ICLR 2025 Papers

Large-scale vision-language models, such as CLIP, are known to contain societal bias regarding protected attributes (e.g., gender, age). This paper aims to address the problems of societal bias in CLIP. Although previous studies have proposed to debias societal bias through adversarial learning or test-time projecting, our comprehensive study of these works identifies two critical limitations: 1) loss of attribute information when it is explicitly disclosed in the input and 2) use of the attribute annotations during debiasing process. To mitigate societal bias in CLIP and overcome these limitations simultaneously, we introduce a simple-yet-effective debiasing method called SANER (societal attribute neutralizer) that eliminates attribute information from CLIP text features only of attribute-neutral descriptions. Experimental results show that SANER, which does not require attribute annotations and preserves original information for attribute-specific descriptions, demonstrates superior debiasing ability than the existing methods.

Solving partial differential equations (PDEs) is a fundamental problem in engineering and science. While neural PDE solvers can be more efficient than established numerical solvers, they often require large amounts of training data that is costly to obtain. Active learning (AL) could help surrogate models reach the same accuracy with smaller training sets by querying classical solvers with more informative initial conditions and PDE parameters. While AL is more common in other domains, it has yet to be studied extensively for neural PDE solvers. To bridge this gap, we introduce AL4PDE, a modular and extensible active learning benchmark. It provides multiple parametric PDEs and state-of-the-art surrogate models for the solver-in-the-loop setting, enabling the evaluation of existing and the development of new AL methods for PDE solving. We use the benchmark to evaluate batch active learning algorithms such as uncertainty- and feature-based methods. We show that AL reduces the average error by up to 71\% compared to random sampling and significantly reduces worst-case errors. Moreover, AL generates similar datasets across repeated runs, with consistent distributions over the PDE parameters and initial conditions. The acquired datasets are reusable, providing benefits for surrogate models not involved in the data generation.

Conventional image compression methods are inadequate for intelligent analysis, as they overemphasize pixel-level precision while neglecting semantic significance and the interaction among multiple tasks. This paper introduces a Taskonomy-Aware Multi-Task Compression framework comprising (1) inter-coherent task grouping, which organizes synergistic tasks into shared representations to improve multi-task accuracy and reduce encoding volume, and (2) a conditional entropy-based directed acyclic graph (DAG) that captures causal dependencies among grouped representations. By leveraging parent representations as contextual priors for child representations, the framework effectively utilizes cross-task information to improve entropy model accuracy. Experiments on diverse vision tasks, including Keypoint 2D, Depth Z-buffer, Semantic Segmentation, Surface Normal, Edge Texture, and Autoencoder, demonstrate significant bitrate-performance gains, validating the method’s capability to reduce system entropy uncertainty. These findings underscore the potential of leveraging representation disentanglement, synergy, and causal modeling to learn compact representations, which enable efficient multi-task compression in intelligent systems.

Multimodal Large Language Models (MLLMs) are advancing the ability to reason about complex sports scenarios by integrating textual and visual information. To comprehensively evaluate their capabilities, we introduce SPORTU, a benchmark designed to assess MLLMs across multi-level sports reasoning tasks. SPORTU comprises two key components: SPORTU-text, featuring 900 multiple-choice questions with human-annotated explanations for rule comprehension and strategy understanding. This component focuses on testing models' ability to reason about sports solely through question-answering (QA), without requiring visual inputs; SPORTU-video, consisting of 1,701 slow-motion video clips across 7 different sports and 12,048 QA pairs, designed to assess multi-level reasoning, from simple sports recognition to complex tasks like foul detection and rule application. We evaluated four prevalent LLMs mainly utilizing few-shot learning paradigms supplemented by chain-of-thought (CoT) prompting on the SPORTU-text part. GPT-4o achieves the highest accuracy of 71\%, but still falls short of human-level performance, highlighting room for improvement in rule comprehension and reasoning. The evaluation for the SPORTU-video part includes 6 proprietary and 8 open-source MLLMs. Experiments show that models fall short on hard tasks that require deep reasoning and rule-based understanding. GPT-4o performs the best with only 57.8\% accuracy on the hard task, showing large room for improvement. We hope that SPORTU will serve as a critical step toward evaluating models' capabilities in sports understanding and reasoning. The dataset is available at [https://github.com/chili-lab/SPORTU](https://github.com/chili-lab/SPORTU).

As large language models (LLMs) are rapidly advancing and achieving near-human capabilities on specific tasks, aligning them with human values is becoming more urgent. In scenarios where LLMs outperform humans, we face a weak-to-strong alignment problem where we need to effectively align strong student LLMs through weak supervision generated by weak teachers. Existing alignment methods mainly focus on strong-to-weak alignment and self-alignment settings, and it is impractical to adapt them to the much harder weak-to-strong alignment setting. To fill this gap, we propose a multi-agent contrastive preference optimization (MACPO) framework. MACPO facilitates weak teachers and strong students to learn from each other by iteratively reinforcing unfamiliar positive behaviors while penalizing familiar negative ones. To get this, we devise a mutual positive behavior augmentation strategy to encourage weak teachers and strong students to learn from each other's positive behavior and further provide higher quality positive behavior for the next iteration. Additionally, we propose a hard negative behavior construction strategy to induce weak teachers and strong students to generate familiar negative behavior by fine-tuning on negative behavioral data. Experimental results on the HH-RLHF and PKU-SafeRLHF datasets, evaluated using both automatic metrics and human judgments, demonstrate that MACPO simultaneously improves the alignment performance of strong students and weak teachers. Moreover, as the number of weak teachers increases, MACPO achieves better weak-to-strong alignment performance through more iteration optimization rounds.

Diffusion models have excelled in generating natural images and are now being adapted to a variety of data types, including graphs. However, conventional models often rely on Gaussian or categorical diffusion processes, which can struggle to accommodate the mixed discrete and continuous components characteristic of graph data. Graphs typically feature discrete structures and continuous node attributes that often exhibit rich statistical patterns, including sparsity, bounded ranges, skewed distributions, and long-tailed behavior. To address these challenges, we introduce Graph Beta Diffusion (GBD), a generative model specifically designed to handle the diverse nature of graph data. GBD leverages a beta diffusion process, effectively modeling both continuous and discrete elements. Additionally, we propose a modulation technique that enhances the realism of generated graphs by stabilizing critical graph topology while maintaining flexibility for other components. GBD competes strongly with existing models across multiple general and biochemical graph benchmarks, showcasing its ability to capture the intricate balance between discrete and continuous features inherent in real-world graph data. Our PyTorch code is available at https://github.com/xinyangATK/GraphBetaDiffusion.

T cells are a key component of the adaptive immune system, targeting infections, cancers, and allergens with specificity encoded by their T cell receptors (TCRs), and retaining a memory of their targets. High-throughput TCR repertoire sequencing captures a cross-section of TCRs that encode the immune history of any subject, though the data are heterogeneous, high dimensional, sparse, and mostly unlabeled. Sets of TCRs responding to the same antigen, *i.e.*, a protein fragment, co-occur in subjects sharing immune genetics and exposure history. Here, we leverage TCR co-occurrence across a large set of TCR repertoires and employ the GloVe (Pennington et al., 2014) algorithm to derive low-dimensional, dense vector representations (embeddings) of TCRs. We then aggregate these TCR embeddings to generate subject-level embeddings based on observed *subject-specific* TCR subsets. Further, we leverage random projection theory to improve GloVe's computational efficiency in terms of memory usage and training time. Extensive experimental results show that TCR embeddings targeting the same pathogen have high cosine similarity, and subject-level embeddings encode both immune genetics and pathogenic exposure history.

Zero-shot Learning (ZSL) aims to enable classifiers to identify unseen classes. This is typically achieved by generating visual features for unseen classes based on learned visual-semantic correlations from seen classes. However, most current generative approaches heavily rely on having a sufficient number of samples from seen classes. Our study reveals that a scarcity of seen class samples results in a marked decrease in performance across many generative ZSL techniques. We argue, quantify, and empirically demonstrate that this decline is largely attributable to spurious visual-semantic correlations. To address this issue, we introduce ZeroDiff, an innovative generative framework for ZSL that incorporates diffusion mechanisms and contrastive representations to enhance visual-semantic correlations. ZeroDiff comprises three key components: (1) Diffusion augmentation, which naturally transforms limited data into an expanded set of noised data to mitigate generative model overfitting; (2) Supervised-contrastive (SC)-based representations that dynamically characterize each limited sample to support visual feature generation; and (3) Multiple feature discriminators employing a Wasserstein-distance-based mutual learning approach, evaluating generated features from various perspectives, including pre-defined semantics, SC-based representations, and the diffusion process. Extensive experiments on three popular ZSL benchmarks demonstrate that ZeroDiff not only achieves significant improvements over existing ZSL methods but also maintains robust performance even with scarce training data. Our codes are available at https://github.com/FouriYe/ZeroDiff_ICLR25.

Magnetic Resonance Imaging (MRI), including diffusion MRI (dMRI), serves as a ``microscope'' for anatomical structures and routinely mitigates the influence of low signal-to-noise ratio scans by compromising temporal or spatial resolution. However, these compromises fail to meet clinical demands for both efficiency and precision. Consequently, denoising is a vital preprocessing step, particularly for dMRI, where clean data is unavailable. In this paper, we introduce Di-Fusion, a fully self-supervised denoising method that leverages the latter diffusion steps and an adaptive sampling process. Unlike previous approaches, our single-stage framework achieves efficient and stable training without extra noise model training and offers adaptive and controllable results in the sampling process. Our thorough experiments on real and simulated data demonstrate that Di-Fusion achieves state-of-the-art performance in microstructure modeling, tractography tracking, and other downstream tasks. Code is available at https://github.com/FouierL/Di-Fusion.

In this paper, we focus on black-box defense for VLMs against jailbreak attacks. Existing black-box defense methods are either unimodal or bimodal. Unimodal methods enhance either the vision or language module of the VLM, while bimodal methods robustify the model through text-image representation realignment. However, these methods suffer from two limitations: 1) they fail to fully exploit the cross-modal information, or 2) they degrade the model performance on benign inputs. To address these limitations, we propose a novel blue-team method BlueSuffix that defends target VLMs against jailbreak attacks without compromising its performance under black-box setting. BlueSuffix includes three key components: 1) a visual purifier against jailbreak images, 2) a textual purifier against jailbreak texts, and 3) a blue-team suffix generator using reinforcement fine-tuning for enhancing cross-modal robustness. We empirically show on four VLMs (LLaVA, MiniGPT-4, InstructionBLIP, and Gemini) and four safety benchmarks (Harmful Instruction, AdvBench, MM-SafetyBench, and RedTeam-2K) that BlueSuffix outperforms the baseline defenses by a significant margin. Our BlueSuffix opens up a promising direction for defending VLMs against jailbreak attacks. Code is available at https://github.com/Vinsonzyh/BlueSuffix.

Despite the vast empirical evidence supporting the efficacy of adaptive optimization methods in deep learning, their theoretical understanding is far from complete. This work introduces novel SDEs for commonly used adaptive optimizers: SignSGD, RMSprop(W), and Adam(W). These SDEs offer a quantitatively accurate description of these optimizers and help illuminate an intricate relationship between adaptivity, gradient noise, and curvature. Our novel analysis of SignSGD highlights a noteworthy and precise contrast to SGD in terms of convergence speed, stationary distribution, and robustness to heavy-tail noise. We extend this analysis to AdamW and RMSpropW, for which we observe that the role of noise is much more complex. Crucially, we support our theoretical analysis with experimental evidence by verifying our insights: this includes numerically integrating our SDEs using Euler-Maruyama discretization on various neural network architectures such as MLPs, CNNs, ResNets, and Transformers. Our SDEs accurately track the behavior of the respective optimizers, especially when compared to previous SDEs derived for Adam and RMSprop. We believe our approach can provide valuable insights into best training practices and novel scaling rules.

The integration of new modalities into frontier AI systems offers exciting capabilities, but also increases the possibility such systems can be adversarially manipulated in undesirable ways. In this work, we focus on a popular class of vision-language models (VLMs) that generate text outputs conditioned on visual and textual inputs. We conducted a large-scale empirical study to assess the transferability of gradient-based universal image "jailbreaks" using a diverse set of over 40 open-parameter VLMs, including 18 new VLMs that we publicly release. Overall, we find that transferable gradient-based image jailbreaks are extremely difficult to obtain. When an image jailbreak is optimized against a single VLM or against an ensemble of VLMs, the jailbreak successfully jailbreaks the attacked VLM(s), but exhibits little-to-no transfer to any other VLMs; transfer is not affected by whether the attacked and target VLMs possess matching vision backbones or language models, whether the language model underwent instruction-following and/or safety-alignment training, or many other factors. Only two settings display partially successful transfer: between identically-pretrained and identically-initialized VLMs with slightly different VLM training data, and between different training checkpoints of a single VLM. Leveraging these results, we then demonstrate that transfer can be significantly improved against a specific target VLM by attacking larger ensembles of "highly-similar" VLMs. These results stand in stark contrast to existing evidence of universal and transferable text jailbreaks against language models and transferable adversarial attacks against image classifiers, suggesting that VLMs may be more robust to gradient-based transfer attacks.

Tool learning enables large language models (LLMs) to interact with external tools and APIs, greatly expanding the application scope of LLMs. However, due to the dynamic nature of external environments, these tools and APIs may become outdated over time, preventing LLMs from correctly invoking tools. Existing research primarily focuses on static environments and overlooks this issue, limiting the adaptability of LLMs in real-world applications. In this paper, we propose ToolEVO, a novel framework designed to enhance the adaptive and reflective capabilities of LLMs against tool variability. By leveraging Monte Carlo Tree Search, ToolEVO facilitates active exploration and interaction of LLMs within dynamic environments, allowing for autonomous self-reflection and self-updating of tool usage based on environmental feedback. Additionally, we introduce ToolQA-D, a benchmark specifically designed to evaluate the impact of tool variability. Extensive experiments demonstrate the effectiveness and stability of our approach, highlighting the importance of adaptability to tool variability for effective tool learning.

Machine learning models routinely automate decisions in applications like lending and hiring. In such settings, consumer protection rules require companies that deploy models to explain predictions to decision subjects. These rules are motivated, in part, by the belief that explanations can promote *recourse* by revealing information that individuals can use to contest or improve their outcomes. In practice, many companies comply with these rules by providing individuals with a list of the most important features for their prediction, which they identify based on feature importance scores from feature attribution methods such as SHAP or LIME. In this work, we show how these practices can undermine consumers by highlighting features that would not lead to an improved outcome and by explaining predictions that cannot be changed. We propose to address these issues by highlighting features based on their *responsiveness score*—i.e., the probability that an individual can attain a target prediction by changing a specific feature. We develop efficient methods to compute responsiveness scores for any model and any dataset. We conduct an extensive empirical study on the responsiveness of explanations in lending. Our results show that standard practices in consumer finance can backfire by presenting consumers with *reasons without recourse*, and demonstrate how our approach improves consumer protection by highlighting responsive features and identifying fixed predictions.

This work tackles the information loss bottleneck of vector-quantization (VQ) autoregressive image generation by introducing a novel model architecture called the 2-Dimensional Autoregression (DnD) Transformer. The DnD-Transformer predicts more codes for an image by introducing a new direction, **model depth**, along with the sequence length. Compared to 1D autoregression and previous work using similar 2D image decomposition such as RQ-Transformer, the DnD-Transformer is an end-to-end model that can generate higher quality images with the same backbone model size and sequence length, opening a new optimization perspective for autoregressive image generation. Furthermore, our experiments reveal that the DnD-Transformer's potential extends beyond generating natural images. It can even generate images with rich text and graphical elements in a self-supervised manner, demonstrating an understanding of these combined modalities. This has not been previously demonstrated for popular vision generative models such as diffusion models, showing a spark of vision-language intelligence when trained solely on images. Code, datasets and models are open at https://github.com/chenllliang/DnD-Transformer.

Recently, with the development of Neural Radiance Fields and Gaussian Splatting, 3D reconstruction techniques have achieved remarkably high fidelity. However, the latent representations learnt by these methods are highly entangled and lack interpretability. In this paper, we propose a novel part-aware compositional reconstruction method, called GaussianBlock, that enables semantically coherent and disentangled representations, allowing for precise and physical editing akin to building blocks, while simultaneously maintaining high fidelity. Our GaussianBlock introduces a hybrid representation that leverages the advantages of both primitives, known for their flexible actionability and editability, and 3D Gaussians, which excel in reconstruction quality. Specifically, we achieve semantically coherent primitives through a novel attention-guided centering loss derived from 2D semantic priors, complemented by a dynamic splitting and fusion strategy. Furthermore, we utilize 3D Gaussians that hybridize with primitives to refine structural details and enhance fidelity. Additionally, a binding inheritance strategy is employed to strengthen and maintain the connection between the two. Our reconstructed scenes are evidenced to be disentangled, compositional, and compact across diverse benchmarks, enabling seamless, direct and precise editing while maintaining high quality.

The ability to follow instructions is crucial for numerous real-world applications of language models. In pursuit of deeper insights and more powerful capabilities, we derive instruction-specific vector representations from language models and use them to steer models accordingly. These vectors are computed as the difference in activations between inputs with and without instructions, enabling a modular approach to activation steering. We demonstrate how this method can enhance model adherence to constraints such as output format, length, and word inclusion, providing inference-time control over instruction following. Our experiments across four models demonstrate how we can use the activation vectors to guide models to follow constraints even without explicit instructions and to enhance performance when instructions are present. Additionally, we explore the compositionality of activation steering, successfully applying multiple instructions simultaneously. Finally, we demonstrate that steering vectors computed on instruction-tuned models can transfer to improve base models. Our findings demonstrate that activation steering offers a practical and scalable approach for fine-grained control in language generation. Our code and data are available at https://github.com/microsoft/llm-steer-instruct.

Large language models (LLMs) have demonstrated remarkable capabilities across a range of text-generation tasks. However, LLMs still struggle with problems requiring multi-step decision-making and environmental feedback, such as online shopping, scientific reasoning, and mathematical problem-solving. Unlike pure text data, collecting large-scale decision-making data is challenging. Moreover, many powerful LLMs are only accessible through APIs, which hinders their fine-tuning for agent tasks due to cost and complexity. To address LLM agents' limitations, we propose a framework that can automatically learn a reward model from the environment without human annotations. This model can be used to evaluate the action trajectories of LLM agents and provide heuristics for task planning. Specifically, our approach involves employing one LLM-based agent to navigate an environment randomly, generating diverse action trajectories. Subsequently, a separate LLM is leveraged to assign a task intent and synthesize a negative response alongside the correct response for each trajectory. These triplets (task intent, positive response, and negative response) are then utilized as training data to optimize a reward model capable of scoring action trajectories. This reward model can be integrated with LLM-based agents and various planning algorithms to enhance task-solving performance. The effectiveness and generalizability of our framework are demonstrated through evaluations conducted on different agent benchmarks. In conclusion, our proposed framework represents a significant advancement in enhancing LLM agents' decision-making capabilities. By automating the learning of reward models, we overcome the challenges of data scarcity and API limitations, potentially revolutionizing the application of LLMs in complex and interactive environments. This research paves the way for more sophisticated AI agents capable of tackling a wide range of real-world problems requiring multi-step decision-making.

Recent advances in efficient sequence modeling have led to attention-free layers, such as Mamba, RWKV, and various gated RNNs, all featuring sub-quadratic complexity in sequence length and excellent scaling properties, enabling the construction of a new type of foundation models. In this paper, we present a unified view of these models, formulating such layers as implicit causal self-attention layers. The formulation includes most of their sub-components and is not limited to a specific part of the architecture. The framework compares the underlying mechanisms on similar grounds for different layers and provides a direct means for applying explainability methods. Our experiments show that our attention matrices and attribution method outperform an alternative and a more limited formulation that was recently proposed for Mamba. For the other architectures for which our method is the first to provide such a view, our method is effective and competitive in the relevant metrics compared to the results obtained by state-of-the-art Transformer explainability methods. Our code is publicly available.