ICML 2025 Papers

Drag-based editing within pretrained diffusion model provides a precise and flexible way to manipulate foreground objects. Traditional methods optimize the input feature obtained from DDIM inversion directly, adjusting them iteratively to guide handle points towards target locations. However, these approaches often suffer from limited accuracy due to the low representation ability of the feature in motion supervision, as well as inefficiencies caused by the large search space required for point tracking. To address these limitations, we present DragLoRA, a novel framework that integrates LoRA (Low-Rank Adaptation) adapters into the drag-based editing pipeline. To enhance the training of LoRA adapters, we introduce an additional denoising score distillation loss which regularizes the online model by aligning its output with that of the original model. Additionally, we improve the consistency of motion supervision by adapting the input features using the updated LoRA, giving a more stable and accurate input feature for subsequent operations. Building on this, we design an adaptive optimization scheme that dynamically toggles between two modes, prioritizing efficiency without compromising precision. Extensive experiments demonstrate that DragLoRA significantly enhances the control precision and computational efficiency for drag-based image editing. The Codes of DragLoRA are available at: https://github.com/Sylvie-X/DragLoRA.

Structure-Based Drug Design (SBDD) is crucial for identifying bioactive molecules. Recent deep generative models are faced with challenges in geometric structure modeling. A major bottleneck lies in the twisted probability path of multi-modalities—continuous 3D positions and discrete 2D topologies—which jointly determine molecular geometries. By establishing the fact that noise schedules decide the Variational Lower Bound (VLB) for the twisted probability path, we propose VLB-Optimal Scheduling (VOS) strategy in this under-explored area, which optimizes VLB as a path integral for SBDD. Our model effectively enhances molecular geometries and interaction modeling, achieving state-of-the-art PoseBusters passing rate of 95.9\% on CrossDock, more than 10\% improvement upon strong baselines, while maintaining high affinities and robust intramolecular validity evaluated on held-out test set. Code is available at https://github.com/AlgoMole/MolCRAFT.

Recent advancements in time series forecasting have explored augmenting models with text or vision modalities to improve accuracy. While text provides contextual understanding, it often lacks fine-grained temporal details. Conversely, vision captures intricate temporal patterns but lacks semantic context, limiting the complementary potential of these modalities. To address this, we propose Time-VLM, a novel multimodal framework that leverages pre-trained Vision-Language Models (VLMs) to bridge temporal, visual, and textual modalities for enhanced forecasting. Our framework comprises three key components: (1) a Retrieval-Augmented Learner, which extracts enriched temporal features through memory bank interactions; (2) a Vision-Augmented Learner, which encodes time series as informative images; and (3) a Text-Augmented Learner, which generates contextual textual descriptions. These components collaborate with frozen pre-trained VLMs to produce multimodal embeddings, which are then fused with temporal features for final prediction. Extensive experiments demonstrate that Time-VLM achieves superior performance, particularly in few-shot and zero-shot scenarios, thereby establishing a new direction for multimodal time series forecasting. Code is available at https://github.com/CityMind-Lab/ICML25-TimeVLM.

Recent Diffusion models (DMs) advancements have explored incorporating the second-order diffusion Fisher information (DF), defined as the negative Hessian of log density, into various downstream tasks and theoretical analysis. However, current practices typically approximate the diffusion Fisher by applying auto-differentiation to the learned score network. This black-box method, though straightforward, lacks any accuracy guarantee and is time-consuming. In this paper, we show that the diffusion Fisher actually resides within a space spanned by the outer products of score and initial data. Based on the outer-product structure, we develop two efficient approximation algorithms to access the trace and matrix-vector multiplication of DF, respectively. These algorithms bypass the auto-differentiation operations with time-efficient vector-product calculations. Furthermore, we establish the approximation error bounds for the proposed algorithms. Experiments in likelihood evaluation and adjoint optimization demonstrate the superior accuracy and reduced computational cost of our proposed algorithms. Additionally, based on the novel outer-product formulation of DF, we design the first numerical verification experiment for the optimal transport property of the general PF-ODE deduced map.

Bridge models in image restoration construct a diffusion process from degraded to clear images. However, existing methods typically require training a bridge model from scratch for each specific type of degradation, resulting in high computational costs and limited performance. This work aims to efficiently leverage pretrained generative priors within existing image restoration bridges to eliminate this requirement. The main challenge is that standard generative models are typically designed for a diffusion process that starts from pure noise, while restoration tasks begin with a low-quality image, resulting in a mismatch in the state distributions between the two processes. To address this challenge, we propose a transition equation that bridges two diffusion processes with the same endpoint distribution. Based on this, we introduce the **IRBridge** framework, which enables the direct utilization of generative models within image restoration bridges, offering a more flexible and adaptable approach to image restoration. Extensive experiments on six image restoration tasks demonstrate that IRBridge efficiently integrates generative priors, resulting in improved robustness and generalization performance. Code will be available at GitHub.

In the rapidly growing literature on explanation algorithms, it often remains unclear what precisely these algorithms are for and how they should be used. In this position paper, we argue for a novel and pragmatic perspective: Explainable machine learning needs to recognize its parallels with applied statistics. Concretely, explanations are statistics of high-dimensional functions, and we should think about them analogously to traditional statistical quantities. Among others, this implies that we must think carefully about the matter of interpretation, or how the explanations relate to intuitive questions that humans have about the world. The fact that this is scarcely being discussed in research papers is one of the main drawbacks of the current literature. Moving forward, the analogy between explainable machine learning and applied statistics provides a fruitful way for how research practices can be improved.

Out-of-distribution (OOD) detection is essential for enhancing the robustness and security of deep learning models in unknown and dynamic data environments. Gradient-based OOD detection methods, such as GAIA, analyse the explanation pattern representations of in-distribution (ID) and OOD samples by examining the sensitivity of model outputs w.r.t. model inputs, resulting in superior performance compared to traditional OOD detection methods. However, we argue that the non-zero gradient behaviors of OOD samples do not exhibit significant distinguishability, especially when ID samples are perturbed by random perturbations in high-dimensional spaces, which negatively impacts the accuracy of OOD detection. In this paper, we propose a novel OOD detection method called \textbf{S \& I} based on layer \textbf{S}plitting and gradient \textbf{I}ntegration via Adversarial Gradient Attribution. Specifically, our approach involves splitting the model's intermediate layers and iteratively updating adversarial examples layer-by-layer. We then integrate the attribution gradients from each intermediate layer along the attribution path from adversarial examples to the actual input, yielding true explanation pattern representations for both ID and OOD samples. Experiments demonstrate that our S \& I algorithm achieves state-of-the-art results, with the average FPR95 of 29.05\% (ResNet34)/38.61\% (WRN40) and 37.31\% (BiT-S) on the CIFAR100 and ImageNet benchmarks, respectively. Our code is available at: https://github.com/LMBTough/S-I}{https://github.com/LMBTough/S-I

Multimodal Reward Models (MM-RMs) are crucial for aligning Large Language Models (LLMs) with human preferences, particularly as LLMs increasingly interact with multimodal data. However, we find that MM-RMs trained on existing datasets often struggle to generalize to out-of-distribution data due to their reliance on unimodal spurious correlations, primarily text-only shortcuts within the training distribution, which prevents them from leveraging true multimodal reward functions. To address this, we introduce a Shortcut-aware MM-RM learning algorithm that mitigates this issue by dynamically reweighting training samples, shifting the distribution toward better multimodal understanding, and reducing dependence on unimodal spurious correlations. Our experiments demonstrate significant improvements in generalization, downstream task performance, and scalability, establishing a more robust framework for multimodal reward modeling. Our source code is provided on https://github.com/alignrm/Generalizable-MM-RM.

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.

This paper studies the complexity and optimality of Follow-the-Perturbed-Leader (FTPL) policy in the $K$-armed bandit problems. FTPL is a promising policy that achieves the Best-of-Both-Worlds (BOBW) guarantee without solving an optimization problem unlike Follow-the-Regularized-Leader (FTRL). However, FTPL needs a procedure called geometric resampling to estimate the loss, which needs $O(K^2)$ per-round average complexity, usually worse than that of FTRL. To address this issue, we propose a novel technique, which we call Conditional Geometric Resampling (CGR), for unbiased loss estimation applicable to general perturbation distributions. CGR reduces the average complexity to $O(K\log K)$ without sacrificing the regret bounds. We also propose a biased version of CGR that can control the worst-case complexity while keeping the BOBW guarantee for a certain perturbation distribution. We confirm through experiments that CGR does not only significantly improve the average and worst-case runtime but also achieve better regret thanks to the stable loss estimation.

Compositional generalization is a crucial step towards developing data-efficient intelligent machines that generalize in human-like ways. In this work, we tackle a challenging form of distribution shift, termed compositional shift, where some attribute combinations are completely absent at training but present in the test distribution. This shift tests the model's ability to generalize compositionally to novel attribute combinations in discriminative tasks. We model the data with flexible additive energy distributions, where each energy term represents an attribute, and derive a simple alternative to empirical risk minimization termed compositional risk minimization (CRM). We first train an additive energy classifier to predict the multiple attributes and then adjust this classifier to tackle compositional shifts. We provide an extensive theoretical analysis of CRM, where we show that our proposal extrapolates to special affine hulls of seen attribute combinations. Empirical evaluations on benchmark datasets confirms the improved robustness of CRM compared to other methods from the literature designed to tackle various forms of subpopulation shifts.

Conventional wisdom suggests that autoregressive models are used to process discrete data. When applied to continuous modalities such as visual data, Visual AutoRegressive modeling (VAR) typically resorts to quantization-based approaches to cast the data into a discrete space, which can introduce significant information loss. To tackle this issue, we introduce a Continuous VAR framework that enables direct visual autoregressive generation without vector quantization. The underlying theoretical foundation is strictly proper scoring rules, which provide powerful statistical tools capable of evaluating how well a generative model approximates the true distribution. Within this framework, all we need is to select a strictly proper score and set it as the training objective to optimize. We primarily explore a class of training objectives based on the energy score, which is likelihood-free and thus overcomes the difficulty of making probabilistic predictions in the continuous space. Previous efforts on continuous autoregressive generation, such as GIVT and diffusion loss, can also be derived from our framework using other strictly proper scores. Source code: \url{https://github.com/shaochenze/EAR}.

Combining algorithms is one of the key techniques in learning-augmented algorithms. We consider the following problem: We are given $\ell$ heuristics for Metrical Task Systems (MTS), where each might be tailored to a different type of input instances. While processing an input instance received online, we are allowed to query the action of only one of the heuristics at each time step. Our goal is to achieve performance comparable to the best of the given heuristics. The main difficulty of our setting comes from the fact that the cost paid by a heuristic at time $t$ cannot be estimated unless the same heuristic was also queried at time $t-1$. This is related to Bandit Learning against memory bounded adversaries (Arora et al., 2012). We show how to achieve regret of $O(\text{OPT}^{2/3})$ and prove a tight lower bound based on the construction of Dekel et al. (2013).

LLaMA-Adapter has recently emerged as an efficient fine-tuning technique for LLaMA models, leveraging zero-initialized attention to stabilize training and enhance performance. However, despite its empirical success, the theoretical foundations of zero-initialized attention remain largely unexplored. In this paper, we provide a rigorous theoretical analysis, establishing a connection between zero-initialized attention and mixture-of-expert models. We prove that both linear and non-linear prompts, along with gating functions, can be optimally estimated, with non-linear prompts offering greater flexibility for future applications. Empirically, we validate our findings on the open LLM benchmarks, demonstrating that non-linear prompts outperform linear ones. Notably, even with limited training data, both prompt types consistently surpass vanilla attention, highlighting the robustness and adaptability of zero-initialized attention.

Language models (LMs) have shown impressive performance on tasks within their training distribution, but often struggle with structurally novel tasks even when given a small number of in-context task examples. We investigate the effectiveness of test-time training (TTT)—temporarily updating model parameters during inference using a loss derived from input data—as a mechanism for improving LMs' reasoning and few-shot learning capabilities. On the Abstraction and Reasoning Corpus (ARC), performing TTT with in-context examples yields up to $6\times$ higher accuracy compared to fine-tuned baselines—reaching $53.0\%$ on the public validation set with an 8B-parameter LM and $61.9\%$ when ensembled with program-synthesis methods, matching average human performance. On BIG-Bench Hard (BBH), TTT on in-context examples surpasses standard few-shot prompting in the $10$-shot setting by $7.3$ percentage points ($50.5\%$ to $57.8\%$). Our findings highlight the limitations of in-context learning for novel tasks and demonstrate the potential of test-time training to enhance language model adaptability.

This position paper argues that, in order to understand AI, we cannot rely on our existing vocabulary of human words. Instead, we should strive to develop neologisms: new words that represent precise human concepts that we want to teach machines, or machine concepts that we need to learn. We start from the premise that humans and machines have differing concepts. This means interpretability can be framed as a communication problem: humans must be able to reference and control machine concepts, and communicate human concepts to machines. Creating a shared human-machine language through developing neologisms, we believe, could solve this communication problem. Successful neologisms achieve a useful amount of abstraction: not too detailed, so they’re reusable in many contexts, and not too high-level, so they convey precise information. As a proof of concept, we demonstrate how a “length neologism” enables controlling LLM response length, while a “diversity neologism” allows sampling more variable responses. Taken together, we argue that we cannot understand AI using our existing vocabulary, and expanding it through neologisms creates opportunities for both controlling and understanding machines better.

Transformers excel at discovering patterns in sequential data, yet their fundamental limitations and learning mechanisms remain crucial topics of investigation. In this paper, we study the ability of Transformers to learn pseudo-random number sequences from linear congruential generators (LCGs), defined by the recurrence relation $x_{t+1} = a x_t + c \\;\mathrm{mod}\\; m$. We find that with sufficient architectural capacity and training data variety, Transformers can perform in-context prediction of LCG sequences with unseen moduli ($m$) and parameters ($a,c$). By analyzing the embedding layers and attention patterns, we uncover how Transformers develop algorithmic structures to learn these sequences in two scenarios of increasing complexity. First, we investigate how Transformers learn LCG sequences with unseen ($a, c$) but fixed modulus; and demonstrate successful learning up to $m = 2^{32}$. We find that models learn to factorize $m$ and utilize digit-wise number representations to make sequential predictions. In the second, more challenging scenario of unseen moduli, we show that Transformers can generalize to unseen moduli up to $m_{\text{test}} = 2^{16}$. In this case, the model employs a two-step strategy: first estimating the unknown modulus from the context, then utilizing prime factorizations to generate predictions. For this task, we observe a sharp transition in the accuracy at a critical depth $d= 3$. We also find that the number of in-context sequence elements needed to reach high accuracy scales sublinearly with the modulus.

Recent years have seen significant progress in developing spiking neural networks (SNNs) as a potential solution to the energy challenges posed by conventional artificial neural networks (ANNs). However, our theoretical understanding of SNNs remains relatively limited compared to the ever-growing body of literature on ANNs. In this paper, we study a discrete-time model of SNNs based on leaky integrate-and-fire (LIF) neurons, referred to as discrete-time LIF-SNNs, a widely used framework that still lacks solid theoretical foundations. We demonstrate that discrete-time LIF-SNNs realize piecewise constant functions defined on polyhedral regions, and more importantly, we quantify the network size required to approximate continuous functions. Moreover, we investigate the impact of latency (number of time steps) and depth (number of layers) on the complexity of the input space partitioning induced by discrete-time LIF-SNNs. Our analysis highlights the importance of latency and contrasts these networks with ANNs that use piecewise linear activation functions. Finally, we present numerical experiments to support our theoretical findings.

Process reward models (PRMs) provide more nuanced supervision compared to outcome reward models (ORMs) for optimizing policy models, positioning them as a promising approach to enhancing the capabilities of LLMs in complex reasoning tasks. Recent efforts have advanced PRMs from step-level to token-level granularity by integrating reward modeling into the training of generative models, with reward scores derived from token generation probabilities. However, the conflict between generative language modeling and reward modeling may introduce instability and lead to inaccurate credit assignments. To address this challenge, we revisit token-level reward assignment by decoupling reward modeling from language generation and derive a token-level reward model through the optimization of a discriminative policy, termed the Q-function Reward Model (Q-RM). We theoretically demonstrate that Q-RM explicitly learns token-level Q-functions from preference data without relying on fine-grained annotations. In our experiments, Q-RM consistently outperforms all baseline methods across various benchmarks. For example, when integrated into PPO/REINFORCE algorithms, Q-RM enhances the average Pass@1 score by 5.85/4.70 points on mathematical reasoning tasks compared to the ORM baseline, and by 4.56/5.73 points compared to the token-level PRM counterpart. Moreover, reinforcement learning with Q-RM significantly enhances training efficiency, achieving convergence 12× faster than ORM on GSM8K and 11× faster than step-level PRM on MATH. Code and data are available at https://github.com/homzer/Q-RM.