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Deep Learning · Generative Models and Autoencoders

Haozheng Luo, Zhuolin Jiang, Md Zahid Hasan, Yan Chen, Soumalya Sarkar

We propose **FROST**, an attention-aware method for efficient reasoning. Unlike traditional approaches, FROST leverages attention weights to prune uncritical reasoning paths, yielding shorter and more reliable reasoning trajectories. Methodologically, we introduce the concept of *reasoning outliers* and design an attention-based mechanism to remove them. Theoretically, FROST preserves and enhances the model’s reasoning capacity while eliminating outliers at the sentence level. Empirically, we validate FROST on four benchmarks using two strong reasoning models (Phi-4-Reasoning and GPT-oss-20B), outperforming state-of-the-art methods such as TALE and ThinkLess. Notably, FROST achieves an average **69.68%** reduction in token usage and a **26.70%** improvement in accuracy over the base model. Furthermore, in evaluations of attention outlier metrics, FROST reduces the maximum infinity norm $\||\mathbf{x}\||_{\infty}$ by **15.97%** and the average kurtosis by **91.09%** compared to the base model.

General Machine Learning · Representation Learning

Yotam Norman, Ron Meir

We propose a novel unsupervised framework for Invariant Risk Minimization (IRM), extending the concept of invariance to settings where labels are unavailable. Traditional IRM methods rely on labeled data to learn representations that are robust to distributional shifts across environments. In contrast, our approach redefines invariance through feature distribution alignment, enabling robust representation learning from unlabeled data. We introduce two methods within this framework: Principal Invariant Component Analysis (PICA), a linear method that extracts invariant directions under Gaussian assumptions, and Variational Invariant Autoencoder (VIAE), a deep generative model that separates environment-invariant and environment-dependent latent factors. Our approach is based on a novel ``unsupervised'' structural causal model and supports environment-conditioned sample-generation and intervention. Empirical evaluations on synthetic dataset, modified versions of MNIST, and CelebA demonstrate the effectiveness of our methods in capturing invariant structure, preserving relevant information, and generalizing across environments without access to labels.

Theory · Learning Theory

Roy Turgeman, Tom Tirer

The data processing inequality is an information-theoretic principle stating that the information content of a signal cannot be increased by processing the observations. In particular, it suggests that there is no benefit in enhancing the signal or encoding it before addressing a classification problem. This assertion can be proven to be true for the case of the optimal Bayes classifier. However, in practice, it is common to perform "low-level" tasks before "high-level" downstream tasks despite the overwhelming capabilities of modern deep neural networks. In this paper, we aim to understand when and why low-level processing can be beneficial for classification. We present a comprehensive theoretical study of a binary classification setup, where we consider a classifier that is tightly connected to the optimal Bayes classifier and converges to it as the number of training samples increases. We prove that for any finite number of training samples, there exists a pre-classification processing that improves the classification accuracy. We also explore the effect of class separation, training set size, and class balance on the relative gain from this procedure. We support our theory with an empirical investigation of the theoretical setup. Finally, we conduct an empirical study where we investigate the effect of denoising and encoding on the performance of practical deep classifiers on benchmark datasets. Specifically, we vary the size and class distribution of the training set, and the noise level, and demonstrate trends that are consistent with our theoretical results.

Optimization · Everything Else

Jason Han, Nicholas DiBrita, Daniel Leeds, Jianqiang Li, Jason Ludmir, Tirthak Patel

Quantum machine learning (QML) holds the promise to solve classically intractable problems, but, as critical data can be fragmented across private clients, there is a need for distributed QML in a quantum federated learning (QFL) format. However, the quantum computers that different clients have access to can be error-prone and have heterogeneous error properties, requiring them to run circuits of different depths. We propose a novel solution to this QFL problem, Quorus, that utilizes a layerwise loss function for effective training of varying-depth quantum models, which allows clients to choose models for high-fidelity output based on their individual capacity. Quorus also presents various model designs based on client needs that optimize for shot budget, qubit count, midcircuit measurement, and optimization space. Our simulation and real-hardware results show the promise of Quorus: it increases the magnitude of gradients of higher depth clients and improves testing accuracy by 12.4% on average over the state-of-the-art.

Reinforcement Learning · Multi-agent

Chu-Cheng Lin, Daiyi Peng, Yifeng Lu, Ming Zhang, Eugene Ie

Reliably composing Large Language Models (LLMs) for complex, multi-step workflows remains a significant challenge. The dominant paradigm---optimizing discrete prompts in a pipeline---is notoriously brittle and struggles to enforce the formal compliance required for structured tasks. We introduce Type-Compliant Adaptation Cascades (TACs), a framework that recasts workflow adaptation as learning typed probabilistic programs. TACs treat the entire workflow, which is composed of parameter-efficiently adapted LLMs and deterministic logic, as an unnormalized joint distribution. This enables principled, gradient-based training even with latent intermediate structures. We provide theoretical justification for our tractable optimization objective, proving that the optimization bias vanishes as the model learns type compliance. Empirically, TACs significantly outperform state-of-the-art prompt-optimization baselines. Gains are particularly pronounced on structured tasks, improving FinQA from $12.0\%$ to $24.7\%$ for a Qwen 3 8B model, MGSM-SymPy from $57.1\%$ to $75.9\%$ for a Gemma 2 27B model, MGSM from $1.6\%$ to $27.3\%$, and MuSR from $36.5\%$ to $62.6\%$ for a Gemma 7B model. TACs offer a robust and theoretically grounded paradigm for developing reliable, task-compliant LLM systems.

Seul Lee, Karsten Kreis, Srimukh Veccham, Meng Liu, Danny Reidenbach, Saee Paliwal, Weili Nie, Arash Vahdat

A well-known pitfall of molecular generative models is that they are not guaranteed to generate synthesizable molecules. Existing solutions for this problem often struggle to effectively navigate exponentially large combinatorial space of synthesizable molecules and suffer from poor coverage. To address this problem, we introduce ReaSyn, an iterative generative pathway refinement framework that obtains synthesizable analogs to input molecules by projecting them onto synthesizable space. Specifically, we propose a simple synthetic pathway representation that allows for generating pathways in both bottom-up and top-down traversal of synthetic trees. We design ReaSyn so that both bottom-up and top-down pathways can be sampled with a single unified autoregressive model. ReaSyn can thus iteratively refine subtrees of generated synthetic trees in a bidirectional manner. Further, we introduce a discrete flow model that refines the generated pathway at the entire pathway level with edit operations: insertion, deletion, and substitution. The iterative refinement cycle of (1) bottom-up decoding, (2) top-down decoding, and (3) holistic editing constitutes a powerful pathway reasoning strategy, allowing the model to explore the vast space of synthesizable molecules. Experimentally, ReaSyn achieves the highest reconstruction rate and pathway diversity in synthesizable molecule reconstruction and the highest optimization performance in synthesizable goal-directed molecular optimization, and significantly outperforms previous synthesizable projection methods in synthesizable hit expansion. These results highlight ReaSyn's superior ability to navigate combinatorially-large synthesizable chemical space.

Optimization · Learning for Optimization

Hongpei Li, Hui Yuan, Han Zhang, Jianghao Lin, Dongdong Ge, Mengdi Wang, Yinyu Ye

Mixed-Integer Linear Programming (MILP) is a foundational tool for complex decision-making problems. However, the NP-hard nature of MILP presents a significant computational challenge, motivating the development of machine learning-based heuristic solutions to accelerate downstream solvers. While recent generative models have shown promise in learning powerful heuristics, they suffer from a critical limitation. That is, they model the distribution of only the integer variables and fail to capture the intricate coupling between integer and continuous variables, creating an information bottleneck and ultimately leading to suboptimal solutions. To this end, we propose Joint Continuous-Integer Flow for Mixed-Integer Linear Programming (FMIP), which is the first generative framework that models the joint distribution of both integer and continuous variables for MILP solutions. Built upon the joint modeling paradigm, a holistic guidance mechanism is designed to steer the generative trajectory, actively refining solutions toward optimality and feasibility during the inference process. Extensive experiments on eight standard MILP benchmarks demonstrate the superior performance of FMIP against existing baselines, reducing the primal gap by 41.34% on average. Moreover, we show that FMIP is fully compatible with arbitrary backbone networks and various downstream solvers, making it well-suited for a broad range of real-world MILP applications.

Deep Learning · Algorithms

Sunguk Jang, Jinwoo Jeon, Byung-Jun Lee

In long-tailed semi-supervised learning (LTSSL), pseudo-labeling often creates a vicious cycle of bias amplification. Recent methods attempt to mitigate this issue via logit adjustment (LA). However, LA-based debiasing remains inherently hierarchy-agnostic and fails to account for semantic relationships between classes. We reveal a critical yet overlooked problem of \textit{intra-super-class imbalance}, where semantically similar classes within a super-class are both highly confusable and locally imbalanced. This combination reinforces early mistakes, causing minority-class representations to be suppressed by their majority neighbors. To break this cycle, we propose Super-Class-Aware Debiasing (SCAD), a framework that performs dynamic, super-class-aware logit adjustment. SCAD leverages latent semantic structure to concentrate its corrective power on the most confusable groups, thereby resolving local imbalances. Extensive experiments demonstrate that SCAD achieves state-of-the-art performance.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Yi Liu, Alexander Levis, Ke Zhu, Shu Yang, Peter Gilbert, Larry Han

Causal inference across multiple data sources can improve the generalizability and reproducibility of scientific findings. However, for time-to-event outcomes, data integration methods remain underdeveloped, especially when populations are heterogeneous and privacy constraints prevent direct data pooling. We propose a federated learning method for estimating target site-specific causal effects in multi-source survival settings. Our approach dynamically re-weights source contributions to correct for distributional shifts, while preserving privacy. Leveraging semiparametric efficiency theory under a site-specific exchangeability assumption}, data-adaptive weighting and flexible machine learning, the method achieves double robustness, and it improves efficiency {if at least one source site provides a consistent estimate. Through simulations and two real data applications: (i) multi-site randomized trials of monoclonal antibodies for HIV-1 prevention among cisgender men and transgender persons in the United States, Brazil, Peru, and Switzerland, as well as women in sub-Saharan Africa, and (ii) an analysis of sex disparities across biomarker groups for all-cause mortality using the ``flchain'' dataset, we demonstrate the validity, efficiency gains, and practical utility of the approach. Our findings highlight the promise of federated methods for efficient, privacy-preserving causal survival analysis under distribution shift.

Social Aspects · Fairness, Equity, Justice and Safety

Jianghai Yu, Yang Zhou, Zihan Zhou, Lingjuan Lyu, Da Yan, Ruoming Jin, Dejing Dou

Large language models (LLMs) can be jailbroken to produce malicious or unethical content with embedded jailbreaking prompts. Unfortunately, current jailbreak attack techniques suffer from adaptability issues due to reliance on the fixed evaluation models and incapability problems of surviving from a wide range of defense mechanisms. In this work, we propose to model the the jailbreak attack problem as a Stackelberg multi-objective game between two LLMs engaged in a Hegelian-Dialectic-style debate enabling the automatic generation of jailbreak strategy (ADJ). In the ADJ, iterative thesis-antithesis-synthesis cycles of Hegelian dialectical reasoning are executed to guarantee that both attacker and defender can maximize their own utility while minimizing that of their opponent. We propose to map the optimization problem from the original parameter space into a Hilbert space via Haar wavelet transformation, for efficiently extracting localized and structurally significant information. In this functional space, we solve a convex multi-objective optimization problem to construct a common descent direction that better aligns with the objectives in the ADJ. In order to ensure sufficient descent for each objective in ADJ, we construct a subset of descent components and directly integrate them into the optimization objective. We theoretically validate the existence of a Pareto–Nash equilibrium achieved by our Automatic Dialectic Jailbreak method and demonstrate that our algorithm is able to converge to this Pareto–Nash equilibrium.

Computer Vision · Vision Models & Multimodal

Sajjad Ghiasvand, Mahnoosh Alizadeh, Ramtin Pedarsani

Vision-Language Models (VLMs) like CLIP have demonstrated remarkable generalization in zero- and few-shot settings, but adapting them efficiently to decentralized, heterogeneous data remains a challenge. While prompt tuning has emerged as a popular parameter-efficient approach in personalized federated learning, existing methods often sacrifice generalization in favor of personalization, struggling particularly on unseen classes or domains. In this work, we propose pFedMMA, the first personalized federated learning framework that leverages multi-modal adapters for vision-language tasks. Each adapter contains modality-specific up- and down-projection layers alongside a globally shared projection that aligns cross-modal features. Our optimization strategy allows clients to locally adapt to personalized data distributions while collaboratively training the shared projection to improve global generalization. This design is also communication-efficient, as only the shared component is exchanged during communication rounds. Through extensive experiments across eleven datasets, including domain- and label-shift scenarios, we show that pFedMMA achieves state-of-the-art trade-offs between personalization and generalization, outperforming recent federated prompt tuning methods.

Applications · Time Series

Xiaoda Wang, Kaiqiao Han, Yuhao Xu, Xiao Luo, Yizhou Sun, Wei Wang, Carl Yang

Cardiovascular disease (CVD) is a leading cause of mortality worldwide. Electrocardiograms (ECGs) are the most widely used non-invasive tool for cardiac assessment, yet large, well-annotated ECG corpora are scarce due to cost, privacy, and workflow constraints. Generating ECGs can aid mechanistic understanding of cardiac electrical activity, enable the construction of large, heterogeneous, and unbiased datasets, and facilitate privacy-preserving data sharing. Generating realistic ECG signals from clinical context is important yet underexplored. Recent work has leveraged diffusion models for text-to-ECG generation, but two challenges remain: (i) existing methods often overlook physiological simulator knowledge of cardiac activity; and (ii) they ignore broader, experience-based clinical knowledge grounded in real-world practice. To address these gaps, we propose **SE-Diff**, a physiological simulator- and experience-enhanced diffusion model for comprehensive ECG generation. SE-Diff integrates a lightweight ordinary differential equation (ODE)–based ECG simulator into the diffusion process via a beat decoder and simulator-consistent constraints, injecting mechanistic priors that promote physiologically plausible waveforms. In parallel, we design an LLM-powered, experience retrieval–augmented strategy to inject clinical knowledge, providing stronger guidance for ECG generation. Extensive experiments on real-world ECG datasets demonstrate that SE-Diff improves both signal fidelity and text–ECG semantic alignment over baselines. We further show that simulator-based and experience-based knowledge benefit downstream ECG classification.

Theory · Reinforcement Learning and Planning

Yue Kang, Mingshuo Liu, Bongsoo Yi, Jing Lyu, Zhi Zhang, Doudou Zhou, Yao Li

Generalized linear bandits have been extensively studied due to their broad applicability in real-world online decision-making problems. However, these methods typically assume that the expected reward function is known to the users, an assumption that is often unrealistic in practice. Misspecification of this link function can lead to the failure of all existing algorithms. In this work, we address this critical limitation by introducing a new problem of generalized linear bandits with unknown reward functions, also known as single index bandits. We first consider the case where the unknown reward function is monotonically increasing, and propose two novel and efficient algorithms, STOR and ESTOR, that achieve decent regrets under standard assumptions. Notably, our ESTOR can obtain the nearly optimal regret bound $\tilde{O}_T(\sqrt{T})$ in terms of the time horizon $T$. We then extend our methods to the high-dimensional sparse setting and show that the same regret rate can be attained with the sparsity index. Next, we introduce GSTOR, an algorithm that is agnostic to general reward functions, and establish regret bounds under a Gaussian design assumption. Finally, we validate the efficiency and effectiveness of our algorithms through experiments on both synthetic and real-world datasets.

General Machine Learning · Everything Else

Ruixin Guo, Xinyu Li, Hao Zhou, Yang Zhou, Ruoming Jin

Linear autoencoders (LAEs) have gained increasing popularity in recommender systems due to their simplicity and strong empirical performance. Most LAE models, including the Emphasized Denoising Linear Autoencoder (EDLAE) introduced by (Steck, 2020), use quadratic loss during training. However, the original EDLAE only provides closed-form solutions for the hyperparameter choice $b = 0$, which limits its capacity. In this work, we generalize EDLAE objective function into a Decoupled Expected Quadratic Loss (DEQL). We show that DEQL simplifies the process of deriving EDLAE solutions and reveals solutions in a broader hyperparameter range $b > 0$, which were not derived in Steck’s original paper. Additionally, we propose an efficient algorithm based on Miller’s matrix inverse theorem to ensure the computational tractability for the $b > 0$ case. Empirical results on benchmark datasets show that the $b > 0$ solutions provided by DEQL outperform the $b = 0$ EDLAE baseline, demonstrating that DEQL expands the solution space and enables the discovery of models with better testing performance.

Theory · Game Theory

Brian Zhang, Tuomas Sandholm

Since the advent of AI, games have served as progress benchmarks. Meanwhile, imperfect-information variants of chess have existed for over a century, present extreme challenges, and have been the focus of decades of AI research. Beyond calculation needed in regular chess, they require reasoning about information gathering, the opponent’s knowledge, signaling, _etc_. The most popular variant, _Fog of War (FoW) chess_ (a.k.a. _dark chess_), has been a major challenge problem in imperfect-information game solving since superhuman performance was reached in no-limit Texas hold’em poker. We present _Obscuro_, the first superhuman AI for FoW chess. It introduces advances to search in imperfect-information games, enabling strong, scalable reasoning. Experiments against the prior state-of-the-art AI and human players---including the world's best---show that _Obscuro_ is significantly stronger. FoW chess is the largest (by amount of imperfect information) turn-based zero-sum game in which superhuman performance has been achieved and the largest game in which imperfect-information search has been successfully applied.

Applications · Time Series

Roberto Neglia, Andrea Cini, Michael Bronstein, Filippo Maria Bianchi

Conformal prediction offers a powerful framework for building distribution-free prediction intervals for exchangeable data. Existing methods that extend conformal prediction to sequential data rely on fitting a relatively complex model to capture temporal dependencies. However, these methods can fail if the sample size is small and often require expensive retraining when the underlying data distribution changes. To overcome these limitations, we propose Reservoir Conformal Prediction (ResCP), a novel training-free conformal prediction method for time series. Our approach leverages the efficiency and representation learning capabilities of reservoir computing to dynamically reweight conformity scores. In particular, we compute similarity scores among reservoir states and use them to adaptively reweight the observed residuals at each step. With this approach, ResCP enables us to account for local temporal dynamics when modeling the error distribution without compromising computational scalability. We prove that, under reasonable assumptions, ResCP achieves asymptotic conditional coverage, and we empirically demonstrate its effectiveness across diverse forecasting tasks.

Kehlani Fay, Darin Djapri, Anya Zorin, James Clinton, Ali El Lahib, Hao Su, Michael Tolley, Sha Yi, Xiaolong Wang

Dexterous manipulation is limited by both control and design, without consensus as to what makes manipulators best for performing dexterous tasks. This raises a fundamental challenge: how should we design and control robot manipulators that are optimized for dexterity? We present a co-design framework that learns task-specific hand morphology and complementary dexterous control policies. The framework supports 1) an expansive morphology search space including joint, finger, and palm generation, 2) scalable evaluation across the wide design space via morphology-conditioned cross-embodied control, and 3) real-world fabrication with accessible components. We evaluate the approach across multiple dexterous tasks, including in-hand rotation with simulation and real deployment. Our framework enables an end-to-end pipeline that can design, train, fabricate, and deploy a new robotic hand in under 24 hours. The full framework is open-sourced and available on our website.

Deep Learning · Algorithms

Moritz Akiya Zanger, Pascal R Van der Vaart, Wendelin Boehmer, Matthijs T. J. Spaan

Uncertainty quantification is a critical aspect of reinforcement learning and deep learning, with numerous applications ranging from efficient exploration and stable offline reinforcement learning to outlier detection in medical diagnostics. The scale of modern neural networks, however, complicates the use of many theoretically well-motivated approaches such as full Bayesian inference. Approximate methods like deep ensembles can provide reliable uncertainty estimates but still remain computationally expensive. In this work, we propose contextual similarity distillation, a novel approach that explicitly estimates the variance of an ensemble of deep neural networks with a single model, without ever learning or evaluating such an ensemble in the first place. Our method builds on the predictable learning dynamics of wide neural networks, governed by the neural tangent kernel, to derive an efficient approximation of the predictive variance of an infinite ensemble. Specifically, we reinterpret the computation of ensemble variance as a supervised regression problem with kernel similarities as regression targets. The resulting model can estimate predictive variance at inference time with a single forward pass, and can make use of unlabeled target-domain data or data augmentations to refine its uncertainty estimates. We empirically validate our method across a variety of out-of-distribution detection benchmarks and sparse-reward reinforcement learning environments. We find that our single-model method performs competitively and sometimes superior to ensemble-based baselines and serves as a reliable signal for efficient exploration. These results, we believe, position contextual similarity distillation as a principled and scalable alternative for uncertainty quantification in reinforcement learning and general deep learning.

Deep Learning · Robustness

Chenhao Sun, Yuhao Mao, Martin Vechev

Randomized Smoothing (RS) is a prominent technique for certifying the robustness of neural networks against adversarial perturbations. With RS, achieving high accuracy at small radii requires a small noise variance, while achieving high accuracy at large radii requires a large noise variance. However, the global noise variance used in the standard RS formulation leads to a fundamental limitation: there exists no global noise variance that simultaneously achieves strong performance at both small and large radii. To break through the global variance limitation, we propose a dual RS framework which enables input-dependent noise variances. To achieve that, we first prove that RS remains valid with input-dependent noise variances, provided the variance is locally constant around each input. Building on this result, we introduce two components which form our dual RS framework: (i) a variance estimator first predicts an optimal noise variance for each input, (ii) this estimated variance is then used by a standard RS classifier. The variance estimator is independently smoothed via RS to ensure local constancy, enabling flexible design. We also introduce efficient training strategies to iteratively optimize the two components involved in the framework. Extensive experiments on the CIFAR-10 dataset demonstrate that our dual RS method provides strong performance for both small and large radii—unattainable with global noise variance—while incurring only a 60\% computational overhead at inference. Moreover, it consistently outperforms prior input-dependent noise approaches across most radii, with particularly large gains at radii 0.5, 0.75, and 1.0, achieving relative improvements of 15.6\%, 20.0\%, and 15.7\%, respectively. On ImageNet, dual RS remains effective across all radii, with 8.6\%, 17.1\% and 9.1\% performance advantages at radii 0.5, 1.0 and 1.5 respectively. Additionally, the proposed dual RS framework naturally provides a routing perspective for certified robustness, improving the accuracy-robustness trade-off with off-the-shelf expert RS models. Our code is available at https://github.com/eth-sri/Dual-Randomized-Smoothing.

Theory · Domain Adaptation and Transfer Learning

Yichen Xu, Ryumei Nakada, Linjun Zhang, Lexin Li

Transfer learning has become a central paradigm in modern machine learning, yet it suffers from the long-standing problem of negative transfer, where leveraging source representations can harm rather than help performance on the target task. Although empirical remedies have been proposed, there remains little theoretical understanding of how to reliably avoid negative transfer. In this paper, we investigate a simple yet remarkably effective strategy: augmenting frozen, pretrained source-side features with a trainable target-side encoder that adapts target features to capture residual signals overlooked by models pretrained on the source data. We show this residual feature integration strategy is sufficient to provably prevent negative transfer, by establishing theoretical guarantees that it has no worse convergence rate than training from scratch under the informative class of target distributions up to logarithmic factors, and that the convergence rate can transition seamlessly from nonparametric to near-parametric when source representations are informative. To our knowledge, this is the first theoretical work that ensures protection against negative transfer. We carry out extensive numerical experiments across image, text and tabular benchmarks, and empirically verify that the method consistently safeguards performance under distribution shift, label noise, semantic perturbation, and class imbalance. We additionally demonstrate that this residual integration mechanism uniquely supports adapt-time multimodality extension, enabling a pretrained single-cell foundation model to incorporate spatial signals for lymph-node anatomical classification despite the source model being trained without them. Our study thus advances the theory of safe transfer learning, and provides a principled approach that is simple, robust, architecture-agnostic, and broadly applicable.