ICML 2025 论文列表

The real world naturally has dimensions of time and space. Therefore, estimating the counterfactual outcomes with spatial-temporal attributes is a crucial problem. However, previous methods are based on classical statistical models, which still have limitations in performance and generalization. This paper proposes a novel framework for estimating counterfactual outcomes with spatial-temporal attributes using the Transformer, exhibiting stronger estimation ability. Under mild assumptions, the proposed estimator within this framework is consistent and asymptotically normal. To validate the effectiveness of our approach, we conduct simulation experiments and real data experiments. Simulation experiments show that our estimator has a stronger estimation capability than baseline methods. Real data experiments provide a valuable conclusion to the causal effect of conflicts on forest loss in Colombia. The source code is available at this [URL](https://github.com/lihe-maxsize/DeppSTCI_Release_Version-master).

We examine the problem of learning sequential tasks from a single visual demonstration. A key challenge arises when demonstrations are temporally misaligned due to variations in timing, differences in embodiment, or inconsistencies in execution. Existing approaches treat imitation as a distribution-matching problem, aligning individual frames between the agent and the demonstration. However, we show that such frame-level matching fails to enforce temporal ordering or ensure consistent progress. Our key insight is that matching should instead be defined at the level of sequences. We propose that perfect matching occurs when one sequence successfully covers all the subgoals in the same order as the other sequence. We present ORCA (ORdered Coverage Alignment), a dense per-timestep reward function that measures the probability of the agent covering demonstration frames in the correct order. On temporally misaligned demonstrations, we show that agents trained with the ORCA reward achieve $4.5$x improvement ($0.11 \rightarrow 0.50$ average normalized returns) for Meta-world tasks and $6.6$x improvement ($6.55 \rightarrow 43.3$ average returns) for Humanoid-v4 tasks compared to the best frame-level matching algorithms. We also provide empirical analysis showing that ORCA is robust to varying levels of temporal misalignment. The project website is at https://portal-cornell.github.io/orca/

Satellite imagery is essential for Earth observation, enabling applications like crop yield prediction, environmental monitoring, and climate change assessment. However, integrating satellite imagery with climate data remains a challenge, limiting its utility for forecasting and scenario analysis. We introduce a novel dataset of 2.9 million Sentinel-2 images spanning 15 land cover types with corresponding climate records, forming the foundation for two satellite image generation approaches using fine-tuned Stable Diffusion 3 models. The first is a text-to-image generation model that uses textual prompts with climate and land cover details to produce realistic synthetic imagery for specific regions. The second leverages ControlNet for multi-conditional image generation, preserving spatial structures while mapping climate data or generating time-series to simulate landscape evolution. By combining synthetic image generation with climate and land cover data, our work advances generative modeling in remote sensing, offering realistic inputs for environmental forecasting and new possibilities for climate adaptation and geospatial analysis.

We derive a controlled generation objective within the framework of Variational Flow Matching (VFM), which casts flow matching as a variational inference problem. We demonstrate that controlled generation can be implemented two ways: (1) by way of end-to-end training of conditional generative models, or (2) as a Bayesian inference problem, enabling post hoc control of unconditional models without retraining. Furthermore, we establish the conditions required for equivariant generation and provide an equivariant formulation of VFM tailored for molecular generation, ensuring invariance to rotations, translations, and permutations. We evaluate our approach on both uncontrolled and controlled molecular generation, achieving state-of-the-art performance on uncontrolled generation and outperforming state-of-the-art models in controlled generation, both with end-to-end training and in the Bayesian inference setting. This work strengthens the connection between flow-based generative modeling and Bayesian inference, offering a scalable and principled framework for constraint-driven and symmetry-aware generation.

Recent advancements in data-driven weather forecasting models have delivered deterministic models that outperform the leading operational forecast systems based on traditional, physics-based models. However, these data-driven models are typically trained with a mean squared error loss function, which causes smoothing of fine scales through a ``double penalty'' effect. We develop a simple, parameter-free modification to this loss function that avoids this problem by separating the loss attributable to decorrelation from the loss attributable to spectral amplitude errors. Fine-tuning the GraphCast model with this new loss function results in sharp deterministic weather forecasts, an increase of the model's effective resolution from 1,250km to 160km, improvements to ensemble spread, and improvements to predictions of tropical cyclone strength and surface wind extremes.

Addressing reward design complexities in deep reinforcement learning is facilitated by knowledge transfer across different domains. To this end, we define \textit{reward translation} to describe the cross-domain reward transfer problem. However, current methods struggle with non-pairable and non-time-alignable incompatible MDPs. This paper presents an adaptable reward translation framework \textit{neural reward translation} featuring \textit{semi-alignable MDPs}, which allows efficient reward translation under relaxed constraints while handling the intricacies of incompatible MDPs. Given the inherent difficulty of directly mapping semi-alignable MDPs and transferring rewards, we introduce an indirect mapping method through reward machines, created using limited human input or LLM-based automated learning. Graph-matching techniques establish links between reward machines from distinct environments, thus enabling cross-domain reward translation within semi-alignable MDP settings. This broadens the applicability of DRL across multiple domains. Experiments substantiate our approach's effectiveness in tasks under environments with semi-alignable MDPs.

In-context learning (ICL) is a remarkable capability of pretrained transformers that allows models to generalize to unseen tasks after seeing only a few examples. We investigate empirically the conditions necessary on the pretraining distribution for ICL to emerge and generalize \emph{out-of-distribution}. Previous work has focused on the number of distinct tasks necessary in the pretraining dataset. Here, we use a different notion of task diversity to study the emergence of ICL in transformers trained on linear functions. We find that as task diversity increases, transformers undergo a transition from a specialized solution, which exhibits ICL only within the pretraining task distribution, to a solution which generalizes out of distribution to the entire task space. We also investigate the nature of the solutions learned by the transformer on both sides of the transition, and observe similar transitions in nonlinear regression problems. We construct a phase diagram to characterize how our concept of task diversity interacts with the number of pretraining tasks. In addition, we explore how factors such as the depth of the model and the dimensionality of the regression problem influence the transition.

As the space of causal sequence modeling architectures continues to grow, the need to develop a general framework for their analysis becomes increasingly important. With this aim, we draw insights from classical signal processing and control theory, to develop a quantitative measure of *memory utilization*: the internal mechanisms through which a model stores past information to produce future outputs. This metric, which we call ***effective state-size*** (ESS), is tailored to the fundamental class of systems with *input-invariant* and *input-varying linear operators*, encompassing a variety of computational units such as variants of attention, convolutions, and recurrences. Unlike prior work on memory utilization, which either relies on raw operator visualizations (e.g. attention maps), or simply the total *memory capacity* (i.e. cache size) of a model, our metrics provide highly interpretable and actionable measurements. In particular, we show how ESS can be leveraged to improve initialization strategies, inform novel regularizers and advance the performance-efficiency frontier through model distillation. Furthermore, we demonstrate that the effect of context delimiters (such as end-of-speech tokens) on ESS highlights cross-architectural differences in how large language models utilize their available memory to recall information. Overall, we find that ESS provides valuable insights into the dynamics that dictate memory utilization, enabling the design of more efficient and effective sequence models.

We derive exact upper and lower bounds for the cumulative distribution function (cdf) of the output of a neural network (NN) over its entire support subject to noisy (stochastic) inputs. The upper and lower bounds converge to the true cdf over its domain as the resolution increases. Our method applies to any feedforward NN using continuous monotonic piecewise twice continuously differentiable activation functions (e.g., ReLU, tanh and softmax) and convolutional NNs, which were beyond the scope of competing approaches. The novelty and instrumental tool of our approach is to bound general NNs with ReLU NNs. The ReLU NN-based bounds are then used to derive the upper and lower bounds of the cdf of the NN output. Experiments demonstrate that our method delivers guaranteed bounds of the predictive output distribution over its support, thus providing exact error guarantees, in contrast to competing approaches.

Conditional diffusion and flow models are effective for super-resolving small-scale details in natural images. However, in physical sciences such as weather, three major challenges arise: (i) spatially misaligned input-output distributions (PDEs at different resolutions lead to divergent trajectories), (ii) misaligned and distinct input-output channels (channel synthesis), (iii) several channels with diverse stochasticity scales (multiscale). To address these, we propose to first encode inputs into a latent base distribution that is closer to the target, then apply Flow Matching to generate small-scale physics. The encoder captures deterministic components, while Flow Matching adds stochastic details. To handle uncertainty in the deterministic part, we inject noise via an adaptive noise scaling mechanism, dynamically adjusted by maximum-likelihood estimates of the encoder’s predictions. Experiments on real-world weather data (including super-resolution from 25 km to 2 km scales in Taiwan) and in synthetic Kolmogorov flow datasets show that our proposed Adaptive Flow Matching (AFM) framework outperforms existing methods and produces better-calibrated ensembles.

This paper introduces Llavaguard, a suite of VLM-based vision safeguards that address the critical need for reliable tools in the era of large-scale data and models. To this end, we establish a novel open framework, describing a customizable safety taxonomy, data preprocessing, augmentation, and training setup. For teaching a VLM safeguard on safety, we further create a multimodal safety dataset with high-quality human expert annotations, where each image is labeled with a safety rating, category, and rationale. We also employ advanced augmentations to support context-specific assessments. The resulting Llavaguard models, ranging from 0.5B to 7B, serve as a versatile tool for evaluating the safety compliance of visual content against flexible policies. In comprehensive experiments, Llavaguard outperforms both state-of-the-art safeguards and VLMs in accuracy and in flexibly handling different policies. Additionally, we demonstrate Llavaguard's performance in two real-world applications: large-scale dataset annotation and moderation of text-to-image models. We make our entire framework, including the dataset, model weights, and training code, publicly available at https://ml-research.github.io/human-centered-genai/projects/llavaguard.

Reinforcement Learning (RL) optimizes Traffic Signal Control (TSC) to reduce congestion and emissions, but real-world TSC systems face challenges like adversarial attacks and missing data, leading to incorrect signal decisions and increased congestion. Existing methods, limited to offline data predictions, address only one issue and fail to meet TSC's dynamic, real-time needs. We propose RobustLight, a novel framework with an enhanced, plug-and-play diffusion model to improve TSC robustness against noise, missing data, and complex patterns by restoring attacked data. RobustLight integrates two algorithms to recover original data states without altering existing TSC platforms. Using a dynamic state infilling algorithm, it trains the diffusion model online. Experiments on real-world datasets show RobustLight improves recovery performance by up to 50.43\% compared to baseline scenarios. It effectively counters diverse adversarial attacks and missing data. The relevant datasets and code are available at Github.

State-space formulations allow for Gaussian process (GP) regression with linear-in-time computational cost in spatio-temporal settings, but performance typically suffers in the presence of outliers. In this paper, we adapt and specialise the *robust and conjugate GP (RCGP)* framework of Altamirano et al. (2024) to the spatio-temporal setting. In doing so, we obtain an outlier-robust spatio-temporal GP with a computational cost comparable to classical spatio-temporal GPs. We also overcome the three main drawbacks of RCGPs: their unreliable performance when the prior mean is chosen poorly, their lack of reliable uncertainty quantification, and the need to carefully select a hyperparameter by hand. We study our method extensively in finance and weather forecasting applications, demonstrating that it provides a reliable approach to spatio-temporal modelling in the presence of outliers.

Watermarking, the process by which Large Language Model (LLM) servers imbed an imperceptible signal at inference time in order to detect text generated by their own models, has grown in importance due to the significant improvements in natural language processing tasks by modern LLMs. Current approaches are often impractical due to generation latency, detection time, degradation in text quality, or robustness; such problems often arise due to the focus on token level watermarking, which ignores the inherent structure of text. In this work, we introduce a new scheme, GaussMark, that is simple and efficient to implement, has formal statistical guarantees, comes at no cost in generation latency, and embeds the watermark into the weights of the model itself, providing a structural watermark. Our approach is based on Gaussian independence testing and is motivated by recent empirical observations that minor additive corruptions to LLM weights can result in models of identical (or even improved) quality. We provide formal statistical bounds on the validity and power of our procedure and, through an extensive suite of experiments, demonstrate that GaussMark is reliable, efficient, relatively robust to corruption, and can be instantiated with essentially no loss in model quality.

In many scenarios of practical interest, labeled data from a target distribution are scarce while labeled data from a related source distribution are abundant. One particular setting of interest arises when the target label space is a subset of the source label space, leading to the framework of partial domain adaptation (PDA). Typical approaches to PDA involve minimizing a domain alignment term and a weighted empirical loss on the source data, with the aim of transferring knowledge between domains. However, a theoretical basis for this procedure is lacking, and in particular, most existing weighting schemes are heuristic. In this work, we derive generalization bounds for the PDA problem based on partial optimal transport. These bounds corroborate the use of the partial Wasserstein distance as a domain alignment term, and lead to theoretically motivated explicit expressions for the empirical source loss weights. Inspired by these bounds, we devise a practical algorithm for PDA, termed WARMPOT. Through extensive numerical experiments, we show that WARMPOT is competitive with recent approaches, and that our proposed weights improve on existing schemes.

Satisfiability Modulo Counting (SMC) is a recently proposed general language to reason about problems integrating statistical and symbolic Artificial Intelligence. An SMC problem is an extended SAT problem in which the truth values of a few Boolean variables are determined by probabilistic inference. Approximate solvers may return solutions that violate constraints. Directly integrating available SAT solvers and probabilistic inference solvers gives exact solutions but results in slow performance because of many back-and-forth invocations of both solvers. We propose KOCO-SMC, an integrated exact SMC solver that efficiently tracks lower and upper bounds in the probabilistic inference process. It enhances computational efficiency by enabling early estimation of probabilistic inference using only partial variable assignments, whereas existing methods require full variable assignments. In the experiment, we compare KOCO-SMC with currently available approximate and exact SMC solvers on large-scale datasets and real-world applications. The proposed KOCO-SMC finds exact solutions with much less time.

Characterizing the ground state properties of quantum systems is fundamental to capturing their behavior but computationally challenging. Recent advances in AI have introduced novel approaches, with diverse machine learning (ML) and deep learning (DL) models proposed for this purpose. However, the necessity and specific role of DL models in these tasks remain unclear, as prior studies often employ varied or impractical quantum resources to construct datasets, resulting in unfair comparisons. To address this, we systematically benchmark DL models against traditional ML approaches across three families of Hamiltonian, scaling up to $127$ qubits in three crucial ground-state learning tasks while enforcing equivalent quantum resource usage. Our results reveal that ML models often achieve performance comparable to or even exceeding that of DL approaches across all tasks. Furthermore, a randomization test demonstrates that measurement input features have minimal impact on DL models' prediction performance. These findings challenge the necessity of current DL models in many quantum system learning scenarios and provide valuable insights into their effective utilization.

K-Means clustering is a classical and effective unsupervised learning method attributed to its simplicity and efficiency. However, it faces notable challenges, including sensitivity to random initial centroid selection, a limited ability to discover the intrinsic manifold structures within nonlinear datasets, and difficulty in achieving balanced clustering in practical scenarios. To overcome these weaknesses, we introduce a novel framework for K-Means that leverages manifold learning. This approach eliminates the need for centroid calculation and utilizes a cluster indicator matrix to align the manifold structures, thereby enhancing clustering accuracy. Beyond the traditional Euclidean distance, our model incorporates Gaussian kernel distance, K-nearest neighbor distance, and low-pass filtering distance to effectively manage data that is not linearly separable. Furthermore, we introduce a balanced regularizer to achieve balanced clustering results. The detailed experimental results demonstrate the efficacy of our proposed methodology.

We introduce a novel resampling criterion using lift scores, for improving compositional generation in diffusion models. By leveraging the lift scores, we evaluate whether generated samples align with each single condition and then compose the results to determine whether the composed prompt is satisfied. Our key insight is that lift scores can be efficiently approximated using only the original diffusion model, requiring no additional training or external modules. We develop an optimized variant that achieves relatively lower computational overhead during inference while maintaining effectiveness. Through extensive experiments, we demonstrate that lift scores significantly improved the condition alignment for compositional generation across 2D synthetic data, CLEVR position tasks, and text-to-image synthesis. Our code is available at github.com/rainorangelemon/complift.