ICML 2025 Papers

The practical applications of diffusion models have been limited by the misalignment between generated images and corresponding text prompts. Recent studies have introduced direct preference optimization (DPO) to enhance the alignment of these models. However, the effectiveness of DPO is constrained by the issue of visual inconsistency, where the significant visual disparity between well-aligned and poorly-aligned images prevents diffusion models from identifying which factors contribute positively to alignment during fine-tuning. To address this issue, this paper introduces D-Fusion, a method to construct DPO-trainable visually consistent samples. On one hand, by performing mask-guided self-attention fusion, the resulting images are not only well-aligned, but also visually consistent with given poorly-aligned images. On the other hand, D-Fusion can retain the denoising trajectories of the resulting images, which are essential for DPO training. Extensive experiments demonstrate the effectiveness of D-Fusion in improving prompt-image alignment when applied to different reinforcement learning algorithms.

The ideal AI safety moderation system would be both structurally interpretable (so its decisions can be reliably explained) and steerable (to align to safety standards and reflect a community's values), which current systems fall short on. To address this gap, we present SafetyAnalyst, a novel AI safety moderation framework. Given an AI behavior, SafetyAnalyst uses chain-of-thought reasoning to analyze its potential consequences by creating a structured "harm-benefit tree," which enumerates harmful and beneficial *actions* and *effects* the AI behavior may lead to, along with *likelihood*, *severity*, and *immediacy* labels that describe potential impacts on *stakeholders*. SafetyAnalyst then aggregates all effects into a harmfulness score using 28 fully interpretable weight parameters, which can be aligned to particular safety preferences. We applied this framework to develop an open-source LLM prompt safety classification system, distilled from 18.5 million harm-benefit features generated by frontier LLMs on 19k prompts. On comprehensive benchmarks, we show that SafetyAnalyst (average F1=0.81) outperforms existing moderation systems (average F1$<$0.72) on prompt safety classification, while offering the additional advantages of interpretability, transparency, and steerability.

Linear attention offers the advantages of linear inference time and fixed memory usage compared to Softmax attention. However, training large-scale language models with linear attention from scratch remains prohibitively expensive and exhibits significant performance gaps compared to Softmax-based models. To address these challenges, we focus on transforming pre-trained Softmax-based language models into linear attention models. We unify mainstream linear attention methods using a **high-order QK integration theory** and a **multi-level vocabulary decomposition**. Specifically, the QK integration theory explains the efficacy of combining linear and sparse attention from the perspective of information collection across different frequency bands. The multi-level vocabulary decomposition exponentially expands memory capacity by recursively exploiting compression loss from compressed states. Through detailed error analysis, we demonstrate superior approximation of Softmax attention achieved by our approach. To further improve performance and reduce training costs, we adopt a **soft integration strategy** with attention scores, effectively combining a sliding window mechanism. With less than 100M tokens, our method fine-tunes models to achieve linear complexity while retaining 99\% of their original performance. Compared to state-of-the-art linear attention model and method, our approach improves MMLU scores by 1.2 percentage points with minimal fine-tuning. Furthermore, even without the sliding window mechanism, our method achieves state-of-the-art performance on all test sets with 10B tokens.

Multi-view clustering aims to improve the final performance by taking advantages of complementary and consistent information of all views. In real world, data samples with partially available information are common and the issue regarding the clustering for incomplete multi-view data is inevitably raised. To deal with the partial data with large scales, some fast clustering approaches for incomplete multi-view data have been presented. Despite the significant success, few of these methods pay attention to learning anchors with high quality in a unified framework for incomplete multi-view clustering, while ensuring the scalability for large-scale incomplete datasets. In addition, most existing approaches based on incomplete multi-view clustering ignore to build the relation between anchor graph and similarity matrix in symmetric nonnegative matrix factorization and then directly conduct graph partition based on the anchor graph to reduce the space and time consumption. In this paper, we propose a novel fast incomplete multi-view clustering method for the data with large scales, termed Fast Incomplete Multi-view clustering by flexible anchor Learning (FIML), where graph construction, anchor learning and graph partition are simultaneously integrated into a unified framework for fast incomplete multi-view clustering. To be specific, we learn a shared anchor graph to guarantee the consistency among multiple views and employ a adaptive weight coefficient to balance the impact for each view. The relation between anchor graph and similarity matrix in symmetric nonnegative matrix factorization can also be built, i.e., each entry in the anchor graph can characterize the similarity between the anchor and original data sample. We then adopt an alternative algorithm for solving the formulated problem. Experiments conducted on different datasets confirm the superiority of FIML compared with other clustering methods for incomplete multi-view data.

Many important phenomena in scientific fields like climate, neuroscience, and epidemiology are naturally represented as spatiotemporal gridded data with complex interactions. Inferring causal relationships from these data is a challenging problem compounded by the high dimensionality of such data and the correlations between spatially proximate points. We present SPACY (SPAtiotemporal Causal discoverY), a novel framework based on variational inference, designed to model latent time series and their causal relationships from spatiotemporal data. SPACY alleviates the high-dimensional challenge by discovering causal structures in the latent space. To aggregate spatially proximate, correlated grid points, we use spatial factors, parametrized by spatial kernel functions, to map observational time series to latent representations. Theoretically, we generalize the problem to a continuous spatial domain and establish identifiability when the observations arise from a nonlinear, invertible function of the product of latent series and spatial factors. Using this approach, we avoid assumptions that are often unverifiable, including those about instantaneous effects or sufficient variability. Empirically, SPACY outperforms state-of-the-art baselines on synthetic data, even in challenging settings where existing methods struggle, while remaining scalable for large grids. SPACY also identifies key known phenomena from real-world climate data. An implementation of SPACY is available at \url{https://github.com/Rose-STL-Lab/SPACY/}

Large Language Models (LLMs) are increasingly deployed in large-scale online services, enabling sophisticated applications. However, the computational overhead of generating key-value (KV) caches in the prefill stage presents a major bottleneck, particularly for long-context inputs. Prefix caching mitigates this issue by storing KV caches for reuse, reducing redundant computation. Despite its advantages, prefix caching suffers from high latency due to the limited I/O bandwidth of storage devices, constraining inference efficiency. To address this challenge, we introduce Cake, a novel KV cache loading system that optimally utilizes both computational and I/O resources in parallel. Cake employs a bidirectional scheduling strategy that dynamically balances KV cache computation and loading, ensuring efficient resource utilization. Additionally, Cake incorporates an adaptive scheduling mechanism that seamlessly integrates with non-prefix caching requests, improving system throughput and adapting to fluctuating resource availabilty. Through extensive evaluations across various hardware configurations, datasets, and storage conditions, Cake achieves on average 2.6× reduction in Time to First Token (TTFT) compared to compute-only and I/O-only methods. Our findings highlight Cake as an effective and practical solution for optimizing long-context LLM inference, bridging the gap between computation and I/O efficiency in large-scale AI deployments.

We present a novel method for efficiently computing optimal transport maps and Wasserstein barycenters in high-dimensional spaces. Our approach uses conditional normalizing flows to approximate the input distributions as invertible pushforward transformations from a common latent space. This makes it possible to directly solve the primal problem using gradient-based minimization of the transport cost, unlike previous methods that rely on dual formulations and complex adversarial optimization. We show how this approach can be extended to compute Wasserstein barycenters by solving a conditional variance minimization problem. A key advantage of our conditional architecture is that it enables the computation of barycenters for hundreds of input distributions, which was computationally infeasible with previous methods. Our numerical experiments illustrate that our approach yields accurate results across various high-dimensional tasks and compares favorably with previous state-of-the-art methods.

We address the problem of convex optimization with dueling feedback, where the goal is to minimize a convex function given a weaker form of \emph{dueling} feedback. Each query consists of two points and the dueling feedback returns a (noisy) single-bit binary comparison of the function values of the two queried points. The translation of the function values to the single comparison bit is through a \emph{transfer function}. This problem has been addressed previously for some restricted classes of transfer functions, but here we consider a very general transfer function class which includes all functions that admit a series expansion about the origin. Our main contribution is an efficient algorithm with convergence rate of $O(\epsilon^{-4p})$ for smooth convex functions, and an optimal rate of $\widetilde O(\epsilon^{-2p})$ when the objective is both smooth and strongly convex, where $p$ is the minimal degree (with a non-zero coefficient) in the transfer's series expansion about the origin.

Text-to-3D generation automates 3D content creation from textual descriptions, which offers transformative potential across various fields. However, existing methods often struggle to align generated content with human preferences, limiting their applicability and flexibility. To address these limitations, in this paper, we propose DreamDPO, an optimization-based framework that integrates human preferences into the 3D generation process, through direct preference optimization. Practically, DreamDPO first constructs pairwise examples, then validates their alignment with human preferences using reward or large multimodal models, and lastly optimizes the 3D representation with a preference-driven loss function. By leveraging relative preferences, DreamDPO reduces reliance on precise quality evaluations while enabling fine-grained controllability through preference-guided optimization. Experiments demonstrate that DreamDPO achieves state-of-the-art results, and provides higher-quality and more controllable 3D content compared to existing methods. The code and models will be open-sourced.

In the random-order model for online learning, the sequence of losses is chosen upfront by an adversary and presented to the learner after a random permutation. Any random-order input is *asymptotically* equivalent to a stochastic i.i.d.~one, but, for finite times, it may exhibit significant *non-stationarity*, which can hinder the performance of stochastic learning algorithms. While algorithms for adversarial inputs naturally maintain their regret guarantees in random order, simple no-regret algorithms exist for the stochastic model that fail against random-order instances. In this paper, we propose a general procedure to adapt stochastic learning algorithms to the random-order model without substantially affecting their regret guarantees. This allows us to recover improved regret bounds for prediction with delays, bandits with switching costs, and online learning with constraints. Finally, we investigate online classification and prove that, in random order, learnability is characterized by the VC dimension rather than by the Littlestone dimension, thus providing a further separation from the general adversarial model.

We study the problem of learning discrete latent variable causal structures from mixed-type observational data. Traditional methods, such as those based on the tensor rank condition, are designed to identify discrete latent structure models and provide robust identification bounds for discrete causal models. However, when observed variables—specifically, those representing the children of latent variables—are collected at various levels with continuous data types, the tensor rank condition is not applicable, limiting further causal structure learning for latent variables. In this paper, we consider a more general case where observed variables can be either continuous or discrete, and further allow for scenarios where multiple latent parents cause the same set of observed variables. We show that, under the completeness condition, it is possible to discretize the data in a way that satisfies the full-rank assumption required by the tensor rank condition. This enables the identifiability of discrete latent structure models within mixed-type observational data. Moreover, we introduce the two-sufficient measurement condition, a more general structural assumption under which the tensor rank condition holds and the underlying latent causal structure is identifiable by a proposed two-stage identification algorithm. Extensive experiments on both simulated and real-world data validate the effectiveness of our method.

Graph neural networks (GNNs) have shown promise in learning the ground-state electronic properties of materials, subverting *ab initio* density functional theory (DFT) calculations when the underlying lattices can be represented as small and/or repeatable unit cells (i.e., molecules and periodic crystals). Realistic systems are, however, non-ideal and generally characterized by higher structural complexity. As such, they require large (10+ Å) unit cells and thousands of atoms to be accurately described. At these scales, DFT becomes computationally prohibitive, making GNNs especially attractive. In this work, we present a strictly local equivariant GNN capable of learning the electronic Hamiltonian (**H**) of realistically extended materials. It incorporates an *augmented partitioning* approach that enables training on arbitrarily large structures while preserving local atomic environments beyond boundaries. We demonstrate its capabilities by predicting the electronic Hamiltonian of various systems with up to 3,000 nodes (atoms), 500,000+ edges, ~ 28 million orbital interactions (nonzero entries of **H**), and $\leq$0.53\% error in the eigenvalue spectra. Our work expands the applicability of current electronic property prediction methods to some of the most challenging cases encountered in computational materials science, namely systems with disorder, interfaces, and defects.

Accuracy and speed are critical in image editing tasks. Pan et al. introduced a drag-based framework using Generative Adversarial Networks, and subsequent studies have leveraged large-scale diffusion models. However, these methods often require over a minute per edit and exhibit low success rates. We present LightningDrag, which achieves high-quality drag-based editing in about one second on general images. By redefining drag-based editing as a conditional generation task, we eliminate the need for time-consuming latent optimization or gradient-based guidance. Our model is trained on large-scale paired video frames, capturing diverse motion (object translations, pose shifts, zooming, etc.) to significantly improve accuracy and consistency. Despite being trained only on videos, our model generalizes to local deformations beyond the training data (e.g., lengthening hair, twisting rainbows). Extensive evaluations confirm the superiority of our approach, and we will release both code and model.

The robustness of neural networks is crucial in safety-critical applications, where identifying a reliable input space is essential for effective model selection, robustness evaluation, and the development of reliable control strategies. Most existing robustness verification methods assess the worst-case output under the assumption that the input space is known. However, precisely identifying a verifiable input space $ \mathcal{C} $, where no adversarial examples exist, is challenging due to the possible high dimensionality, discontinuity, and non-convex nature of the input space. To address this challenge, we propose a novel framework, **LEVIS**, comprising **LEVIS-$\alpha$** and **LEVIS-$\beta$**. **LEVIS-$\alpha$** identifies a single, large verifiable ball that intersects at least two boundaries of a bounded region $ \mathcal{C} $, while **LEVIS-$\beta$** systematically captures the entirety of the verifiable space by integrating multiple verifiable balls. Our contributions are fourfold: we introduce a verification framework, **LEVIS**, incorporating two optimization techniques for computing nearest and directional adversarial points based on mixed-integer programming (MIP); to enhance scalability, we integrate complementary constrained (CC) optimization with a reduced MIP formulation, achieving up to a 17-fold reduction in runtime by approximating the verifiable region in a principled way; we provide a theoretical analysis characterizing the properties of the verifiable balls obtained through **LEVIS-$\alpha$**; and we validate our approach across diverse applications, including electrical power flow regression and image classification, demonstrating performance improvements and visualizing the geometric properties of the verifiable region.

The study of causal abstractions bridges two integral components of human intelligence: the ability to determine cause and effect, and the ability to interpret complex patterns into abstract concepts. Formally, causal abstraction frameworks define connections between complicated low-level causal models and simple high-level ones. One major limitation of most existing definitions is that they are not well-defined when considering lossy abstraction functions in which multiple low-level interventions can have different effects while mapping to the same high-level intervention (an assumption called the abstract invariance condition). In this paper, we introduce a new type of abstractions called projected abstractions that generalize existing definitions to accommodate lossy representations. We show how to construct a projected abstraction from the low-level model and how it translates equivalent observational, interventional, and counterfactual causal queries from low to high-level. Given that the true model is rarely available in practice we prove a new graphical criteria for identifying and estimating high-level causal queries from limited low-level data. Finally, we experimentally show the effectiveness of projected abstraction models in high-dimensional image settings.

While diffusion models generate high-quality images via probability flow, the theoretical understanding of this process remains incomplete. A key question is when probability flow converges to training samples or more general points on the data manifold. We analyze this by studying the probability flow of shallow ReLU neural network denoisers trained with minimal $\ell^2$ norm. For intuition, we introduce a simpler score flow and show that for orthogonal datasets, both flows follow similar trajectories, converging to a training point or a sum of training points. However, early stopping by the diffusion time scheduler allows probability flow to reach more general manifold points. This reflects the tendency of diffusion models to both memorize training samples and generate novel points that combine aspects of multiple samples, motivating our study of such behavior in simplified settings. We extend these results to obtuse simplex data and, through simulations in the orthogonal case, confirm that probability flow converges to a training point, a sum of training points, or a manifold point. Moreover, memorization decreases when the number of training samples grows, as fewer samples accumulate near training points.

The entropic-regularized optimal transport (OT) has gained massive attention in machine learning due to its ability to provide scalable solutions for OT-based tasks. However, most of the existing algorithms, including the Sinkhorn algorithm and its extensions, suffer from relatively slow convergence in many cases. More recently, some second-order methods have been proposed based on the idea of Hessian sparsification. Despite their promising results, they have two major issues: first, there is limited theoretical understanding on the effect of sparsification; second, in cases where the transport plan is dense, Hessian sparsification does not perform well. In this paper, we propose a new quasi-Newton method to address these problems. First, we develop new theoretical analyses to understand the benefits of Hessian sparsification, which lays the foundation for highly flexible sparsification schemes. Then we introduce an additional low-rank term in the approximate Hessian to better handle the dense case. Finally, the convergence properties of the proposed algorithm are rigorously analyzed, and various numerical experiments are conducted to demonstrate its improved performance in solving large-scale OT problems.

DNA-Encoded Libraries (DELs) represent a transformative technology in drug discovery, facilitating the high-throughput exploration of vast chemical spaces. Despite their potential, the scarcity of publicly available DEL datasets presents a bottleneck for the advancement of machine learning methodologies in this domain. To address this gap, we introduce KinDEL, one of the largest publicly accessible DEL datasets and the first one that includes binding poses from molecular docking experiments. Focused on two kinases, Mitogen-Activated Protein Kinase 14 (MAPK14) and Discoidin Domain Receptor Tyrosine Kinase 1 (DDR1), KinDEL includes 81 million compounds, offering a rich resource for computational exploration. Additionally, we provide comprehensive biophysical assay validation data, encompassing both on-DNA and off-DNA measurements, which we use to evaluate a suite of machine learning techniques, including novel structure-based probabilistic models. We hope that our benchmark, encompassing both 2D and 3D structures, will help advance the development of machine learning models for data-driven hit identification using DELs.

Large language models (LLMs) show potential as computer agents, enhancing productivity and software accessibility in multi-modal tasks. However, measuring agent performance in sufficiently realistic and complex environments becomes increasingly challenging as: (i) most benchmarks are limited to specific modalities/domains (e.g., text-only, web navigation, Q&A) and (ii) full benchmark evaluations are slow (on order of magnitude of multiple hours/days) given the multi-step sequential nature of tasks. To address these challenges, we introduce Windows Agent Arena: a general environment focusing exclusively on the Windows operating system (OS) where agents can operate freely within a real OS to use the same applications and tools available to human users when performing tasks. We create 150+ diverse tasks across representative domains that require agentic abilities in planning, screen understanding, and tool usage. Our benchmark is scalable and can be seamlessly parallelized for a full benchmark evaluation in as little as $20$ minutes. Our work not only speeds up the development and evaluation cycle of multi-modal agents, but also highlights and analyzes existing shortfalls in the agentic abilities of several multimodal LLMs as agents within the Windows computing environment---with the best achieving only a 19.5\% success rate compared to a human success rate of 74.5\%.