ICLR 2025 论文列表

Despite extensive research efforts focused on Out-of-Distribution (OOD) detection on images, OOD detection on nodes in graph learning remains underexplored. The dependence among graph nodes hinders the trivial adaptation of existing approaches on images that assume inputs to be i.i.d. sampled, since many unique features and challenges specific to graphs are not considered, such as the heterophily issue. Recently, GNNSafe, which considers node dependence, adapted energy-based detection to the graph domain with state-of-the-art performance, however, it has two serious issues: 1) it derives node energy from classification logits without specifically tailored training for modeling data distribution, making it less effective at recognizing OOD data; 2) it highly relies on energy propagation, which is based on homophily assumption and will cause significant performance degradation on heterophilic graphs, where the node tends to have dissimilar distribution with its neighbors. To address the above issues, we suggest training Energy-based Models (EBMs) by Maximum Likelihood Estimation (MLE) to enhance data distribution modeling and removing energy propagation to overcome the heterophily issues. However, training EBMs via MLE requires performing Markov Chain Monte Carlo (MCMC) sampling on both node feature and node neighbors, which is challenging due to the node interdependence and discrete graph topology. To tackle the sampling challenge, we introduce Decoupled Graph Energy-based Model (DeGEM), which decomposes the learning process into two parts—a graph encoder that leverages topology information for node representations and an energy head that operates in latent space. Additionally, we propose a Multi-Hop Graph encoder (MH) and Energy Readout (ERo) to enhance node representation learning, Conditional Energy (CE) for improved EBM training, and Recurrent Update for the graph encoder and energy head to promote each other. This approach avoids sampling adjacency matrices and removes the need for energy propagation to extract graph topology information. Extensive experiments validate that DeGEM, without OOD exposure during training, surpasses previous state-of-the-art methods, achieving an average AUROC improvement of 6.71% on *homophilic* graphs and 20.29% on *heterophilic* graphs, and even outperform methods trained with OOD exposure. Our code is available at: [https://github.com/draym28/DeGEM](https://github.com/draym28/DeGEM).

Spatial intelligence is the ability of a machine to perceive, reason, and act in three dimensions within space and time. Recent advancements in large-scale auto-regressive models have demonstrated remarkable capabilities across various reasoning tasks. However, these models often struggle with fundamental aspects of spatial reasoning, particularly in answering questions like "Where am I?" and "What will I see?". While some attempts have been done, existing approaches typically treat them as separate tasks, failing to capture their interconnected nature. In this paper, we present **G**enerative **S**patial **T**ransformer (GST), a novel auto-regressive framework that jointly addresses spatial localization and view prediction. Our model simultaneously estimates the camera pose from a single image and predicts the view from a new camera pose, effectively bridging the gap between spatial awareness and visual prediction. The proposed innovative camera tokenization method enables the model to learn the joint distribution of 2D projections and their corresponding spatial perspectives in an auto-regressive manner. This unified training paradigm demonstrates that joint optimization of pose estimation and novel view synthesis leads to improved performance in both tasks, for the first time, highlighting the inherent relationship between spatial awareness and visual prediction.

Algorithmic Recourse provides recommendations to individuals who are adversely impacted by automated model decisions, on how to alter their profiles to achieve a favorable outcome. Effective recourse methods must balance three conflicting goals: proximity to the original profile to minimize cost, plausibility for realistic recourse, and validity to ensure the desired outcome. We show that existing methods train for these objectives separately and then search for recourse through a joint optimization over the recourse goals during inference, leading to poor recourse recommendations. We introduce GenRe, a generative recourse model designed to train the three recourse objectives jointly. Training such generative models is non-trivial due to lack of direct recourse supervision. We propose efficient ways to synthesize such supervision and further show that GenRe's training leads to a consistent estimator. Unlike most prior methods, that employ non-robust gradient descent based search during inference, GenRe simply performs a forward sampling over the generative model to produce minimum cost recourse, leading to superior performance across multiple metrics. We also demonstrate GenRe provides the best trade-off between cost, plausibility and validity, compared to state-of-art baselines. Our code is available at: https://github.com/prateekgargX/genre

The Sinkhorn algorithm, based on Entropic Regularized Optimal Transport (OT), has garnered significant attention due to its computational efficiency enabled by GPU-friendly matrix-vector multiplications. However, vanilla OT primarily deals with computations between the source and target nodes in a bipartite graph, limiting its practical application in real-world transportation scenarios. In this paper, we introduce the concept of Optimal Flow Transport (OFT) as an extension, where we consider a more general graph setting and the marginal constraints in vanilla OT are replaced by flow balance constraints. To obtain solutions, we incorporate entropic regularization into the OFT and introduce virtual flows for individual nodes to tackle the issue of potentially numerous isolated nodes lacking flow passages. Our proposition, the OFT-Sinkhorn algorithm, utilizes GPU-friendly matrix iterations to maintain flow balance constraints and minimize the objective function, and theoretical results for global convergence is also proposed in this paper. Furthermore, we enhance OFT by introducing capacity constraints on nodes and edges, transforming the OFT problem into a minimum-cost flow problem. We then present the Capacity-Constrained EOFT-Sinkhorn algorithm and compare it with the traditional Minimum cost flow (MCF) algorithm, showing that our algorithm is quite efficient for calculation. In particular, our EOFT-Sinkhorn is evaluated on high-precision and integer-precision MCF problems with different scales from one hundred to five thousand size, exhibiting significant time efficiency and the ability to approximate optimal solutions.

For safety reasons, large language models (LLMs) are trained to refuse harmful user instructions, such as assisting dangerous activities. We study an open question in this work: does the desired safety refusal, typically enforced in chat contexts, generalize to non-chat and agentic use cases? Unlike chatbots, LLM agents equipped with general-purpose tools, such as web browsers and mobile devices, can directly influence the real world, making it even more crucial to refuse harmful instructions. In this work, we primarily focus on red-teaming browser agents – LLMs that leverage information via web browsers. To this end, we introduce Browser Agent Red teaming Toolkit (BrowserART), a comprehensive test suite designed specifically for red-teaming browser agents. BrowserART consists of 100 diverse browser-related harmful behaviors (including original behaviors and ones sourced from HarmBench (Mazeika et al., 2024) and AirBench 2024 (Zeng et al., 2024b)) across both synthetic and real websites. Our empirical study on state-of-the-art browser agents reveals that while the backbone LLM refuses harmful instructions as a chatbot, the corresponding agent does not. Moreover, attack methods designed to jailbreak refusal-trained LLMs in the chat settings transfer effectively to browser agents. With human rewrites, GPT-4o and o1-preview -based browser agents pursued 98 and 63 harmful behaviors (out of 100), respectively. Therefore, simply ensuring LLM’s refusal to harmful instruc- tions in chats is not sufficient to ensure that the downstream agents are safe. We publicly release BrowserART and call on LLM developers, policymakers, and agent developers to collaborate on improving agent safety.

Recent advances in protein backbone generation have achieved promising results under structural, functional, or physical constraints. However, existing methods lack the flexibility for precise topology control, limiting navigation of the backbone space. We present $\textbf{ProtPainter}$, a diffusion-based approach for generating protein backbones conditioned on 3D curves. ProtPainter follows a two-stage process: curve-based sketching and sketch-guided backbone generation. For the first stage, we propose $\textbf{CurveEncoder}$, which predicts secondary structure annotations from a curve to parametrize sketch generation. For the second stage, the sketch guides the generative process in Denoising Diffusion Probabilistic Modeling (DDPM) to generate backbones. During the process, we further introduce a fusion scheduling scheme, Helix-Gating, to control the scaling factors. To evaluate, we propose the first benchmark for topology-conditioned protein generation, introducing Protein Restoration Task and a new metric, self-consistency Topology Fitness (scTF). Experiments demonstrate ProtPainter's ability to generate topology-fit (scTF $>$ 0.8) and designable (scTM $>$ 0.5) backbones, with drawing and dragging tasks showcasing its flexibility and versatility.

Masked autoencoders (MAEs) represent a prominent self-supervised learning paradigm in computer vision. Despite their empirical success, the underlying mechanisms of MAEs remain insufficiently understood. Recent studies have attempted to elucidate the functioning of MAEs through contrastive learning and feature representation analysis, yet these approaches often provide only implicit insights. In this paper, we propose a new perspective for understanding MAEs by leveraging the information bottleneck principle in information theory. Our theoretical analyses reveal that optimizing the latent features to balance relevant and irrelevant information is key to improving MAE performance. Building upon our proofs, we introduce MI-MAE, a novel method that optimizes MAEs through mutual information maximization and minimization. By enhancing latent features to retain maximal relevant information between them and the output, and minimizing irrelevant information between them and the input, our approach achieves better performance. Extensive experiments on standard benchmarks show that MI-MAE significantly outperforms MAE models in tasks such as image classification, object detection, and semantic segmentation. Our findings validate the theoretical framework and highlight the practical advantages of applying the information bottleneck principle to MAEs, offering deeper insights for developing more powerful self-supervised learning models.

While message passing neural networks (MPNNs) have convincing success in a range of applications, they exhibit limitations such as the oversquashing problem and their inability to capture long-range interactions. Augmenting MPNNs with a virtual node (VN) removes the locality constraint of the layer aggregation and has been found to improve performance on a range of benchmarks. We provide a comprehensive theoretical analysis of the role of VNs and benefits thereof, through the lenses of oversquashing and sensitivity analysis. First, we characterize, precisely, how the improvement afforded by VNs on the mixing abilities of the network and hence in mitigating oversquashing, depends on the underlying topology. We then highlight that, unlike Graph-Transformers (GTs), classical instantiations of the VN are often constrained to assign uniform importance to different nodes. Consequently, we propose a variant of VN with the same computational complexity, which can have different sensitivity to nodes based on the graph structure. We show that this is an extremely effective and computationally efficient baseline for graph-level tasks.

We consider a class of conditional forward-backward diffusion models for conditional generative modeling, that is, generating new data given a covariate (or control variable). To formally study the theoretical properties of these conditional generative models, we adopt a statistical framework of distribution regression to characterize the large sample properties of the conditional distribution estimators induced by these conditional forward-backward diffusion models. Here, the conditional distribution of data is assumed to smoothly change over the covariate. In particular, our derived convergence rate is minimax-optimal under the total variation metric within the regimes covered by the existing literature. Additionally, we extend our theory by allowing both the data and the covariate variable to potentially admit a low-dimensional manifold structure. In this scenario, we demonstrate that the conditional forward-backward diffusion model can adapt to both manifold structures, meaning that the derived estimation error bound (under the Wasserstein metric) depends only on the intrinsic dimensionalities of the data and the covariate.

Statistical watermarking techniques are well-established for sequentially decoded language models (LMs). However, these techniques cannot be directly applied to order-agnostic LMs, as the tokens in order-agnostic LMs are not generated sequentially. In this work, we introduce PATTERN-MARK, a pattern-based watermarking framework specifically designed for order-agnostic LMs. We develop a Markov-chain-based watermark generator that produces watermark key sequences with high-frequency key patterns. Correspondingly, we propose a statistical pattern-based detection algorithm that recovers the key sequence during detection and conducts statistical tests based on the count of high-frequency patterns. Our extensive evaluations on order-agnostic LMs, such as ProteinMPNN and CMLM, demonstrate PATTERN-MARK’s enhanced detection efficiency, generation quality, and robustness, positioning it as a superior watermarking technique for order-agnostic LMs.

Current approaches to genomic sequence modeling often struggle to align the inductive biases of machine learning models with the evolutionarily-informed structure of biological systems. To this end, we formulate a novel application of hyperbolic CNNs that exploits this structure, enabling more expressive DNA sequence representations. Our strategy circumvents the need for explicit phylogenetic mapping while discerning key properties of sequences pertaining to core functional and regulatory behavior. Across 37 out of 42 genome interpretation benchmark datasets, our hyperbolic models outperform their Euclidean equivalents. Notably, our approach even surpasses state-of-the-art performance on seven GUE benchmark datasets, consistently outperforming many DNA language models while using orders of magnitude fewer parameters and avoiding pretraining. Our results include a novel set of benchmark datasets---the Transposable Elements Benchmark---which explores a major but understudied component of the genome with deep evolutionary significance. We further motivate our work by exploring how our hyperbolic models recognize genomic signal under various data-generating conditions and by constructing an empirical method for interpreting the hyperbolicity of dataset embeddings. Throughout these assessments, we find persistent evidence highlighting the potential of our hyperbolic framework as a robust paradigm for genome representation learning. Our code and benchmark datasets are available at https://github.com/rrkhan/HGE.

Recent advances in language model (LM) agents and function calling have enabled autonomous, feedback-driven systems to solve problems across various digital domains. To better understand the unique limitations of LM agents, we introduce RefactorBench, a benchmark consisting of 100 large handcrafted multi-file refactoring tasks in popular open-source repositories. Solving tasks within RefactorBench requires thorough exploration of dependencies across multiple files and strong adherence to relevant instructions. Every task is defined by 3 natural language instructions of varying specificity and is mutually exclusive, allowing for the creation of longer combined tasks on the same repository. Baselines on RefactorBench reveal that current LM agents struggle with simple compositional tasks, solving only 22\% of tasks with base instructions, in contrast to a human developer with short time constraints solving 87\%. Through trajectory analysis, we identify various unique failure modes of LM agents, and further explore the failure mode of tracking past actions. By adapting a baseline agent to condition on representations of state, we achieve a 43.9\% improvement in solving RefactorBench tasks. We further extend our state-aware approach to encompass entire digital environments and outline potential directions for future research. RefactorBench aims to support the study of LM agents by providing a set of real-world, multi-hop tasks within the realm of code.

We develop a new method for generating prediction sets that combines the flexibility of conformal methods with an estimate of the conditional distribution $\textup{P}_{Y \mid X}$. Existing methods, such as conformalized quantile regression and probabilistic conformal prediction, usually provide only a marginal coverage guarantee. In contrast, our approach extends these frameworks to achieve approximately conditional coverage, which is crucial for many practical applications. Our prediction sets adapt to the behavior of the predictive distribution, making them effective even under high heteroscedasticity. While exact conditional guarantees are infeasible without assumptions on the underlying data distribution, we derive non-asymptotic bounds that depend on the total variation distance of the conditional distribution and its estimate. Using extensive simulations, we show that our method consistently outperforms existing approaches in terms of conditional coverage, leading to more reliable statistical inference in a variety of applications.

Large Language Models (LLMs) are increasingly being used in workflows involving generating content to be consumed by humans (*e.g.,* marketing) and also in directly interacting with humans (*e.g.,* through chatbots). The development of such systems that are capable of generating verifiably persuasive messages presents both opportunities and challenges for society. On the one hand, such systems could positively impact domains like advertising and social good, such as addressing drug addiction, and on the other, they could be misused for spreading misinformation and shaping political opinions. To channel LLMs' impact on society, we need to develop systems to measure and benchmark their persuasiveness. With this motivation, we introduce **PersuasionBench** and **PersuasionArena**, the first large-scale benchmark and arena containing a battery of tasks to automatically measure the simulative and generative persuasion abilities of large language models. We introduce **transsuasion** (trans = carrying across, suasion = the act of persuading), a novel task of transforming non-persuasive language into persuasive content while preserving other factors determining persuasiveness (sender, receiver, time, and channel). Our findings indicate that the simulative persuasion capabilities of LLMs are barely above random; however, their generative persuasion capabilities are much better. For instance, GPT-4o loses only 36% of the time when playing against the best human persuader. Further, we find that LLMs' persuasiveness correlates positively with model size, but smaller models can also be made to have a higher persuasiveness than much larger models. Notably, targeted training using synthetic and natural datasets significantly enhances smaller models' persuasive capabilities, challenging scale-dependent assumptions. Our findings carry key implications for both model developers and policymakers. For instance, while the EU AI Act and California's SB-1047 aim to regulate AI models based on the number of floating point operations, we demonstrate that simple metrics like this alone fail to capture the full scope of AI's societal impact. We invite the community to explore and contribute to PersuasionArena and PersuasionBench, available at [behavior-in-the-wild.github.io/measure-persuasion](https://behavior-in-the-wild.github.io/measure-persuasion), to advance our understanding of AI-driven persuasion and its societal implications.

Optimizing the performance of many objectives (instantiated by tasks or clients) jointly with a few Pareto stationary solutions (models) is critical in machine learning. However, previous multi-objective optimization methods often focus on a few objectives and cannot scale to many objectives that outnumber the solutions, leading to either subpar performance or ignored objectives. We introduce ''Many-objective multi-solution Transport (MosT)'', a framework that finds multiple diverse solutions in the Pareto front of many objectives. Our insight is to seek multiple solutions, each performing as a domain expert and focusing on a specific subset of objectives while collectively covering all of them. MosT formulates the problem as a bi-level optimization of weighted objectives for each solution, where the weights are defined by an optimal transport between objectives and solutions. Our algorithm ensures convergence to Pareto stationary solutions for complementary subsets of objectives. On a range of applications in federated learning, multi-task learning, and mixture-of-prompt learning for LLMs, MosT distinctly outperforms strong baselines, delivering high-quality, diverse solutions that profile the entire Pareto frontier, thus ensuring balanced trade-offs across many objectives.

Recent advances in deep learning have inspired numerous works on data-driven solutions to partial differential equation (PDE) problems. These neural PDE solvers can often be much faster than their numerical counterparts; however, each presents its unique limitations and generally balances training cost, numerical accuracy, and ease of applicability to different problem setups. To address these limitations, we introduce several methods to apply latent diffusion models to physics simulation. Firstly, we introduce a mesh autoencoder to compress arbitrarily discretized PDE data, allowing for efficient diffusion training across various physics. Furthermore, we investigate full spatiotemporal solution generation to mitigate autoregressive error accumulation. Lastly, we investigate conditioning on initial physical quantities, as well as conditioning solely on a text prompt to introduce text2PDE generation. We show that language can be a compact, interpretable, and accurate modality for generating physics simulations, paving the way for more usable and accessible PDE solvers. Through experiments on both uniform and structured grids, we show that the proposed approach is competitive with current neural PDE solvers in both accuracy and efficiency, with promising scaling behavior up to $\sim$3 billion parameters. By introducing a scalable, accurate, and usable physics simulator, we hope to bring neural PDE solvers closer to practical use.

Motivated by applications in chemistry and other sciences, we study the expressive power of message-passing neural networks for geometric graphs, whose node features correspond to 3-dimensional positions. Recent work has shown that such models can separate generic pairs of non-isomorphic geometric graphs, though they may fail to separate some rare and complicated instances. However, these results assume a fully connected graph, where each node possesses complete knowledge of all other nodes. In contrast, often, in application, every node only possesses knowledge of a small number of nearest neighbors. This paper shows that generic pairs of non-isomorphic geometric graphs can be separated by message-passing networks with rotation equivariant features as long as the underlying graph is connected. When only invariant intermediate features are allowed, generic separation is guaranteed for generically globally rigid graphs. We introduce a simple architecture, EGENNET, which achieves our theoretical guarantees and compares favorably with alternative architecture on synthetic and chemical benchmarks

Accurate interpretation and visualization of human instructions are crucial for text-to-image (T2I) synthesis. However, current models struggle to capture semantic variations from word order changes, and existing evaluations, relying on indirect metrics like text-image similarity, fail to reliably assess these challenges. This often obscures poor performance on complex or uncommon linguistic patterns by the focus on frequent word combinations. To address these deficiencies, we propose a novel metric called SemVarEffect and a benchmark named SemVarBench, designed to evaluate the causality between semantic variations in inputs and outputs in T2I synthesis. Semantic variations are achieved through two types of linguistic permutations, while avoiding easily predictable literal variations. Experiments reveal that the CogView-3-Plus and Ideogram 2 performed the best, achieving a score of 0.2/1. Semantic variations in object relations are less understood than attributes, scoring 0.07/1 compared to 0.17-0.19/1. We found that cross-modal alignment in UNet or Transformers plays a crucial role in handling semantic variations, a factor previously overlooked by a focus on textual encoders. Our work establishes an effective evaluation framework that advances the T2I synthesis community's exploration of human instruction understanding. Our benchmark and code are available at https://github.com/zhuxiangru/SemVarBench.

Reasoning about Actions and Change (RAC) has historically played a pivotal role in solving foundational AI problems, such as the frame problem. It has driven advancements in AI fields, such as non-monotonic and commonsense reasoning. RAC remains crucial for AI systems that operate in dynamic environments, engage in interactive scenarios, or rely on commonsense reasoning. Despite substantial advances made by Large Language Models (LLMs) in various AI domains, their performance in RAC remains underexplored. To address this gap, we introduce a new diagnostic benchmark, $\textbf{ActionReasoningBench}$, which encompasses 8 domains and includes questions for up to 19 action sequences. This benchmark rigorously evaluates LLMs across six key RAC dimensions: $\textit{Fluent Tracking}$, $\textit{State Tracking}$, $\textit{Action Executability}$, $\textit{Effects of Actions}$, $\textit{Numerical RAC}$, and $\textit{Composite Questions}$. LLMs demonstrate average accuracy rates of 73.55%, 65.63%, 58.73%, and 62.38% on the former four dimensions, which are frequently discussed in RAC literature. However, the performance on the latter two dimensions, which introduce complex and novel reasoning questions, the average performance of LLMs is lowered to 33.16% and 51.19%, respectively, reflecting a 17.9% performance decline. We also introduce new ramification constraints to capture the indirect effects of actions, providing deeper insights into RAC challenges. Our evaluation of state-of-the-art LLMs, including both open-source and commercial models, reveals challenges across all RAC dimensions, particularly in handling ramifications, with GPT-4o failing to solve any question and o1-preview achieving a score of only 18.4%.