, making data collection challenging. While current approaches rely primarily on rule-based methods or flagship VLMs for data synthesis, a systematic framework for automated quality assessment of such synthetically generated RS vision-language data is notably absent. To fill this gap, we propose a novel score model trained on large-scale RS vision-language preference data for automated quality assessment. Our empirical results demonstrate that fine-tuning CLIP or advanced VLMs (e.g., Qwen2-VL) with the top 30% of data ranked by our score model achieves superior accuracy compared to both full-data fine-tuning and CLIP-score-based ranking approaches. Furthermore, we demonstrate applications of our scoring model for reinforcement learning (RL) training and best-of-N (BoN) test-time scaling, enabling significant improvements in VLM performance for RS tasks. Our code, model, and dataset are publicly available.

Reinforcement Learning · Everything Else

Ali Shehper, Anibal Medina-Mardones, Lucas Fagan, Bartłomiej Lewandowski, Angus Gruen, Yang Qiu, Piotr Kucharski, Zhenghan Wang, Sergei Gukov

Using a long-standing conjecture from combinatorial group theory, we explore, from multiple perspectives, the challenges of finding rare instances carrying disproportionately high rewards. Based on lessons learned in the context defined by the Andrews--Curtis conjecture, we analyze how reinforcement learning agents handle problems of varying hardness. We also address many mathematical questions as a part of our study. Notably, we demonstrate the length reducibility of all but two presentations in the Akbulut--Kirby series (1981), and resolve various potential counterexamples in the Miller--Schupp series (1991), including three infinite subfamilies.

Optimization · Neural Network Optimization

Tianyue Zhang, Lucas Maes, Alan Milligan, Alexia Jolicoeur-Martineau, Ioannis Mitliagkas, Damien Scieur, Simon Lacoste-Julien, Charles Guille-Escuret

Despite its widespread adoption, Adam's advantage over Stochastic Gradient Descent (SGD) lacks a comprehensive theoretical explanation. This paper investigates Adam's sensitivity to rotations of the parameter space. We observe that Adam's performance in training transformers degrades under random rotations of the parameter space, indicating a crucial sensitivity to the choice of basis in practice. This reveals that conventional rotation-invariant assumptions are insufficient to capture Adam's advantages theoretically. To better understand the rotation-dependent properties that benefit Adam, we also identify structured rotations that preserve or even enhance its empirical performance. We then examine the rotation-dependent assumptions in the literature and find that they fall short in explaining Adam's behavior across various rotation types. In contrast, we verify the orthogonality of the update as a promising indicator of Adam’s basis sensitivity, suggesting it may be the key quantity for developing rotation-dependent theoretical frameworks that better explain its empirical success.

Computer Vision · Vision Models & Multimodal

Xiaohan Zou, Jian Kang, George Kesidis, Lu Lin

Recent studies reveal that vision-language models (VLMs) become more susceptible to harmful requests and jailbreak attacks after integrating the vision modality, exhibiting greater vulnerability than their text-only LLM backbones. To uncover the root cause of this phenomenon, we conduct an in-depth analysis and identify a key issue: multimodal inputs introduce an modality-induced activation shift toward a “safer” direction compared to their text-only counterparts, leading VLMs to systematically overestimate the safety of harmful inputs. We refer to this issue as safety perception distortion. To mitigate such distortion, we propose Activation Shift Disentanglement and Calibration (ShiftDC), a training-free method that decomposes and calibrates the modality-induced activation shift to reduce its impact on safety. By isolating and removing the safety-relevant component, ShiftDC restores the inherent safety alignment of the LLM backbone while preserving the vision-language capabilities of VLMs. Experiments demonstrate that ShiftDC significantly enhances safety alignment without impairing model utility.

Applications · Genetics, Cell Biology, etc

Charles W J Pugh, Paulina Nuñez-Valencia, Mafalda Dias, Jonathan Frazer

Generative models trained on natural sequences are increasingly used to predict the effects of genetic variation, enabling progress in therapeutic design, disease risk prediction, and synthetic biology. In the zero-shot setting, variant impact is estimated by comparing the likelihoods of sequences, under the assumption that likelihood serves as a proxy for fitness. However, this assumption often breaks down in practice: sequence likelihood reflects not only evolutionary fitness constraints, but also phylogenetic structure and sampling biases, especially as model capacity increases. We introduce Likelihood-Fitness Bridging (LFB), a simple and general strategy that improves variant effect prediction by averaging model scores across sequences subject to similar selective pressures. Assuming an Ornstein-Uhlenbeck model of evolution, LFB can be viewed as a way to marginalize the effects of genetic drift, although its benefits appear to extend more broadly. LFB applies to existing protein and genomic language models without requiring retraining, and incurs only modest computational overhead. Evaluated on large-scale deep mutational scans and clinical benchmarks, LFB consistently improves predictive performance across model families and sizes. Notably, it reverses the performance plateau observed in larger protein language models, making the largest models the most accurate when combined with LFB. These results suggest that accounting for phylogenetic and sampling biases is essential to realizing the full potential of large sequence models in variant effect prediction.

Deep Learning · Theory

Bogdan Chornomaz, Yonatan Koren, Shay Moran, Tom Waknine

We study the problem of learning in the presence of an adversary that can corrupt an $\eta$ fraction of the training examples with the goal of causing failure on a specific test point. In the realizable setting, prior work established that the optimal error under such instance-targeted poisoning attacks scales as $\Theta(d\eta)$, where $d$ is the VC dimension of the hypothesis class [Hanneke, Karbasi, Mahmoody, Mehalel, and Moran (NeurIPS 2022)]. In this work, we resolve the corresponding question in the agnostic setting. We show that the optimal excess error is $\widetilde\Theta(\sqrt{d\eta})$, answering one of the main open problems left by Hanneke et al. To achieve this rate, it is necessary to use randomized learners: Hanneke et al.\ showed that deterministic learners can be forced to suffer error close to $1$ even under small amounts of poisoning. Perhaps surprisingly, our upper bound remains valid even when the learner’s random bits are fully visible to the adversary. In the other direction, our lower bound is stronger than standard PAC-style bounds: instead of tailoring a hard distribution separately for each sample size, we exhibit a single fixed distribution under which the adversary can enforce an excess error of $\Omega(\sqrt{d\eta})$ infinitely often.

Yiyou Sun, Yu Gai, Lijie Chen, Abhilasha Ravichander, Yejin Choi, Nouha Dziri, Dawn Song

Large language models (LLMs) frequently generate hallucinations—content that deviates from factually inaccurate or deviates from provided context—posing challenges for diagnosis. However, diagnosing the causes of hallucination is challenging due to the complex interplay of underlying causes. This paper introduces a framework to systematically understand the sources of hallucination behavior in large language models. Our key insight is that hallucinations arise when more frequent but non-factual associations outweigh faithful ones. Through theoretical and empirical analyses, we demonstrate that decoder-only transformers effectively function as subsequence embedding models, with the fully-connected layers encoding input-output associations. We propose a tracing algorithm that identifies causal subsequences by analyzing hallucination probabilities across randomized input contexts. Experiments show our method outperforms standard attribution techniques in identifying hallucination causes and is supported by evidence from the model’s training corpus. This work provides a unified perspective on hallucinations and a robust framework for their cause and analysis.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Jiayuan Ye, Vitaly Feldman, Kunal Talwar

We study the fundamental problem of estimating an unknown discrete distribution $p$ over $d$ symbols, given $n$ i.i.d. samples from the distribution. We are interested in minimizing the KL divergence between the true distribution and the algorithm's estimate. We first construct minimax optimal private estimators. Minimax optimality however fails to shed light on an algorithm's performance on individual (non-worst-case) instances $p$ and simple minimax-optimal DP estimators can have poor empirical performance on real distributions. We then study this problem from an instance-optimality viewpoint, where the algorithm's error on $p$ is compared to the minimum achievable estimation error over a small local neighborhood of $p$. Under natural notions of local neighborhood, we propose algorithms that achieve instance-optimality up to constant factors, with and without a differential privacy constraint. Our upper bounds rely on (private) variants of the Good-Turing estimator. Our lower bounds use additive local neighborhoods that more precisely captures the hardness of distribution estimation in KL divergence, compared to ones considered in prior works.

Social Aspects · Accountability, Transparency and Interpretability

Max Moebus, Björn Braun, Christian Holz

Explaining black-box models for time series data is critical for the wide-scale adoption of deep learning techniques across domains such as healthcare. Recently, explainability methods for deep time series models have seen significant progress by adopting saliency methods that perturb masked segments of time series to uncover their importance towards the prediction of black-box models. Thus far, such methods have been largely restricted to regular time series. Irregular time series, however, sampled at irregular time intervals and potentially with missing values, are the dominant form of time series in various critical domains (e.g., hospital records). In this paper, we conduct the first evaluation of saliency methods for the interpretation of irregular time series models. We first translate techniques for regular time series into the continuous time realm of irregular time series and show under which circumstances such techniques are still applicable. However, existing perturbation techniques neglect the timing and structure of observed data, e.g., informative missingness when data is not missing at random. Thus, we propose Contimask, a simple framework to also apply non-differentiable perturbations, such as simulating that parts of the data had not been observed using NeuroEvolution. Doing so, we successfully detect how structural differences in the data can bias irregular time series models on a real-world sepsis prediction task where 90% of the data is missing. Source code is available on GitHub.

Theory · Game Theory

Linjian Meng, Tianpei Yang, Youzhi Zhang, Zhenxing Ge, Shangdong Yang, Tianyu Ding, Wenbin Li, Bo An, Yang Gao

To establish last-iterate convergence for Counterfactual Regret Minimization (CFR) algorithms in learning a Nash equilibrium (NE) of extensive-form games (EFGs), recent studies reformulate learning an NE of the original EFG as learning the NEs of a sequence of (perturbed) regularized EFGs. Hence, proving last-iterate convergence in solving the original EFG reduces to proving last-iterate convergence in solving (perturbed) regularized EFGs. However, these studies only establish last-iterate convergence for Online Mirror Descent (OMD)-based CFR algorithms instead of Regret Matching (RM)-based CFR algorithms in solving perturbed regularized EFGs, resulting in a poor empirical convergence rate, as RM-based CFR algorithms typically outperform OMD-based CFR algorithms. In addition, as solving multiple perturbed regularized EFGs is required, fine-tuning across multiple perturbed regularized EFGs is infeasible, making parameter-free algorithms highly desirable. This paper show that CFR$^+$, a classical parameter-free RM-based CFR algorithm, achieves last-iterate convergence in learning an NE of perturbed regularized EFGs. This is the first parameter-free last-iterate convergence for RM-based CFR algorithms in perturbed regularized EFGs. Leveraging CFR$^+$ to solve perturbed regularized EFGs, we get Reward Transformation CFR$^+$ (RTCFR$^+$). Importantly, we extend prior work on the parameter-free property of CFR$^+$, enhancing its stability, which is vital for the empirical convergence of RTCFR$^+$. Experiments show that RTCFR$^+$ exhibits a significantly faster empirical convergence rate than existing algorithms that achieve theoretical last-iterate convergence. Interestingly, RTCFR$^+$ show performance no worse than average-iterate convergence CFR algorithms. It is the first last-iterate convergence algorithm to achieve such performance. Our code is available at https://github.com/menglinjian/NeurIPS-2025-RTCFR.

Deep Learning · Generative Models and Autoencoders

Riccardo De Santi, Marin Vlastelica, Ya-Ping Hsieh, Zebang Shen, Niao He, Andreas Krause

Adapting large-scale foundational flow and diffusion generative models to optimize task-specific objectives while preserving prior information is crucial for real-world applications such as molecular design, protein docking, and creative image generation. Existing principled fine-tuning methods aim to maximize the expected reward of generated samples, while retaining knowledge from the pre-trained model via KL-divergence regularization. In this work, we tackle the significantly more general problem of optimizing general utilities beyond average rewards, including risk-averse and novelty-seeking reward maximization, diversity measures for exploration, and experiment design objectives among others. Likewise, we consider more general ways to preserve prior information beyond KL-divergence, such as optimal transport distances and Rényi divergences. To this end, we introduce Flow Density Control (FDC), a simple algorithm that reduces this complex problem to a specific sequence of simpler fine-tuning tasks, each solvable via scalable established methods. We derive convergence guarantees for the proposed scheme under realistic assumptions by leveraging recent understanding of mirror flows. Finally, we validate our method on illustrative settings, text-to-image, and molecular design tasks, showing that it can steer pre-trained generative models to optimize objectives and solve practically relevant tasks beyond the reach of current fine-tuning schemes.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Jinseong Park, Yujin Choi, Jaewook Lee

With the increasing need to safeguard data privacy in machine learning models, differential privacy (DP) is one of the major frameworks to build privacy-preserving models. Support Vector Machines (SVMs) are widely used traditional machine learning models due to their robust margin guarantees and strong empirical performance in binary classification. However, applying DP to multi-class SVMs is inadequate, as the standard one-versus-rest (OvR) and one-versus-one (OvO) approaches repeatedly query each data sample when building multiple binary classifiers, thus consuming the privacy budget proportionally to the number of classes. To overcome this limitation, we explore all-in-one SVM approaches for DP, which access each data sample only once to construct multi-class SVM boundaries with margin maximization properties. We propose a novel differentially Private Multi-class SVM (PMSVM) with weight and gradient perturbation methods, providing rigorous sensitivity and convergence analyses to ensure DP in all-in-one SVMs. Empirical results demonstrate that our approach surpasses existing DP-SVM methods in multi-class scenarios.

Reinforcement Learning · Multi-agent

Lorenzo Magnino, Kai Shao, Zida Wu, Jiacheng Shen, Mathieu Lauriere

Mean field games (MFGs) have emerged as a powerful framework for modeling interactions in large-scale multi-agent systems. Despite recent advancements in reinforcement learning (RL) for MFGs, existing methods are typically limited to finite spaces or stationary models, hindering their applicability to real-world problems. This paper introduces a novel deep reinforcement learning (DRL) algorithm specifically designed for non-stationary continuous MFGs. The proposed approach builds upon a Fictitious Play (FP) methodology, leveraging DRL for best-response computation and supervised learning for average policy representation. Furthermore, it learns a representation of the time-dependent population distribution using a Conditional Normalizing Flow. To validate the effectiveness of our method, we evaluate it on three different examples of increasing complexity. By addressing critical limitations in scalability and density approximation, this work represents a significant advancement in applying DRL techniques to complex MFG problems, bringing the field closer to real-world multi-agent systems.

General Machine Learning · Causality

Matteo Ceriscioli, Karthika Mohan

In this work, we prove that agents capable of adapting to distribution shifts must have learned the causal model of their environment even in the presence of mediation. This term describes situations where an agent's actions affect its environment, a dynamic common to most real-world settings. For example, a robot in an industrial plant might interact with tools, move through space, and transform products to complete its task. We introduce an algorithm for eliciting causal knowledge from robust agents using optimal policy oracles, with the flexibility to incorporate prior causal knowledge. We further demonstrate its effectiveness in mediated single-agent scenarios and multi-agent environments. We identify conditions under which the presence of a single robust agent is sufficient to recover the full causal model and derive optimal policies for other agents in the same environment. Finally, we show how to apply these results to sequential decision-making tasks modeled as Partially Observable Markov Decision Processes (POMDPs).

Deep Learning · Theory

Yujun Kim, Chaewon Moon, Chulhee Yun

We study the parameter complexity of robust memorization for ReLU networks: the number of parameters required to interpolate any dataset with $\epsilon$-separation between differently labeled points, while ensuring predictions remain consistent within a $\mu$-ball around each training example. We establish upper and lower bounds on the parameter count as a function of the robustness ratio $\rho = \mu / \epsilon$. Unlike prior work, we provide a fine-grained analysis across the entire range $\rho \in (0,1)$ and obtain tighter upper and lower bounds that improve upon existing results. Our findings reveal that the parameter complexity of robust memorization matches that of non-robust memorization when $\rho$ is small, but grows with increasing $\rho$. As a special case, when the input dimension is comparable to or exceeds the dataset size, our bounds become tight (up to logarithmic factors) across the entire range of $\rho$.

Applications

Yikuan Hu, Jifeng Zhu, Lanrui Tang, Chen Huang

Knowledge graphs (KGs), with their structured representation capabilities, offer promising avenue for enhancing Retrieval Augmented Generation (RAG) systems, leading to the development of KG-RAG systems. Nevertheless, existing methods often struggle to achieve effective synergy between system effectiveness and cost efficiency, leading to neither unsatisfying performance nor excessive LLM prompt tokens and inference time. To this end, this paper proposes REMINDRAG, which employs an LLM-guided graph traversal featuring node exploration, node exploitation, and, most notably, memory replay, to improve both system effectiveness and cost efficiency. Specifically, REMINDRAG memorizes traversal experience within KG edge embeddings, mirroring the way LLMs "memorize" world knowledge within their parameters, but in a train-free manner. We theoretically and experimentally confirm the effectiveness of REMINDRAG, demonstrating its superiority over existing baselines across various benchmark datasets and LLM backbones. Our code is available at https://github.com/kilgrims/ReMindRAG.

Applications · Everything Else

Tangwen Qian, Junhe Li, Yile Chen, Gao Cong, Zezhi Shao, Jun Zhang, Tao Sun, Fei Wang, Yongjun Xu

Spatio-temporal trajectory representation learning plays a crucial role in various urban applications such as transportation systems, urban planning, and environmental monitoring. Existing methods can be divided into single-view and multi-view approaches, with the latter offering richer representations by integrating multiple sources of spatio-temporal data. However, these methods often struggle to generalize across diverse urban scenes due to multi-city structural heterogeneity, which arises from the disparities in road networks, grid layouts, and traffic regulations across cities, and the amplified seesaw phenomenon, where optimizing for one city, view, or task can degrade performance in others. These challenges hinder the deployment of trajectory learning models across multiple cities, limiting their real-world applicability. In this work, we propose SMARTraj$^2$, a novel stable multi-city adaptive method for multi-view spatio-temporal trajectory representation learning. Specifically, we introduce a feature disentanglement module to separate domain-invariant and domain-specific features, and a personalized gating mechanism to dynamically stabilize the contributions of different views and tasks. Our approach achieves superior generalization across heterogeneous urban scenes while maintaining robust performance across multiple downstream tasks. Extensive experiments on benchmark datasets demonstrate the effectiveness of SMARTraj$^2$ in enhancing cross-city generalization and outperforming state-of-the-art methods. See our project website at \url{https://github.com/GestaltCogTeam/SMARTraj}.

Applications · Chemistry and Drug Discovery

Charlie Tan, Majdi Hassan, Leon Klein, Saifuddin Syed, Dominique Beaini, Michael Bronstein, Alexander Tong, Kirill Neklyudov

Efficient equilibrium sampling of molecular conformations remains a core challenge in computational chemistry and statistical inference. Classical approaches such as molecular dynamics or Markov chain Monte Carlo inherently lack amortization; the computational cost of sampling must be paid in-full for each system of interest. The widespread success of generative models has inspired interest into overcoming this limitation through learning sampling algorithms. Despite performing on par with conventional methods when trained on a single system, learned samplers have so far demonstrated limited ability to transfer across systems. We prove that deep learning enables the design of scalable and transferable samplers by introducing Ensemble, a 200 million parameter all-atom transferable normalizing flow trained on a corpus of peptide molecular dynamics trajectories up to 8 residues in length. Ensemble draws zero-shot uncorrelated proposal samples for arbitrary peptide systems, achieving the previously intractable transferability across sequence length, whilst retaining the efficient likelihood evaluation of normalizing flows. Through extensive empirical evaluation we demonstrate the efficacy of Ensemble as a proposal for a variety of sampling algorithms, finding a simple importance sampling-based finetuning procedure to achieve superior performance to established methods such as sequential Monte Carlo. We open-source the Ensemble codebase, model weights, and training dataset, to further stimulate research into amortized sampling methods and finetuning objectives.

Social Aspects · Trustworthy Machine Learning

Yihan Wang, Yiwei Lu, Xiao-Shan Gao, Gautam Kamath, Yaoliang Yu

Availability attacks, or unlearnable examples, are defensive techniques that allow data owners to modify their datasets in ways that prevent unauthorized machine learning models from learning effectively while maintaining the data's intended functionality. It has led to the release of popular black-box tools (e.g., APIs) for users to upload personal data and receive protected counterparts. In this work, we show that such black-box protections can be substantially compromised if a small set of unprotected in-distribution data is available. Specifically, we propose a novel threat model of protection leakage, where an adversary can (1) easily acquire (unprotected, protected) pairs by querying the black-box protections with a small unprotected dataset; and (2) train a diffusion bridge model to build a mapping between unprotected and protected data. This mapping, termed BridgePure, can effectively remove the protection from any previously unseen data within the same distribution. BridgePure demonstrates superior purification performance on classification and style mimicry tasks, exposing critical vulnerabilities in black-box data protection. We suggest that practitioners implement multi-level countermeasures to mitigate such risks.

Computer Vision · Everything Else

Mirali Purohit, Bimal Gajera, Vatsal Malaviya, Irish Mehta, Kunal Kasodekar, Jacob Adler, Steven Lu, Umaa Rebbapragada, Hannah Kerner

Foundation models have enabled rapid progress across many specialized domains by leveraging large-scale pre-training on unlabeled data, demonstrating strong generalization to a variety of downstream tasks. While such models have gained significant attention in fields like Earth Observation, their application to Mars science remains limited. A key enabler of progress in other domains has been the availability of standardized benchmarks that support systematic evaluation. In contrast, Mars science lacks such benchmarks and standardized evaluation frameworks, which have limited progress toward developing foundation models for Martian tasks. To address this gap, we introduce Mars-Bench, the first benchmark designed to systematically evaluate models across a broad range of Mars-related tasks using both orbital and surface imagery. Mars-Bench comprises 20 datasets spanning classification, segmentation, and object detection, focused on key geologic features such as craters, cones, boulders, and frost. We provide standardized, ready-to-use datasets and baseline evaluations using models pre-trained on natural images, Earth satellite data, and state-of-the-art vision-language models. Results from all analyses suggest that Mars-specific foundation models may offer advantages over general-domain counterparts, motivating further exploration of domain-adapted pre-training. Mars-Bench aims to establish a standardized foundation for developing and comparing machine learning models for Mars science. Our data, models, and code are available at: https://mars-bench.github.io/.