ICML 2025 Papers

Inference-time techniques, such as repeated sampling or iterative revisions, are emerging as powerful ways to enhance large-language models (LLMs) at test time. However, best practices for developing systems that combine these techniques remain underdeveloped due to our limited understanding of the utility of each technique across models and tasks, the interactions between them, and the massive search space for combining them. To address these challenges, we introduce Archon, a modular and automated framework for optimizing the process of selecting and combining inference-time techniques and LLMs. Given a compute budget and a set of available LLMs, Archon explores a large design space to discover optimized configurations tailored to target benchmarks. It can design custom or general-purpose architectures that advance the Pareto frontier of accuracy vs. maximum token budget compared to top-performing baselines. Across instruction-following, reasoning, and coding tasks, we show that Archon can leverage additional inference compute budget to design systems that outperform frontier models such as OpenAI’s o1, GPT-4o, and Claude 3.5 Sonnet by an average of 15.1%.

Utilizing the complex inter-variable causal relationships within multivariate time-series provides a promising avenue toward more robust and reliable multivariate time-series anomaly detection (MTSAD) but remains an underexplored area of research. This paper proposes Causality-Aware contrastive learning for RObust multivariate Time-Series (CAROTS), a novel MTSAD pipeline that incorporates the notion of causality into contrastive learning. CAROTS employs two data augmentors to obtain causality-preserving and -disturbing samples that serve as a wide range of normal variations and synthetic anomalies, respectively. With causality-preserving and -disturbing samples as positives and negatives, CAROTS performs contrastive learning to train an encoder whose latent space separates normal and abnormal samples based on causality. Moreover, CAROTS introduces a similarity-filtered one-class contrastive loss that encourages the contrastive learning process to gradually incorporate more semantically diverse samples with common causal relationships. Extensive experiments on five real-world and two synthetic datasets validate that the integration of causal relationships endows CAROTS with improved MTSAD capabilities. The code is available at https://github.com/kimanki/CAROTS.

Despite remarkable advances, existing incomplete multi-view clustering (IMC) methods typically leverage either perspective-shared or perspective-specific determinants to encode cluster representations. To address this limitation, we introduce a BACDL algorithm designed to explicitly capture both concurrently, thereby exploiting heterogeneous data more effectively. It chooses to bifurcate feature clusters and further alienate them to enlarge the discrimination. With distribution learning, it successfully couples view guidance into feature clusters to alleviate dimension inconsistency. Then, building on the principle that samples in one common cluster own similar marginal distribution and conditional distribution, it unifies the association between feature clusters and sample clusters to bridge all views. Thereafter, all incomplete sample clusters are reordered and mapped to a common one to formulate clustering embedding. Last, the overall linear overhead endows it with a resource-efficient characteristic.

Clustering is a cornerstone of data analysis that is particularly suited to identifying coherent subgroups or substructures in unlabeled data, as are generated continuously in large amounts these days. However, in many cases traditional clustering methods are not applicable, because data are increasingly being produced and stored in a distributed way, e.g. on edge devices, and privacy concerns prevent it from being transferred to a central server. To address this challenge, we present FedDP-KMeans, a new algorithm for $k$-means clustering that is fully-federated as well as differentially private. Our approach leverages (potentially small and out-of-distribution) server-side data to overcome the primary challenge of differentially private clustering methods: the need for a good initialization. Combining our initialization with a simple federated DP-Lloyds algorithm we obtain an algorithm that achieves excellent results on synthetic and real-world benchmark tasks. We also provide a theoretical analysis of our method that provides bounds on the convergence speed and cluster identification success.

Leading deep learning-based methods for fixed-backbone protein sequence design do not model protein sidechain conformation during sequence generation despite the large role the three-dimensional arrangement of sidechain atoms play in protein conformation, stability, and overall protein function. Instead, these models implicitly reason about crucial sidechain interactions based solely on backbone geometry and amino-acid sequence. To address this, we present FAMPNN (Full-Atom MPNN), a sequence design method that explicitly models both sequence identity and sidechain conformation for each residue, where the per-token distribution of a residue’s discrete amino acid identity and its continuous sidechain conformation are learned with a combined categorical cross-entropy and diffusion loss objective. We demonstrate learning these distributions jointly is a highly synergistic task that both improves sequence recovery while achieving state-of-the-art sidechain packing. Furthermore, benefits from explicit full-atom modeling generalize from sequence recovery to practical protein design applications, such as zero-shot prediction of experimental binding and stability measurements.

Consider the problem of testing whether the outputs of a large language model (LLM) system change under an arbitrary intervention, such as an input perturbation or changing the model variant. We cannot simply compare two LLM outputs since they might differ due to the stochastic nature of the system, nor can we compare the entire output distribution due to computational intractability. While existing methods for analyzing text-based outputs exist, they focus on fundamentally different problems, such as measuring bias or fairness. To this end, we introduce distribution-based perturbation analysis, a framework that reformulates LLM perturbation analysis as a frequentist hypothesis testing problem. We construct empirical null and alternative output distributions within a low-dimensional semantic similarity space via Monte Carlo sampling, enabling tractable inference without restrictive distributional assumptions. The framework is (i) model-agnostic, (ii) supports the evaluation of arbitrary input perturbations on any black-box LLM, (iii) yields interpretable p-values; (iv) supports multiple perturbations via controlled error rates; and (v) provides scalar effect sizes. We demonstrate the usefulness of the framework across multiple case studies, showing how we can quantify response changes, measure true/false positive rates, and evaluate alignment with reference models. Above all, we see this as a reliable frequentist hypothesis testing framework for LLM auditing.

We study the offline active learning problem on graphs. In this problem, one seeks to select k vertices whose labels are best suited for predicting the labels of all the other vertices in the graph. Guillory and Bilmes (Guillory & Bilmes, 2009) introduced a natural theoretical model motivated by a label smoothness assumption. Prior to our work, algorithms with theoretical guarantees were only known for restricted graph types such as trees (Cesa-Bianchi et al., 2010) despite the models simplicity. We present the first O(log n)-resource augmented algorithm for general weighted graphs. To complement our algorithm, we show constant hardness of approximation.

Large language model (LLM) unlearning has demonstrated its essential role in removing privacy and copyright-related responses, crucial for their legal and safe applications. However, the pursuit of complete unlearning often comes with substantial costs due to its compromises in their general functionality, leading to a notorious trade-off between unlearning and retention. It motivates this paper to explore enhanced unlearning schemes that can mitigate this trade-off. Specifically, we propose Gradient Rectified Unlearning (GRU), an improved framework that regulates the directions of gradient updates during the unlearning procedure such that their side impacts on other, unrelated responses can be minimized. GRU is easy and general to implement, demonstrating practical effectiveness across a variety of well-established unlearning benchmarks.

In this work, we study online convex optimization with a fixed constraint function $g : \mathbb{R}^d \rightarrow \mathbb{R}$. Prior work on this problem has shown $O(\sqrt{T})$ regret and cumulative constraint satisfaction $\sum_{t=1}^{T} g(x_t) \leq 0$, while only accessing the constraint value and subgradient at the played actions $g(x_t), \partial g(x_t)$. Using the same constraint information, we show a stronger guarantee of anytime constraint satisfaction $g(x_t) \leq 0 \ \forall t \in [T]$, and matching $O(\sqrt{T})$ regret guarantees. These contributions are thanks to our approach of using Polyak feasibility steps to ensure constraint satisfaction, without sacrificing regret. Specifically, after each step of online gradient descent, our algorithm applies a subgradient descent step on the constraint function where the step-size is chosen according to the celebrated Polyak step-size. We further validate this approach with numerical experiments.

Neural network minima are often connected by curves along which train and test loss remain nearly constant, a phenomenon known as mode connectivity. While this property has enabled applications such as model merging and fine-tuning, its theoretical explanation remains unclear. We propose a new approach to exploring the connectedness of minima using parameter space symmetry. By linking the topology of symmetry groups to that of the minima, we derive the number of connected components of the minima of linear networks and show that skip connections reduce this number. We then examine when mode connectivity and linear mode connectivity hold or fail, using parameter symmetries which account for a significant part of the minimum. Finally, we provide explicit expressions for connecting curves in the minima induced by symmetry. Using the curvature of these curves, we derive conditions under which linear mode connectivity approximately holds. Our findings highlight the role of continuous symmetries in understanding the neural network loss landscape.

The field of mechanistic interpretability in pre-trained transformer models has demonstrated substantial evidence supporting the ''linear representation hypothesis'', which is the idea that high level concepts are encoded as vectors in the space of activations of a model. Studies also show that model generation behavior can be steered toward a given concept by adding the concept's vector to the corresponding activations. We show how to leverage these properties to build a form of logical implication into models, enabling transparent and interpretable adjustments that induce a chosen generation behavior in response to the presence of any given concept. Our method, Logical Implication Model Steering (LIMS), unlocks new hand-engineered reasoning capabilities by integrating neuro-symbolic logic into pre-trained transformer models.

Diffusion models, praised for their success in generative tasks, are increasingly being applied to robotics, demonstrating exceptional performance in behavior cloning. However, their slow generation process stemming from iterative denoising steps poses a challenge for real-time applications in resource-constrained robotics setups and dynamically changing environments. In this paper, we introduce the One-Step Diffusion Policy (OneDP), a novel approach that distills knowledge from pre-trained diffusion policies into a single-step action generator, significantly accelerating response times for robotic control tasks. We ensure the distilled generator closely aligns with the original policy distribution by minimizing the Kullback-Leibler (KL) divergence along the diffusion chain, requiring only $2\%$-$10\%$ additional pre-training cost for convergence. We evaluated OneDP on 6 challenging simulation tasks as well as 4 self-designed real-world tasks using the Franka robot. The results demonstrate that OneDP not only achieves state-of-the-art success rates but also delivers an order-of-magnitude improvement in inference speed, boosting action prediction frequency from 1.5 Hz to 62 Hz, establishing its potential for dynamic and computationally constrained robotic applications. A video demo is provided at our project page, and the code will be publicly available.

Most current precipitation nowcasting methods aim to capture the underlying spatiotemporal dynamics of precipitation systems by minimizing the mean square error (MSE). However, these methods often neglect effective constraints on the data distribution, leading to unsatisfactory prediction accuracy and image quality, especially for long forecast sequences. To address this limitation, we propose a precipitation nowcasting model incorporating perceptual constraints. This model reformulates precipitation nowcasting as a posterior MSE problem under such constraints. Specifically, we first obtain the posteriori mean sequences of precipitation forecasts using a precipitation estimator. Subsequently, we construct the transmission between distributions using rectified flow. To enhance the focus on distant frames, we design a frame sampling strategy that gradually increases the corresponding weights. We theoretically demonstrate the reliability of our solution, and experimental results on two publicly available radar datasets demonstrate that our model is effective and outperforms current state-of-the-art models.

The success of deep networks is crucially attributed to their ability to capture latent features within a representation space. In this work, we investigate whether the underlying learned features of a model can be efficiently retrieved through feedback from an agent, such as a large language model (LLM), in the form of relative triplet comparisons. These features may represent various constructs, including dictionaries in LLMs or components of a covariance matrix of Mahalanobis distances. We analyze the feedback complexity associated with learning a feature matrix in sparse settings. Our results establish tight bounds when the agent is permitted to construct activations and demonstrate strong upper bounds in sparse scenarios when the agent's feedback is limited to distributional information. We validate our theoretical findings through experiments on two distinct applications: feature recovery from Recursive Feature Machine-trained models and dictionary extraction from sparse autoencoders trained on Large Language Models.

Wearable devices record physiological and behavioral signals that can improve health predictions. While foundation models are increasingly used for such predictions, they have been primarily applied to low-level sensor data, despite behavioral data often being more informative due to their alignment with physiologically relevant timescales and quantities. We develop foundation models of such behavioral signals using over 2.5B hours of wearable data from 162K individuals, systematically optimizing architectures and tokenization strategies for this unique dataset. Evaluated on 57 health-related tasks, our model shows strong performance across diverse real-world applications including individual-level classification and time-varying health state prediction. The model excels in behavior-driven tasks like sleep prediction, and improves further when combined with representations of raw sensor data. These results underscore the importance of tailoring foundation model design to wearables and demonstrate the potential to enable new health applications.

Analyzing time series data is crucial to a wide spectrum of applications, including economics, online marketplaces, and human healthcare. In particular, time series classification plays an indispensable role in segmenting different phases in stock markets, predicting customer behavior, and classifying worker actions and engagement levels. These aspects contribute significantly to the advancement of automated decision-making and system optimization in real-world applications. However, there is a large consensus that time series data often suffers from domain shifts between training and test sets, which dramatically degrades the classification performance. Despite the success of (reversible) instance normalization in handling the domain shifts for time series regression tasks, its performance in classification is unsatisfactory. In this paper, we propose $\textit{FIC-TSC}$, a training framework for time series classification that leverages Fisher information as the constraint. We theoretically and empirically show this is an efficient and effective solution to guide the model converges toward flatter minima, which enhances its generalizability to distribution shifts. We rigorously evaluate our method on 30 UEA multivariate and 85 UCR univariate datasets. Our empirical results demonstrate the superiority of the proposed method over 14 recent state-of-the-art methods.

Recently, forecasting future abnormal events has emerged as an important scenario to tackle realworld necessities. However, the solution of predicting specific future time points when anomalies will occur, known as Anomaly Prediction (AP), remains under-explored. Existing methods dealing with time series data fail in AP, focusing only on immediate anomalies or failing to provide precise predictions for future anomalies. To address AP, we propose a novel framework called Anomaly to Prompt (A2P), comprised of Anomaly-Aware Forecasting (AAF) and Synthetic Anomaly Prompting (SAP). To enable the forecasting model to forecast abnormal time points, we adopt a strategy to learn the relationships of anomalies. For the robust detection of anomalies, our proposed SAP introduces a learnable Anomaly Prompt Pool (APP) that simulates diverse anomaly patterns using signal-adaptive prompt. Comprehensive experiments on multiple real-world datasets demonstrate the superiority of A2P over state-of-the-art methods, showcasing its ability to predict future anomalies.

In Amazon robotic warehouses, the destination-to-chute mapping problem is crucial for efficient package sorting. Often, however, this problem is complicated by uncertain and dynamic package induction rates, which can lead to increased package recirculation. To tackle this challenge, we introduce a Distributionally Robust Multi-Agent Reinforcement Learning (DRMARL) framework that learns a destination-to-chute mapping policy that is resilient to adversarial variations in induction rates. Specifically, DRMARL relies on group distributionally robust optimization (DRO) to learn a policy that performs well not only on average but also on each individual subpopulation of induction rates within the group that capture, for example, different seasonality or operation modes of the system. This approach is then combined with a novel contextual bandit-based estimator of the worst-case induction distribution for each state-action pair, significantly reducing the cost of exploration and thereby increasing the learning efficiency and scalability of our framework. Extensive simulations demonstrate that DRMARL achieves robust chute mapping in the presence of varying induction distributions, reducing package recirculation by an average of 80% in the simulation scenario.

Inverse generation problems, such as denoising without ground truth observations, is a critical challenge in many scientific inquiries and real-world applications. While recent advances in generative models like diffusion models, conditional flow matching, and consistency models achieved impressive results by casting generation as denoising problems, they cannot be directly used for inverse generation without access to clean data. Here we introduce Inverse Flow (IF), a novel framework that enables using these generative models for inverse generation problems including denoising without ground truth. Inverse Flow can be flexibly applied to nearly any continuous noise distribution and allows complex dependencies. We propose two algorithms for learning Inverse Flows, Inverse Flow Matching (IFM) and Inverse Consistency Model (ICM). Notably, to derive the computationally efficient, simulation-free inverse consistency model objective, we generalized consistency training to any forward diffusion processes or conditional flows, which have applications beyond denoising. We demonstrate the effectiveness of IF on synthetic and real datasets, outperforming prior approaches while enabling noise distributions that previous methods cannot support. Finally, we showcase applications of our techniques to fluorescence microscopy and single-cell genomics data, highlighting IF's utility in scientific problems. Overall, this work expands the applications of powerful generative models to inversion generation problems.