ICLR 2025 Papers

We propose a zero-shot method for generating images in arbitrary spaces (e.g., a sphere for 360◦ panoramas and a mesh surface for texture) using a pretrained image diffusion model. The zero-shot generation of various visual content using a pretrained image diffusion model has been explored mainly in two directions. First, Diffusion Synchronization–performing reverse diffusion processes jointly across different projected spaces while synchronizing them in the target space–generates high-quality outputs when enough conditioning is provided, but it struggles in its absence. Second, Score Distillation Sampling–gradually updating the target space data through gradient descent–results in better coherence but often lacks detail. In this paper, we reveal for the first time the interconnection between these two methods while highlighting their differences. To this end, we propose StochSync, a novel approach that combines the strengths of both, enabling effective performance with weak conditioning. Our experiments demonstrate that StochSync provides the best performance in 360◦ panorama generation (where image conditioning is not given), outperforming previous finetuning-based methods, and also delivers comparable results in 3D mesh texturing (where depth conditioning is provided) with previous methods.

Text-conditioned human motion generation, which allows for user interaction through natural language, has become increasingly popular. Existing methods typically generate short, isolated motions based on a single input sentence. However, human motions are continuous and can extend over long periods, carrying rich semantics. Creating long, complex motions that precisely respond to streams of text descriptions, particularly in an online and real-time setting, remains a significant challenge. Furthermore, incorporating spatial constraints into text-conditioned motion generation presents additional challenges, as it requires aligning the motion semantics specified by text descriptions with geometric information, such as goal locations and 3D scene geometry. To address these limitations, we propose **DartC**ontrol, in short **DART**, a **D**iffusion-based **A**utoregressive motion primitive model for **R**eal-time **T**ext-driven motion **C**ontrol. Our model, DART, effectively learns a compact motion primitive space jointly conditioned on motion history and text inputs using latent diffusion models. By autoregressively generating motion primitives based on the preceding history and current text input, DART enables real-time, sequential motion generation driven by natural language descriptions. Additionally, the learned motion primitive space allows for precise spatial motion control, which we formulate either as a latent noise optimization problem or as a Markov decision process addressed through reinforcement learning. We present effective algorithms for both approaches, demonstrating our model’s versatility and superior performance in various motion synthesis tasks. Experiments show our method outperforms existing baselines in motion realism, efficiency, and controllability. Video results and code are available at https://zkf1997.github.io/DART/.

Generalization in reinforcement learning (RL) remains a significant challenge, especially when agents encounter novel environments with unseen dynamics. Drawing inspiration from human compositional reasoning—where known components are reconfigured to handle new situations—we introduce World Modeling with Compositional Causal Components (WM3C). This novel framework enhances RL generalization by learning and leveraging compositional causal components. Unlike previous approaches focusing on invariant representation learning or meta-learning, WM3C identifies and utilizes causal dynamics among composable elements, facilitating robust adaptation to new tasks. Our approach integrates language as a compositional modality to decompose the latent space into meaningful components and provides theoretical guarantees for their unique identification under mild assumptions. Our practical implementation uses a masked autoencoder with mutual information constraints and adaptive sparsity regularization to capture high-level semantic information and effectively disentangle transition dynamics. Experiments on numerical simulations and real-world robotic manipulation tasks demonstrate that WM3C significantly outperforms existing methods in identifying latent processes, improving policy learning, and generalizing to unseen tasks.

The performance of offline reinforcement learning (RL) is sensitive to the proportion of high-return trajectories in the offline dataset. However, in many simulation environments and real-world scenarios, there are large ratios of low-return trajectories rather than high-return trajectories, which makes learning an efficient policy challenging. In this paper, we propose a method called Contrastive Diffuser (ContraDiff) to make full use of low-return trajectories and improve the performance of offline RL algorithms. Specifically, ContraDiff groups the states of trajectories in the offline dataset into high-return states and low-return states and treats them as positive and negative samples correspondingly. Then, it designs a contrastive mechanism to pull the planned trajectory of an agent toward high-return states and push them away from low-return states. Through the contrast mechanism, trajectories with low returns can serve as negative examples for policy learning, guiding the agent to avoid areas associated with low returns and achieve better performance. Through the contrast mechanism, trajectories with low returns provide a ``counteracting force'' guides the agent to avoid areas associated with low returns and achieve better performance. Experiments on 27 sub-optimal datasets demonstrate the effectiveness of our proposed method. Our code is publicly available at https://github.com/Looomo/contradiff.

As large language models (LLMs) advance, their inability to autonomously execute tasks by directly interacting with external tools remains a critical limitation. Traditional methods rely on inputting tool descriptions as context, which is constrained by context length and requires separate, often inefficient, retrieval mechanisms. We introduce ToolGen, a paradigm shift that integrates tool knowledge directly into the LLM’s parameters by representing each tool as a unique token. This enables the LLM to generate tool calls and arguments as part of its next token prediction capabilities, seamlessly blending tool invocation with language generation. Our framework allows the LLM to access and utilize a vast amount of tools with no additional retrieval step, significantly enhancing both performance and scalability. Experimental results with over 47,000 tools show that ToolGen not only achieves superior results in both tool retrieval and autonomous task completion but also sets the stage for a new era of AI agents that can adapt to tools across diverse domains. By fundamentally transforming tool retrieval into a generative process, ToolGen paves the way for more versatile, efficient, and autonomous AI systems. ToolGen enables end-to-end tool learning and opens opportunities for integration with other advanced techniques such as chain-of-thought and reinforcement learning, thereby expanding the practical capabilities of LLMs

Decentralized collaborative learning under data heterogeneity and privacy constraints has rapidly advanced. However, existing solutions like federated learning, ensembles, and transfer learning, often fail to adequately serve the unique needs of clients, especially when local data representation is limited. To address this issue, we propose a novel framework called Query-based Knowledge Transfer (QKT) that enables tailored knowledge acquisition to fulfill specific client needs without direct data exchange. It employs a data-free masking strategy to facilitate the communication-efficient query-focused knowledge transformation while refining task-specific parameters to mitigate knowledge interference and forgetting. Our experiments, conducted on both standard and clinical benchmarks, show that QKT significantly outperforms existing collaborative learning methods by an average of 20.91% points in single-class query settings and an average of 14.32% points in multi-class query scenarios. Further analysis and ablation studies reveal that QKT effectively balances the learning of new and existing knowledge, showing strong potential for its application in decentralized learning.

The cuneiform writing system served as the medium for transmitting knowledge in the ancient Near East for a period of over three thousand years. Cuneiform signs have a complex internal structure which is the subject of expert paleographic analysis, as variations in sign shapes bear witness to historical developments and transmission of writing and culture over time. However, prior automated techniques mostly treat sign types as categorical and do not explicitly model their highly varied internal configurations. In this work, we present an unsupervised approach for recovering the fine-grained internal configuration of cuneiform signs by leveraging powerful generative models and the appearance and structure of prototype font images as priors. Our approach, ProtoSnap, enforces structural consistency on matches found with deep image features to estimate the diverse configurations of cuneiform characters, snapping a skeleton-based template to photographed cuneiform signs. We provide a new benchmark of expert annotations and evaluate our method on this task. Our evaluation shows that our approach succeeds in aligning prototype skeletons to a wide variety of cuneiform signs. Moreover, we show that conditioning on structures produced by our method allows for generating synthetic data with correct structural configurations, significantly boosting the performance of cuneiform sign recognition beyond existing techniques, in particular over rare signs. Our code, data, and trained models are available at the project page: https://tau-vailab.github.io/ProtoSnap/

Embodied tasks require the agent to fully understand 3D scenes simultaneously with its exploration, so an online, real-time, fine-grained and highly-generalized 3D perception model is desperately needed. Since high-quality 3D data is limited, directly training such a model in 3D is infeasible. Meanwhile, vision foundation models (VFM) has revolutionized the field of 2D computer vision with superior performance, which makes the use of VFM to assist embodied 3D perception a promising direction. However, most existing VFM-assisted 3D perception methods are either offline or too slow that cannot be applied in practical embodied tasks. In this paper, we aim to leverage Segment Anything Model (SAM) for real-time 3D instance segmentation in an online setting. This is a challenging problem since future frames are not available in the input streaming RGB-D video, and an instance may be observed in several frames so efficient object matching between frames is required. To address these challenges, we first propose a geometric-aware query lifting module to represent the 2D masks generated by SAM by 3D-aware queries, which is then iteratively refined by a dual-level query decoder. In this way, the 2D masks are transferred to fine-grained shapes on 3D point clouds. Benefit from the query representation for 3D masks, we can compute the similarity matrix between the 3D masks from different views by efficient matrix operation, which enables real-time inference. Experiments on ScanNet, ScanNet200, SceneNN and 3RScan show our method achieves state-of-the-art performance among online 3D perception models, even outperforming offline VFM-assisted 3D instance segmentation methods by a large margin. Our method also demonstrates great generalization ability in several zero-shot dataset transferring experiments and show great potential in data-efficient setting.

We introduce a novel index, the Distribution of Cosine Similarity (DOCS), for quantitatively assessing the similarity between weight matrices in Large Language Models (LLMs), aiming to facilitate the analysis of their complex architectures. Leveraging DOCS, our analysis uncovers intriguing patterns in the latest open-source LLMs: adjacent layers frequently exhibit high weight similarity and tend to form clusters, suggesting depth-wise functional specialization. Additionally, we prove that DOCS is theoretically effective in quantifying similarity for orthogonal matrices, a crucial aspect given the prevalence of orthogonal initializations in LLMs. This research contributes to a deeper understanding of LLM architecture and behavior, offering tools with potential implications for developing more efficient and interpretable models.

Simultaneous Machine Translation (SiMT) generates translations while receiving streaming source inputs. This requires the SiMT model to learn a read/write policy, deciding when to translate and when to wait for more source input. Numerous linguistic studies indicate that audiences in SiMT scenarios have distinct preferences, such as accurate translations, simpler syntax, and no unnecessary latency. Aligning SiMT models with these human preferences is crucial to improve their performances. However, this issue still remains unexplored. Additionally, preference optimization for SiMT task is also challenging. Existing methods focus solely on optimizing the generated responses, ignoring human preferences related to latency and the optimization of read/write policy during the preference optimization phase. To address these challenges, we propose Simultaneous Preference Learning (SimulPL), a preference learning framework tailored for the SiMT task. In the SimulPL framework, we categorize SiMT human preferences into five aspects: **translation quality preference**, **monotonicity preference**, **key point preference**, **simplicity preference**, and **latency preference**. By leveraging the first four preferences, we construct human preference prompts to efficiently guide GPT-4/4o in generating preference data for the SiMT task. In the preference optimization phase, SimulPL integrates **latency preference** into the optimization objective and enables SiMT models to improve the read/write policy, thereby aligning with human preferences more effectively. Experimental results indicate that SimulPL exhibits better alignment with human preferences across all latency levels in Zh$\rightarrow$En, De$\rightarrow$En and En$\rightarrow$Zh SiMT tasks. Our data and code will be available at https://github.com/EurekaForNLP/SimulPL.

Sparse autoencoders (SAEs) are a promising approach to interpreting the internal representations of transformer language models. However, SAEs are usually trained separately on each transformer layer, making it difficult to use them to study how information flows across layers. To solve this problem, we introduce the multi-layer SAE (MLSAE): a single SAE trained on the residual stream activation vectors from every transformer layer. Given that the residual stream is understood to preserve information across layers, we expected MLSAE latents to 'switch on' at a token position and remain active at later layers. Interestingly, we find that individual latents are often active at a single layer for a given token or prompt, but the layer at which an individual latent is active may differ for different tokens or prompts. We quantify these phenomena by defining a distribution over layers and considering its variance. We find that the variance of the distributions of latent activations over layers is about two orders of magnitude greater when aggregating over tokens compared with a single token. For larger underlying models, the degree to which latents are active at multiple layers increases, which is consistent with the fact that the residual stream activation vectors at adjacent layers become more similar. Finally, we relax the assumption that the residual stream basis is the same at every layer by applying pre-trained tuned-lens transformations, but our findings remain qualitatively similar. Our results represent a new approach to understanding how representations change as they flow through transformers. We release our code to train and analyze MLSAEs at https://github.com/tim-lawson/mlsae.

Detecting training data for large language models (LLMs) is receiving growing attention, especially in applications requiring high reliability. While numerous efforts have been made to address this issue, they typically focus on accuracy without ensuring controllable results. To fill this gap, we propose **K**nockoff Inference-based **T**raining data **D**etector (KTD), a novel method that achieves rigorous false discovery rate (FDR) control in training data detection. Specifically, KTD generates synthetic knockoff samples that seamlessly replace original data points without compromising contextual integrity. A novel knockoff statistic, which incorporates multiple knockoff draws, is then calculated to ensure FDR control while maintaining high power. Our theoretical analysis demonstrates KTD's asymptotic optimality in terms of FDR control and power. Empirical experiments on real-world datasets such as WikiMIA, XSum and Real Time BBC News further validate KTD's superior performance compared to existing methods.

Scientific discovery contributes largely to the prosperity of human society, and recent progress shows that LLMs could potentially catalyst the process. However, it is still unclear whether LLMs can discover novel and valid hypotheses in chemistry. In this work, we investigate this main research question: whether LLMs can automatically discover novel and valid chemistry research hypotheses, given only a research question? With extensive discussions with chemistry experts, we adopt the assumption that a majority of chemistry hypotheses can be resulted from a research background question and several inspirations. With this key insight, we break the main question into three smaller fundamental questions. In brief, they are: (1) given a background question, whether LLMs can retrieve good inspirations; (2) with background and inspirations, whether LLMs can lead to hypothesis; and (3) whether LLMs can identify good hypotheses to rank them higher. To investigate these questions, we construct a benchmark consisting of 51 chemistry papers published in Nature or a similar level in 2024 (all papers are only available online since 2024). Every paper is divided by chemistry PhD students into three components: background, inspirations, and hypothesis. The goal is to rediscover the hypothesis given only the background and a large chemistry literature corpus consisting the ground truth inspiration papers, with LLMs trained with data up to 2023. We also develop an LLM-based multi-agent framework that leverages the assumption, consisting of three stages reflecting the more smaller questions. The proposed method can rediscover many hypotheses with very high similarity with the ground truth ones, covering the main innovations.

In the era of large language models (LLMs), detecting pretraining data has been increasingly important due to concerns about fair evaluation and ethical risks. Current methods differentiate members and non-members by designing scoring functions, like Perplexity and Min-k%. However, the diversity and complexity of training data magnifies the difficulty of distinguishing, leading to suboptimal performance in detecting pretraining data. In this paper, we first explore the benefits of unseen data, which can be easily collected after the release of the LLM. We find that the perplexities of LLMs shift differently for members and non-members, after fine-tuning with a small amount of previously unseen data. In light of this, we introduce a novel and effective method termed Fine-tuned Score Deviation (FSD), which improves the performance of current scoring functions for pretraining data detection. In particular, we propose to measure the deviation distance of current scores after fine-tuning on a small amount of unseen data within the same domain. In effect, using a few unseen data can largely decrease the scores of all non-members, leading to a larger deviation distance than members. Extensive experiments demonstrate the effectiveness of our method, significantly improving the AUC score on common benchmark datasets across various models.

Self-supervised learning (SSL) has shown great potential in learning generalizable representations for graph-structured data. However, existing SSL-based graph pre-training methods largely focus on improving graph representations by learning the structure information based on disturbing or reconstructing graphs, which ignores an important issue: the importance of different nodes in the graph structure may vary. To fill this gap, we propose a Centrality-guided Graph Pre-training (CenPre) framework to integrate the distinct importance of nodes in graph structure into the corresponding representations of nodes based on the centrality in graph theory. In this way, the different roles played by different nodes can be effectively leveraged when learning graph structure. The proposed CenPre contains three modules for node representation pre-training and alignment. The node-level importance learning module fuses the fine-grained node importance into node representation based on degree centrality, allowing the aggregation of node representations with equal/similar importance. The graph-level importance learning module characterizes the importance between all nodes in the graph based on eigenvector centrality, enabling the exploitation of graph-level structure similarities/differences when learning node representation. Finally, a representation alignment module aligns the pre-trained node representation using the original one, essentially allowing graph representations to learn structural information without losing their original semantic information, thereby leading to better graph representations. Extensive experiments on a series of real-world datasets demonstrate that the proposed CenPre outperforms the state-of-the-art baselines in the tasks of node classification, link prediction, and graph classification.

Stein Variational Gradient Descent (SVGD) is a widely used sampling algorithm that has been successfully applied in several areas of Machine Learning. SVGD operates by iteratively moving a set of $n$ interacting particles (which represent the samples) to approximate the target distribution. Despite recent studies on the complexity of SVGD and its variants, their long-time asymptotic behavior (i.e., after numerous iterations $k$) is still not understood in the finite number of particles regime. We study the long-time asymptotic behavior of a noisy variant of SVGD. First, we establish that the limit set of noisy SVGD for large $k$ is well-defined. We then characterize this limit set, showing that it approaches the target distribution as $n$ increases. In particular, noisy SVGD avoids the variance collapse observed for SVGD. Our approach involves demonstrating that the trajectories of noisy SVGD closely resemble those described by a McKean-Vlasov process.

The rising interest in leveraging higher-order interactions present in complex systems has led to a surge in more expressive models exploiting higher-order structures in the data, especially in topological deep learning (TDL), which designs neural networks on higher-order domains such as simplicial complexes. However, progress in this field is hindered by the scarcity of datasets for benchmarking these architectures. To address this gap, we introduce MANTRA, the first large-scale, diverse, and intrinsically higher-order dataset for benchmarking higher-order models, comprising over 43,000 and 250,000 triangulations of surfaces and three-dimensional manifolds, respectively. With MANTRA, we assess several graph- and simplicial complex-based models on three topological classification tasks. We demonstrate that while simplicial complex-based neural networks generally outperform their graph-based counterparts in capturing simple topological invariants, they also struggle, suggesting a rethink of TDL. Thus, MANTRA serves as a benchmark for assessing and advancing topological methods, paving the way towards more effective higher-order models.

Natural Language Explanations (NLEs) interpret the decision-making process of a given model through textual sentences. Current NLEs suffer from a severe limitation; they are unfaithful to the model’s actual reasoning process, as a separate textual decoder is explicitly trained to generate those explanations using annotated datasets for a specific task, leading them to reflect what annotators desire. In this work, we take the first step towards generating faithful NLEs for any visual classification model without any training data. Our approach models the relationship between class embeddings from the classifier of the vision model and their corresponding class names via a simple MLP which trains in seconds. After training, we can map any new text to the classifier space and measure its association with the visual features. We conduct experiments on 38 vision models, including both CNNs and Transformers. In addition to NLEs, our method offers other advantages such as zero-shot image classification and fine-grained concept discovery.

Recent knowledge editing methods have primarily focused on modifying structured knowledge in large language models. However, this task setting overlooks the fact that a significant portion of real-world knowledge is stored in an unstructured format, characterized by long-form content, noise, and a complex yet comprehensive nature. Techniques like "local layer key-value storage" and "term-driven optimization", as used in previous methods like MEMIT, are not effective for handling unstructured knowledge. To address these challenges, we propose a novel Unstructured Knowledge Editing method, namely UnKE, which extends previous assumptions in the layer dimension and token dimension. Firstly, in the layer dimension, we propose non-local block key-value storage to replace local layer key-value storage, increasing the representation ability of key-value pairs and incorporating attention layer knowledge. Secondly, in the token dimension, we replace "term-driven optimization" with "cause-driven optimization", which edits the last token directly while preserving context, avoiding the need to locate terms and preventing the loss of context information. Results on newly proposed unstructured knowledge editing dataset (UnKEBench) and traditional structured datasets demonstrate that UnKE achieves remarkable performance, surpassing strong baselines. In addition, UnKE has robust batch editing and sequential editing capabilities.