论文检索

Social Aspects · Security

Jie Peng, Hongwei Yang, Jing Zhao, Hengji Dong, Hui He, Weizhe Zhang, Haoyu He

Deep neural networks are vulnerable to backdoor attacks, where malicious behaviors are implanted during training. While existing defenses can effectively purify compromised models, they typically require labeled data or specific training procedures, making them difficult to apply beyond supervised learning settings. Notably, recent studies have shown successful backdoor attacks across various learning paradigms, highlighting a critical security concern. To address this gap, we propose Two-stage Symmetry Connectivity (TSC), a novel backdoor purification defense that operates independently of data format and requires only a small fraction of clean samples. Through theoretical analysis, we prove that by leveraging permutation invariance in neural networks and quadratic mode connectivity, TSC amplifies the loss on poisoned samples while maintaining bounded clean accuracy. Experiments demonstrate that TSC achieves robust performance comparable to state-of-the-art methods in supervised learning scenarios. Furthermore, TSC generalizes to self-supervised learning frameworks, such as SimCLR and CLIP, maintaining its strong defense capabilities. Our code is available at https://github.com/JiePeng104/TSC.

Position · Methodology

Samuel Gabriel Müller, Arik Reuter, Noah Hollmann, David Rügamer, Frank Hutter

Training neural networks on randomly generated artificial datasets yields Bayesian models that capture the prior defined by the dataset-generating distribution.Prior-data Fitted Networks (PFNs) are a class of methods designed to leverage this insight.In an era of rapidly increasing computational resources for pre-training and a near stagnation in the generation of new real-world data in many applications, PFNs are poised to play a more important role across a wide range of applications.They enable the efficient allocation of pre-training compute to low-data scenarios.Originally applied to small Bayesian modeling tasks, the field of PFNs has significantly expanded to address more complex domains and larger datasets. This position paper argues that PFNs and other amortized inference approaches represent the future of Bayesian inference, leveraging amortized learning to tackle data-scarce problems. We thus believe they are a fruitful area of research. In this position paper, we explore their potential and directions to address their current limitations.

Deep Learning · Generative Models and Autoencoders

Xiner Li, Limei Wang, Youzhi Luo, Carl Edwards, Shurui Gui, Yuchao Lin, Heng Ji, Shuiwang Ji

We consider molecule generation in 3D space using language models (LMs), which requires discrete tokenization of 3D molecular geometries. Although tokenization of molecular graphs exists, that for 3D geometries is largely unexplored. Here, we attempt to bridge this gap by proposing a novel method which converts molecular geometries into SE(3)-invariant 1D discrete sequences. Our method consists of canonical labeling and invariant spherical representation steps, which together maintain geometric and atomic fidelity in a format conducive to LMs. Our experiments show that, when coupled with our proposed method, various LMs excel in molecular geometry generation, especially in controlled generation tasks. Our code has been released as part of the AIRS library (https://github.com/divelab/AIRS/).

Probabilistic Methods

Arik Reuter, Tim G. J. Rudner, Vincent Fortuin, David Rügamer

Transformers have emerged as the dominant architecture in the field of deep learning, with a broad range of applications and remarkable in-context learning (ICL) capabilities. While not yet fully understood, ICL has already proved to be an intriguing phenomenon, allowing transformers to learn in context—without requiring further training. In this paper, we further advance the understanding of ICL by demonstrating that transformers can perform full Bayesian inference for commonly used statistical models in context. More specifically, we introduce a general framework that builds on ideas from prior fitted networks and continuous normalizing flows and enables us to infer complex posterior distributions for models such as generalized linear models and latent factor models. Extensive experiments on real-world datasets demonstrate that our ICL approach yields posterior samples that are similar in quality to state-of-the-art MCMC or variational inference methods that do not operate in context. The source code for this paper is available at https://github.com/ArikReuter/ICL_for_Full_Bayesian_Inference

Deep Learning · Robustness

Bhavna Gopal, Huanrui Yang, Jingyang Zhang, Mark Horton, Yiran Chen

Adversarial training (AT) enhances neural network robustness. Typically, AT updates all trainable parameters, but can lead to overfitting and increased errors on clean data. Research suggests that fine-tuning specific parameters may be more effective; however, methods for identifying these essential parameters and establishing effective optimization objectives remain inadequately addressed. We present CLAT, an innovative adversarial fine-tuning algorithm that mitigates adversarial overfitting by integrating "criticality" into the training process. Instead of tuning the entire model, CLAT identifies and fine-tunes fewer parameters in robustness-critical layers—those predominantly learning non-robust features—while keeping the rest of the model fixed. Additionally, CLAT employs a dynamic layer selection process that adapts to changes in layer criticality during training. Empirical results demonstrate that CLAT can be seamlessly integrated with existing adversarial training methods, enhancing clean accuracy and adversarial robustness by over 2% compared to baseline approaches.

Reinforcement Learning · Planning

Tuan Dam

Monte-Carlo Tree Search (MCTS) has demonstrated success in online planning for deterministic environments, yet significant challenges remain in adapting it to stochastic Markov Decision Processes (MDPs), particularly in continuous state-action spaces. Existing methods, such as HOOT, which combines MCTS with the Hierarchical Optimistic Optimization (HOO) bandit strategy, address continuous spaces but rely on a logarithmic exploration bonus that lacks theoretical guarantees in non-stationary, stochastic settings. Recent advancements, such as Poly-HOOT, introduced a polynomial bonus term to achieve convergence in deterministic MDPs, though a similar theory for stochastic MDPs remains undeveloped. In this paper, we propose a novel MCTS algorithm, Stochastic-Power-HOOT, designed for continuous, stochastic MDPs. Stochastic-Power-HOOT integrates a power mean as a value backup operator, alongside a polynomial exploration bonus to address the non-stationarity inherent in continuous action spaces. Our theoretical analysis establishes that Stochastic-Power-HOOT converges at a polynomial rate of $\mathcal{O}(n^{-1/2})$, where \( n \) is the number of visited trajectories, thereby extending the non-asymptotic convergence guarantees of Poly-HOOT to stochastic environments. Experimental results on synthetic and stochastic tasks validate our theoretical findings, demonstrating the effectiveness of Stochastic-Power-HOOT in continuous, stochastic domains.

Reinforcement Learning · Planning

Tuan Dam, Pascal Stenger, Lukas Schneider, Joni Pajarinen, Carlo D'Eramo, Odalric-Ambrym Maillard

This paper introduces a novel backup strategy for Monte-Carlo Tree Search (MCTS) tailored for highly stochastic and partially observable Markov decision processes. We adopt a probabilistic approach, modeling both value and action-value nodes as Gaussian distributions, to introduce a novel backup operator that computes value nodes as the Wasserstein barycenter of their action-value children nodes; thus, propagating the uncertainty of the estimate across the tree to the root node. We study our novel backup operator when using a novel combination of $L^1$-Wasserstein barycenter with $\alpha$-divergence, by drawing a crucial connection to the generalized mean backup operator. We complement our probabilistic backup operator with two sampling strategies, based on optimistic selection and Thompson sampling, obtaining our Wasserstein MCTS algorithm. We provide theoretical guarantees of asymptotic convergence of $\mathcal{O}(n^{-1/2})$, with $n$ as the number of visited trajectories, to the optimal policy and an empirical evaluation on several stochastic and partially observable environments, where our approach outperforms well-known related baselines.

Reinforcement Learning · Planning

Tuan Dam, Kishan Panaganti, Brahim Driss, Adam Wierman

Monte Carlo Tree Search (MCTS) is a powerful framework for solving complex decision-making problems, yet it often relies on the assumption that the simulator and the real-world dynamics are identical. Although this assumption helps achieve the success of MCTS in games like Chess, Go, and Shogi, the real-world scenarios incur ambiguity due to their modeling mismatches in low-fidelity simulators. In this work, we present a new robust variant of MCTS that mitigates dynamical model ambiguities. Our algorithm addresses transition dynamics and reward distribution ambiguities to bridge the gap between simulation-based planning and real-world deployment. We incorporate a robust power mean backup operator and carefully designed exploration bonuses to ensure finite-sample convergence at every node in the search tree. We show that our algorithm achieves a convergence rate of $\mathcal{O}(n^{-1/2})$ for the value estimation at the root node, comparable to that of standard MCTS. Finally, we provide empirical evidence that our method achieves robust performance in planning problems even under significant ambiguity in the underlying reward distribution and transition dynamics.

General Machine Learning · Causality

Mohammadsadegh Khorasani, Saber Salehkaleybar, Negar Kiyavash, Matthias Grossglauser

Hierarchical reinforcement learning (HRL) improves the efficiency of long-horizon reinforcement-learning tasks with sparse rewards by decomposing the task into a hierarchy of subgoals. The main challenge of HRL is efficient discovery of the hierarchical structure among subgoals and utilizing this structure to achieve the final goal. We address this challenge by modeling the subgoal structure as a causal graph and propose a causal discovery algorithm to learn it. Additionally, rather than intervening on the subgoals at random during exploration, we harness the discovered causal model to prioritize subgoal interventions based on their importance in attaining the final goal. These targeted interventions result in a significantly more efficient policy in terms of the training cost. Unlike previous work on causal HRL, which lacked theoretical analysis, we provide a formal analysis of the problem. Specifically, for tree structures and, for a variant of Erdős-Rényi random graphs, our approach results in remarkable improvements. Our experimental results on HRL tasks also illustrate that our proposed framework outperforms existing work in terms of training cost.

Probabilistic Methods · Variational Inference

Gefan Yang, Frank van der Meulen, Stefan Sommer

We propose a novel method for simulating conditioned diffusion processes (diffusion bridges) in Euclidean spaces. By training a neural network to approximate bridge dynamics, our approach eliminates the need for computationally intensive Markov Chain Monte Carlo (MCMC) methods or reverse-process modeling. Compared to existing methods, it offers greater robustness across various diffusion specifications and conditioning scenarios. This applies in particular to rare events and multimodal distributions, which pose challenges for score-learning- and MCMC-based approaches. We propose a flexible variational family for approximating the diffusion bridge path measure which is partially specified by a neural network. Once trained, it enables efficient independent sampling at a cost comparable to sampling the unconditioned (forward) process.

General Machine Learning · Online Learning, Active Learning and Bandits

Kiran Purohit, Venktesh V, Sourangshu Bhattacharya, Avishek Anand

The in-context learning paradigm with LLMs has been instrumental in advancing a wide range of natural language processing tasks. The selection of few-shot examples (exemplars / demonstration samples) is essential for constructing effective prompts under context-length budget constraints. In this paper, we formulate the exemplar selection task as a top-m best arms identification problem. A key challenge in this setup is the exponentially large number of arms that need to be evaluated to identify the m-best arms. We propose CASE (Challenger Arm Sampling for Exemplar selection), a novel sample-efficient selective exploration strategy that maintains a shortlist of “challenger” arms, which are current candidates for the top-m arms. In each iteration, only one of the arms from this shortlist or the current top-m set is pulled, thereby reducing sample complexity and, consequently, the number of LLM evaluations. Furthermore, we model the scores of exemplar subsets (arms) using a parameterized linear scoring function, leading to stochastic linear bandits setting. CASE achieves remarkable efficiency gains of up to 7× speedup in runtime while requiring 7× fewer LLM calls (87% reduction) without sacrificing performance compared to state-of-the-art exemplar selection methods. We release our code and data (https://github.com/kiranpurohit/CASE).

Deep Learning · Robustness

Guangtao Zheng, Wenqian Ye, Aidong Zhang

Deep neural networks often develop spurious bias, reliance on correlations between non-essential features and classes for predictions. For example, a model may identify objects based on frequently co-occurring backgrounds rather than intrinsic features, resulting in degraded performance on data lacking these correlations. Existing mitigation approaches typically depend on external annotations of spurious correlations, which may be difficult to obtain and are not relevant to the spurious bias in a model. In this paper, we take a step towards self-guided mitigation of spurious bias by proposing NeuronTune, a post hoc method that directly intervenes in a model's internal decision process. Our method probes in a model's latent embedding space to identify and regulate neurons that lead to spurious prediction behaviors. We theoretically justify our approach and show that it brings the model closer to an unbiased one. Unlike previous methods, NeuronTune operates without requiring spurious correlation annotations, making it a practical and effective tool for improving model robustness. Experiments across different architectures and data modalities demonstrate that our method significantly mitigates spurious bias in a self-guided way.

Applications · Time Series

Boyuan Li, Yicheng Luo, Zhen Liu, Junhao Zheng, Jianming Lv, Qianli Ma

Irregular multivariate time series (IMTS) are characterized by irregular time intervals within variables and unaligned observations across variables, posing challenges in learning temporal and variable dependencies. Many existing IMTS models either require padded samples to learn separately from temporal and variable dimensions, or represent original samples via bipartite graphs or sets.However, the former approaches often need to handle extra padding values affecting efficiency and disrupting original sampling patterns, while the latter ones have limitations in capturing dependencies among unaligned observations.To represent and learn both dependencies from original observations in a unified form, we propose HyperIMTS, a **Hyper**graph neural network for **I**rregular **M**ultivariate **T**ime **S**eries forecasting.Observed values are converted as nodes in the hypergraph, interconnected by temporal and variable hyperedges to enable message passing among all observations.Through irregularity-aware message passing, HyperIMTS captures variable dependencies in a time-adaptive way to achieve accurate forecasting. Experiments demonstrate HyperIMTS's competitive performance among state-of-the-art models in IMTS forecasting with low computational cost.Our code is available at [https://github.com/qianlima-lab/PyOmniTS](https://github.com/qianlima-lab/PyOmniTS).

General Machine Learning · Supervised Learning

Dixian Zhu, Tianbao Yang, Livnat Jerby

Regression is a fundamental task in machine learning that has garnered extensive attention over the past decades. The conventional approach for regression involves employing loss functions that primarily concentrate on aligning model prediction with the ground truth for each individual data sample. Recent research endeavors have introduced novel perspectives by incorporating label similarity into regression through the imposition of additional pairwise regularization or contrastive learning on the latent feature space, demonstrating their effectiveness. However, there are two drawbacks to these approaches: (i) their pairwise operations in the latent feature space are computationally more expensive than conventional regression losses; (ii) they lack theoretical insights behind these methods. In this work, we propose GAR (Gradient Aligned Regression) as a competitive alternative method in label space, which is constituted by a conventional regression loss and two pairwise label difference losses for gradient alignment including magnitude and direction. GAR enjoys: i) the same level efficiency as conventional regression loss because the quadratic complexity for the proposed pairwise losses can be reduced to linear complexity; ii) theoretical insights from learning the pairwise label difference to learning the gradient of the ground truth function. We limit our current scope as regression on the clean data setting without noises, outliers or distributional shifts, etc. We demonstrate the effectiveness of the proposed method practically on two synthetic datasets and on eight extensive real-world tasks from six benchmark datasets with other eight competitive baselines. Running time experiments demonstrate the superior efficiency of the proposed GAR compared to existing methods with pairwise regularization or contrastive learning in the latent feature space. Additionally, ablation studies confirm the effectiveness of each component of GAR. The code is open sourced at https://github.com/DixianZhu/GAR.

Theory · Optimization

Amit Attia, Ofir Gaash, Tomer Koren

We consider the problem of asynchronous stochastic optimization, where an optimization algorithm makes updates based on stale stochastic gradients of the objective that are subject to an arbitrary (possibly adversarial) sequence of delays. We present a procedure which, for any given $q \in (0,1]$, transforms any standard stochastic first-order method to an asynchronous method with convergence guarantee depending on the $q$-quantile delay of the sequence. This approach leads to convergence rates of the form $O(\tau_q/qT+\sigma/\sqrt{qT})$ for non-convex and $O(\tau_q^2/(q T)^2+\sigma/\sqrt{qT})$ for convex smooth problems, where $\tau_q$ is the $q$-quantile delay, generalizing and improving on existing results that depend on the average delay. We further show a method that automatically adapts to all quantiles simultaneously, without any prior knowledge of the delays, achieving convergence rates of the form $O(\inf_{q} \tau_q/qT+\sigma/\sqrt{qT})$ for non-convex and $O(\inf_{q} \tau_q^2/(q T)^2+\sigma/\sqrt{qT})$ for convex smooth problems. Our technique is based on asynchronous mini-batching with a careful batch-size selection and filtering of stale gradients.

Deep Learning · Theory

Letong Hong, Zhangyang “Atlas” Wang

Maximal Update Parameterization ($\mu$P) has shown significant promise in allowing zero-shot hyperparameter transfer across neural network scales, reducing the prohibitive cost of hyperparameter tuning for large models. However, the theoretical foundation behind the observed approximate transferability of hyperparameters remains underexplored. Relying on a width-dominance regime, which ensures that as width grows, certain terms of the learning dynamics dominate, we establish the first fundamental separation of scales in $\mu$P between macro-variables (e.g. loss landscapes) and micro-variables (e.g. individual weights). Our formulation explains why hyperparameter tuning can be effectively performed in early training stages, i.e., \textit{early statistics effectively approximate global hyperparameter optima}, implying the potential to further reduce the training costs required for searching optimal hyperparameters. We further apply our main theory to explain an empirical deep learning phenomenon discovered independently by prior work.

Theory · Reinforcement Learning and Planning

Enric Borrell, Lorenz Richter, Christof Schuette

We extend the standard reinforcement learning framework to random time horizons. While the classical setting typically assumes finite and deterministic or infinite runtimes of trajectories, we argue that multiple real-world applications naturally exhibit random (potentially trajectory-dependent) stopping times. Since those stopping times typically depend on the policy, their randomness has an effect on policy gradient formulas, which we (mostly for the first time) derive rigorously in this work both for stochastic and deterministic policies. We present two complementary perspectives, trajectory or state-space based, and establish connections to optimal control theory. Our numerical experiments demonstrate that using the proposed formulas can significantly improve optimization convergence compared to traditional approaches.

Optimization · Large Scale, Parallel and Distributed

Artavazd Maranjyan, Alexander Tyurin, Peter Richtarik

Asynchronous Stochastic Gradient Descent (Asynchronous SGD) is a cornerstone method for parallelizing learning in distributed machine learning. However, its performance suffers under arbitrarily heterogeneous computation times across workers, leading to suboptimal time complexity and inefficiency as the number of workers scales. While several Asynchronous SGD variants have been proposed, recent findings by Tyurin & Richtárik (NeurIPS 2023) reveal that none achieve optimal time complexity, leaving a significant gap in the literature. In this paper, we propose Ringmaster ASGD, a novel Asynchronous SGD method designed to address these limitations and tame the inherent challenges of Asynchronous SGD. We establish, through rigorous theoretical analysis, that Ringmaster ASGD achieves optimal time complexity under arbitrarily heterogeneous and dynamically fluctuating worker computation times. This makes it the first Asynchronous SGD method to meet the theoretical lower bounds for time complexity in such scenarios.

Applications · Language, Speech and Dialog

Toufique Ahmed, Jatin Ganhotra, Rangeet Pan, Avraham Shinnar, Saurabh Sinha, Martin Hirzel

While there has been plenty of work on generating tests from existing code, there has been limited work on generating tests from issues. A correct test must validate the code patch that resolves the issue. This paper focuses on the scenario where that code patch does not yet exist. Doing so supports two major use-cases. First, it supports TDD (test-driven development), the discipline of "test first, write code later" that has well-documented benefits for human software engineers. Second, it also validates SWE (software engineering) agents, which generate code patches for resolving issues. This paper introduces TDD-Bench-Verified, a benchmark for generating tests from issues, and Otter, an LLM-based solution for this task. Otter augments LLMs with rule-based analysis to check and repair their outputs, and introduces a novel self-reflective action planner. Experiments show Otter outperforming state-of-the-art systems for generating tests from issues, in addition to enhancing systems that generate patches from issues. We hope that Otter helps make developers more productive at resolving issues and leads to more robust, well-tested code.

Applications · Neuroscience, Cognitive Science

Lukas Braun, Erin Grant, Andrew Saxe

A foundational principle of connectionism is that perception, action, and cognition emerge from parallel computations among simple, interconnected units that generate and rely on neural representations. Accordingly, researchers employ multivariate pattern analysis to decode and compare the neural codes of artificial and biological networks, aiming to uncover their functions. However, there is limited analytical understanding of how a network’s representation and function relate, despite this being essential to any quantitative notion of underlying function or functional similarity. We address this question using fully analysable two-layer linear networks and numerical simulations in nonlinear networks. We find that function and representation are dissociated, allowing representational similarity without functional similarity and vice versa. Further, we show that neither robustness to input noise nor the level of generalisation error constrain representations to the task. In contrast, networks robust to parameter noise have limited representational flexibility and must employ task-specific representations. Our findings suggest that representational alignment reflects computational advantages beyond functional alignment alone, with significant implications for interpreting and comparing the representations of connectionist systems