ICML 2025 Papers

Remarkable progress in zero-shot learning (ZSL) has been achieved using generative models. However, existing generative ZSL methods merely generate (imagine) the visual features from scratch guided by the strong class semantic vectors annotated by experts, resulting in suboptimal generative performance and limited scene generalization. To address these and advance ZSL, we propose an inductive variational autoencoder for generative zero-shot learning, dubbed GenZSL. Mimicking human-level concept learning, GenZSL operates by inducting new class samples from similar seen classes using weak class semantic vectors derived from target class names (i.e., CLIP text embedding). To ensure the generation of informative samples for training an effective ZSL classifier, our GenZSL incorporates two key strategies. Firstly, it employs class diversity promotion to enhance the diversity of class semantic vectors. Secondly, it utilizes target class-guided information boosting criteria to optimize the model. Extensive experiments conducted on three popular benchmark datasets showcase the superiority and potential of our GenZSL with significant efficacy and efficiency over f-VAEGAN, e.g., 24.7\% performance gains and more than $60\times$ faster training speed on AWA2. Codes are available at \url{https://github.com/shiming-chen/GenZSL}.

Fine-tuning LLMs on tabular classification tasks can lead to the phenomenon of *fine-tuning multiplicity* where equally well-performing models make conflicting predictions on the same input. Fine-tuning multiplicity can arise due to variations in the training process, e.g., seed, weight initialization, minor changes to training data, etc., raising concerns about the reliability of Tabular LLMs in high-stakes applications such as finance, hiring, education, healthcare. Our work formalizes this unique challenge of fine-tuning multiplicity in Tabular LLMs and proposes a novel measure to quantify the consistency of individual predictions without expensive model retraining. Our measure quantifies a prediction's consistency by analyzing (sampling) the model's local behavior around that input in the embedding space. Interestingly, we show that sampling in the local neighborhood can be leveraged to provide probabilistic guarantees on prediction consistency under a broad class of fine-tuned models, i.e., inputs with sufficiently high local stability (as defined by our measure) also remain consistent across several fine-tuned models with high probability. We perform experiments on multiple real-world datasets to show that our local stability measure preemptively captures consistency under actual multiplicity across several fine-tuned models, outperforming competing measures.

We introduce Reward-Guided Speculative Decoding (RSD), a novel framework aimed at improving the efficiency of inference in large language models (LLMs). RSD synergistically combines a lightweight draft model with a more powerful target model, incorporating a controlled bias to prioritize high-reward outputs, in contrast to existing speculative decoding methods that enforce strict unbiasedness. RSD employs a process reward model to evaluate intermediate decoding steps and dynamically decide whether to invoke the target model, optimizing the trade-off between computational cost and output quality. We theoretically demonstrate that a threshold-based mixture strategy achieves an optimal balance between resource utilization and performance. Extensive evaluations on challenging reasoning benchmarks, including Olympiad-level tasks, show that RSD delivers significant efficiency gains against decoding with the target model only (up to 4.4X fewer FLOPs), while achieving significant better accuracy than parallel decoding method on average (up to +3.5). These results highlight RSD as a robust and cost-effective approach for deploying LLMs in resource-intensive scenarios.

Understanding the learning process and the embedded computation in transformers is becoming a central goal for the development of interpretable AI. In the present study, we introduce a hierarchical filtering procedure for data models of sequences on trees, allowing us to hand-tune the range of positional correlations in the data. Leveraging this controlled setting, we provide evidence that vanilla encoder-only transformers can approximate the exact inference algorithm when trained on root classification and masked language modeling tasks, and study *how* this computation is discovered and implemented. We find that correlations at larger distances, corresponding to increasing layers of the hierarchy, are sequentially included by the network during training. By comparing attention maps from models trained with varying degrees of filtering and by probing the different encoder levels, we find clear evidence of a reconstruction of correlations on successive length scales corresponding to the various levels of the hierarchy, which we relate to a plausible implementation of the exact inference algorithm within the same architecture.

A critical prerequisite for achieving generalizable robot control is the availability of a large-scale robot training dataset. Due to the expense of collecting realistic robotic data, recent studies explored simulating and recording robot skills in virtual environments. While simulated data can be generated at higher speeds, lower costs, and larger scales, the applicability of such simulated data remains questionable due to the gap between simulated and realistic environments. To advance the Sim2Real generalization, in this study, we present DexScale, a data engine designed to perform automatic skills simulation and scaling for learning deployable robot manipulation policies. Specifically, DexScale ensures the usability of simulated skills by integrating diverse forms of realistic data into the simulated environment, preserving semantic alignment with the target tasks. For each simulated skill in the environment, DexScale facilitates effective Sim2Real data scaling by automating the process of domain randomization and adaptation. Tuned by the scaled dataset, the control policy achieves zero-shot Sim2Real generalization across diverse tasks, multiple robot embodiments, and widely studied policy model architectures, highlighting its importance in advancing Sim2Real embodied intelligence.

We consider the problem of length generalization in sequence prediction. We define a new metric of performance in this setting – the Asymmetric-Regret– which measures regret against a benchmark predictor with longer context length than available to the learner. We continue by studying this concept through the lens of the spectral filter-ing algorithm. We present a gradient-based learn-ing algorithm that provably achieves length generalization for linear dynamical systems. We conclude with proof-of-concept experiments which are consistent with our theory.

We propose Model Swarms, a collaborative search algorithm to adapt LLMs via swarm intelligence, the collective behavior guiding individual systems. Specifically, Model Swarms starts with a pool of LLM experts and a utility function. Guided by the best-found checkpoints across models, diverse LLM experts collaboratively move in the weight space and optimize a utility function representing model adaptation objectives. Compared to existing model composition approaches, Model Swarms offers tuning-free model adaptation, works in low-data regimes with as few as 200 examples, and does not require assumptions about specific experts in the swarm or how they should be composed. Extensive experiments demonstrate that Model Swarms could flexibly adapt LLM experts to a single task, multi-task domains, reward models, as well as diverse human interests, improving over 12 model composition baselines by up to 21.0% across tasks and contexts. Further analysis reveals that LLM experts discover previously unseen capabilities in initial checkpoints and that Model Swarms enable the weak-to-strong transition of experts through the collaborative search process.

This work introduces Residual TPP, a novel, unified, and lightweight approach for analyzing event stream data. It leverages the strengths of both simple statistical TPPs and expressive neural TPPs to achieve superior performance. Specifically, we propose the Residual Events Decomposition (RED) technique in temporal point processes, which defines a weight function to quantify how well the intensity function captures the event characteristics. The RED serves as a flexible, plug-and-play module that can be integrated with any TPP model in a wide range of tasks. It enables the identification of events for which the intensity function provides a poor fit, referred to as residual events. By combining RED with a Hawkes process, we capture the self-exciting nature of the data and identify residual events. Then an arbitrary neural TPP is employed to take care of residual events. Extensive experimental results demonstrate that Residual TPP consistently achieves state-of-the-art goodness-of-fit and prediction performance in multiple domains and offers significant computational advantages as well.

Memory layers use a trainable key-value lookup mechanism to add extra parameters to a model without increasing FLOPs. Conceptually, sparsely activated memory layers complement compute-heavy dense feed-forward layers, providing dedicated capacity to store and retrieve information cheaply. This work takes memory layers beyond proof-of-concept, proving their utility at contemporary scale. On downstream tasks, language models augmented with our improved memory layer outperform dense models with more than twice the computation budget, as well as mixture-of-expert models when matched for both compute and parameters. We find gains are especially pronounced for factual tasks. We provide a fully parallelizable memory layer implementation, demonstrating scaling laws with up to 128B memory parameters, pretrained to 1 trillion tokens, comparing to base models with up to 8B parameters.

Fine-tuning large language models (LLMs) to align with user preferences is challenging due to the high cost of quality human annotations in Reinforcement Learning from Human Feedback (RLHF) and the generalizability limitations of AI Feedback. To address these challenges, we propose RLTHF, a human-AI hybrid framework that combines LLM-based initial alignment with selective human annotations to achieve full-human annotation alignment with minimal effort. RLTHF identifies hard-to-annotate samples mislabeled by LLMs using a reward model's reward distribution and iteratively enhances alignment by integrating strategic human corrections while leveraging LLM's correctly labeled samples. Evaluations on HH-RLHF and TL;DR datasets show that RLTHF reaches full-human annotation-level alignment with only 6-7% of the human annotation effort. Furthermore, models trained on RLTHF's curated datasets for downstream tasks outperform those trained on fully human-annotated datasets, underscoring the effectiveness of RLTHF.

Learning from human feedback plays an important role in aligning generative models, such as large language models (LLM). However, the effectiveness of this approach can be influenced by adversaries, who may intentionally provide misleading preferences to manipulate the output in an undesirable or harmful direction. To tackle this challenge, we study a specific model within this problem domain--contextual dueling bandits with adversarial feedback, where the true preference label can be flipped by an adversary. We propose an algorithm namely robust contextual dueling bandits ($\texttt{RCDB}$), which is based on uncertainty-weighted maximum likelihood estimation. Our algorithm achieves an $\tilde O(d\sqrt{T}/\kappa+dC/\kappa)$ regret bound, where $T$ is the number of rounds, $d$ is the dimension of the context, $\kappa$ is the lower bound of the derivative of the link function, and $ 0 \le C \le T$ is the total number of adversarial feedback. We also prove a lower bound to show that our regret bound is nearly optimal, both in scenarios with and without ($C=0$) adversarial feedback. Our work is the first to achieve nearly minimax optimal regret for dueling bandits in the presence of adversarial preference feedback. Additionally, for the sigmoid link function, we develop a novel algorithm that takes into account the effect of local derivatives into maximum likelihood estimation (MLE) analysis through a refined method for estimating the link function's derivative. This method helps us to eliminate the $\kappa$ dependence in the leading term with respect to $T$, which reduces the exponential dependence on the parameter radius $B$ to a polynomial dependence. We conduct experiments to evaluate our proposed algorithm $\texttt{RCDB}$ against various types of adversarial feedback. Experimental results demonstrate its superiority over the state-of-the-art dueling bandit algorithms in the presence of adversarial feedback.

Circuit discovery has recently attracted attention as a potential research direction to explain the non-trivial behaviors of language models. It aims to find the computational subgraphs, also known as circuits, within the model that are responsible for solving specific tasks. However, most existing studies overlook the holistic nature of these circuits and require designing specific corrupted activations for different tasks, which is inaccurate and inefficient. In this work, we propose an end-to-end approach based on the principle of Information Bottleneck, called IBCircuit, to holistically identify informative circuits. In contrast to traditional causal interventions, IBCircuit is an optimization framework for holistic circuit discovery and can be applied to any given task without tediously corrupted activation design. In both the Indirect Object Identification (IOI) and Greater-Than tasks, IBCircuit identifies more faithful and minimal circuits in terms of critical node components and edge components compared to recent related work.

Many systems contain latent variables that make their dynamics partially unidentifiable or cause distribution shifts in the observed statistics between offline and online data. However, existing control techniques often assume access to complete dynamics or perfect simulators with fully observable states, which are necessary to verify whether the system remains within a safe set (forward invariance) or safe actions are consistently feasible at all times. To address this limitation, we propose a technique for designing probabilistic safety certificates for systems with latent variables. A key technical enabler is the formulation of invariance conditions in probability space, which can be constructed using observed statistics in the presence of distribution shifts due to latent variables. We use this invariance condition to construct a safety certificate that can be implemented efficiently in real-time control. The proposed safety certificate can continuously find feasible actions that control long-term risk to stay within tolerance. Stochastic safe control and (causal) reinforcement learning have been studied in isolation until now. To the best of our knowledge, the proposed work is the first to use causal reinforcement learning to quantify long-term risk for the design of safety certificates. This integration enables safety certificates to efficiently ensure long-term safety in the presence of latent variables. The effectiveness of the proposed safety certificate is demonstrated in numerical simulations.

Although deep models have been widely explored in solving partial differential equations (PDEs), previous works are primarily limited to data only with up to tens of thousands of mesh points, far from the million-point scale required by industrial simulations that involve complex geometries. In the spirit of advancing neural PDE solvers to real industrial applications, we present Transolver++, a highly parallel and efficient neural solver that can accurately solve PDEs on million-scale geometries. Building upon previous advancements in solving PDEs by learning physical states via Transolver, Transolver++ is further equipped with an extremely optimized parallelism framework and a local adaptive mechanism to efficiently capture eidetic physical states from massive mesh points, successfully tackling the thorny challenges in computation and physics learning when scaling up input mesh size. Transolver++ increases the single-GPU input capacity to million-scale points for the first time and is capable of continuously scaling input size in linear complexity by increasing GPUs. Experimentally, Transolver++ yields 13\% relative promotion across six standard PDE benchmarks and achieves over 20\% performance gain in million-scale high-fidelity industrial simulations, whose sizes are 100$\times$ larger than previous benchmarks, covering car and 3D aircraft designs.

As scaling large language models faces prohibitive costs, multi-agent systems emerge as a promising alternative, though challenged by static knowledge assumptions and coordination inefficiencies. We introduce Knowledge-Aware Bayesian Bandits (KABB), a novel framework that enhances multi-agent system coordination through semantic understanding and dynamic adaptation. The framework features three key innovations: a customized knowledge distance model for deep semantic understanding, a dual-adaptation mechanism for continuous expert optimization, and a knowledge-aware Thompson Sampling strategy for efficient expert selection. Extensive evaluation demonstrates KABB achieves an optimal cost-performance balance, maintaining high performance while keeping computational demands relatively low in multi-agent coordination.

Data-driven Riemannian geometry has emerged as a powerful tool for interpretable representation learning, offering improved efficiency in downstream tasks. Moving forward, it is crucial to balance cheap manifold mappings with efficient training algorithms. In this work, we integrate concepts from pullback Riemannian geometry and generative models to propose a framework for data-driven Riemannian geometry that is scalable in both geometry and learning: score-based pullback Riemannian geometry. Focusing on unimodal distributions as a first step, we propose a score-based Riemannian structure with closed-form geodesics that pass through the data probability density. With this structure, we construct a Riemannian autoencoder (RAE) with error bounds for discovering the correct data manifold dimension. This framework can naturally be used with anisotropic normalizing flows by adopting isometry regularization during training. Through numerical experiments on diverse datasets, including image data, we demonstrate that the proposed framework produces high-quality geodesics passing through the data support, reliably estimates the intrinsic dimension of the data manifold, and provides a global chart of the manifold. To the best of our knowledge, this is the first scalable framework for extracting the complete geometry of the data manifold.

The quest for analytical solutions to differential equations has traditionally been constrained by the need for extensive mathematical expertise. Machine learning methods like genetic algorithms have shown promise in this domain, but are hindered by significant computational time and the complexity of their derived solutions. This paper introduces **SSDE** (Symbolic Solver for Differential Equations), a novel reinforcement learning-based approach that derives symbolic closed-form solutions for various differential equations. Evaluations across a diverse set of ordinary and partial differential equations demonstrate that SSDE outperforms existing machine learning methods, delivering superior accuracy and efficiency in obtaining analytical solutions.

Graph neural networks (GNNs) are the dominant approach to solving machine learning problems defined over graphs. Despite much theoretical and empirical work in recent years, our understanding of finer-grained aspects of architectural design for GNNs remains impoverished. In this paper, we consider the benefits of architectures that maintain and update edge embeddings. On the theoretical front, under a suitable computational abstraction for a layer in the model, as well as memory constraints on the embeddings, we show that there are natural tasks on graphical models for which architectures leveraging edge embeddings can be much shallower. Our techniques are inspired by results on time-space tradeoffs in theoretical computer science. Empirically, we show architectures that maintain edge embeddings almost always improve on their node-based counterparts---frequently significantly so in topologies that have "hub" nodes.

The widespread deployment of general-purpose AI (GPAI) systems introduces significant new risks. Yet the infrastructure, practices, and norms for reporting flaws in GPAI systems remain seriously underdeveloped, lagging far behind more established fields like software security. Based on a collaboration between experts from the fields of software security, machine learning, law, social science, and policy, we identify key gaps in the evaluation and reporting of flaws in GPAI systems. We call for three interventions to advance system safety. First, we propose using standardized AI flaw reports and rules of engagement for researchers in order to ease the process of submitting, reproducing, and triaging flaws in GPAI systems. Second, we propose GPAI system providers adopt broadly-scoped flaw disclosure programs, borrowing from bug bounties, with legal safe harbors to protect researchers. Third, we advocate for the development of improved infrastructure to coordinate distribution of flaw reports across the many stakeholders who may be impacted. These interventions are increasingly urgent, as evidenced by the prevalence of jailbreaks and other flaws that can transfer across different providers' GPAI systems. By promoting robust reporting and coordination in the AI ecosystem, these proposals could significantly improve the safety, security, and accountability of GPAI systems.