ICLR 2025 论文列表

Denoising learning of 3D molecules learns molecular representations by imposing noises into the equilibrium conformation and predicting the added noises to recover the equilibrium conformation, which essentially captures the information of molecular force fields. Due to the specificity of Potential Energy Surfaces, the probabilities of physically reasonable noises for each atom in different molecules are different. However, existing methods apply the shared heuristic hand-crafted noise sampling strategy to all molecules, resulting in inaccurate force field learning. In this paper, we propose a novel 3D molecular pre-training method, namely DenoiseVAE, which employs a Noise Generator to acquire atom-specific noise distributions for different molecules. It utilizes the stochastic reparameterization technique to sample noisy conformations from the generated distributions, which are inputted into a Denoising Module for denoising. The Noise Generator and the Denoising Module are jointly learned in a manner conforming with the paradigm of Variational Auto Encoder. Consequently, the sampled noisy conformations can be more diverse, adaptive, and informative, and thus DenoiseVAE can learn representations that better reveal the molecular force fields. Extensive experiments show that DenoiseVAE outperforms the current state-of-the-art methods on various molecular property prediction tasks, demonstrating the effectiveness of it.

Existing retrieval benchmarks primarily consist of information-seeking queries (e.g., aggregated questions from search engines) where keyword or semantic-based retrieval is usually sufficient. However, many complex real-world queries require in-depth reasoning to identify relevant documents that go beyond surface form matching. For example, finding documentation for a coding question requires understanding the logic and syntax of the functions involved. To better benchmark retrieval on such challenging queries, we introduce BRIGHT, the first text retrieval benchmark that requires intensive reasoning to retrieve relevant documents. Our dataset consists of 1,398 real-world queries spanning diverse domains such as economics, psychology, mathematics, coding, and more. These queries are drawn from naturally occurring or carefully curated human data. Extensive evaluation reveals that even state-of-the-art retrieval models perform poorly on BRIGHT. The leading model on the MTEB leaderboard (Muennighoff et al., 2023), which achieves a score of 59.0 nDCG@10,1 produces a score of nDCG@10 of 18.0 on BRIGHT. We show that incorporating explicit reasoning about the query improves retrieval performance by up to 12.2 points. Moreover, incorporating retrieved documents from the top-performing retriever boosts question answering performance by over 6.6 points. We believe that BRIGHT paves the way for future research on retrieval systems in more realistic and challenging settings.

High-quality human-annotated data is crucial for modern deep learning pipelines, yet the human annotation process is both costly and time-consuming. Given a constrained human labeling budget, selecting an informative and representative data subset for labeling can significantly reduce human annotation effort. Well-performing state-of-the-art (SOTA) coreset selection methods require ground truth labels over the whole dataset, failing to reduce the human labeling burden. Meanwhile, SOTA label-free coreset selection methods deliver inferior performance due to poor geometry-based difficulty scores. In this paper, we introduce ELFS (Effective Label-Free Coreset Selection), a novel label-free coreset selection method. ELFS significantly improves label-free coreset selection by addressing two challenges: 1) ELFS utilizes deep clustering to estimate training dynamics-based data difficulty scores without ground truth labels; 2) Pseudo-labels introduce a distribution shift in the data difficulty scores, and we propose a simple but effective double-end pruning method to mitigate bias on calculated scores. We evaluate ELFS on four vision benchmarks and show that, given the same vision encoder, ELFS consistently outperforms SOTA label-free baselines. For instance, when using SwAV as the encoder, ELFS outperforms D2 by up to 10.2% in accuracy on ImageNet-1K. We make our code publicly available on GitHub.

We present a method for generating video sequences with coherent motion between a pair of input keyframes. We adapt a pretrained large-scale image-to-video diffusion model (originally trained to generate videos moving forward in time from a single input image) for keyframe interpolation, i.e., to produce a video between two input frames. We accomplish this adaptation through a lightweight fine-tuning technique that produces a version of the model that instead predicts videos moving backwards in time from a single input image. This model (along with the original forward-moving model) is subsequently used in a dual-directional diffusion sampling process that combines the overlapping model estimates starting from each of the two keyframes. Our experiments shows that our method outperforms both existing diffusion-based methods and traditional frame interpolation techniques.

Pre-training and representation learning have been playing an increasingly important role in modern speech processing. Nevertheless, different applications have been relying on different foundation models, since predominant pre-training techniques are either designed for discriminative tasks or generative tasks. In this work, we make the first attempt at building a unified pre-training framework for both types of tasks in speech. We show that with the appropriate design choices for pre-training, one can jointly learn a representation encoder and generative audio decoder that can be applied to both types of tasks. We propose UniWav, an encoder-decoder framework designed to unify pre-training representation learning and generative tasks. On speech recognition, text-to-speech, and speech tokenization, UniWav achieves comparable performance to different existing foundation models, each trained on a specific task. Our findings suggest that a single general-purpose foundation model for speech can be built to replace different foundation models, reducing the overhead and cost of pre-training.

Large language models (LLMs) have significantly benefited from training on diverse, high-quality task-specific data, leading to impressive performance across a range of downstream applications. Current methods often rely on human-annotated data or predefined task templates to direct powerful LLMs in synthesizing task-relevant data for effective model training. However, this dependence on manually designed components may constrain the scope of generated data, potentially overlooking critical edge cases or novel scenarios that could challenge the model. In this paper, we present a novel approach, ReverseGen, designed to automatically generate effective training samples that expose the weaknesses of LLMs. Specifically, we introduce a dedicated proposer trained to produce queries that lead target models to generate unsatisfactory responses. These failure-inducing queries are then used to construct training data, helping to address the models' shortcomings and improve overall performance. Our approach is flexible and can be applied to models of various scales (3B, 7B, and 8B). We evaluate ReverseGen on three key applications—safety, honesty, and math—demonstrating that our generated data is both highly effective and diverse. Models fine-tuned with ReverseGen-generated data consistently outperform those trained on human-annotated or general model-generated data, offering a new perspective on data synthesis for task-specific LLM enhancement.

Time-varying counterfactual prediction (TCP) from observational data supports the answer of when and how to assign multiple sequential treatments, yielding importance in various applications. Despite the progress achieved by recent advances, e.g., LSTM or Transformer based causal approaches, their capability of capturing interactions in long sequences remains to be improved in both prediction performance and running efficiency. In parallel with the development of TCP, the success of the state-space models (SSMs) has achieved remarkable progress toward long-sequence modeling with saved running time. Consequently, studying how Mamba simultaneously benefits the effectiveness and efficiency of TCP becomes a compelling research direction. In this paper, we propose to exploit advantages of the SSMs to tackle the TCP task, by introducing a counterfactual Mamba model with Covariate-based Decorrelation towards Selective Parameters (Mamba-CDSP). Motivated by the over-balancing problem in TCP of the direct covariate balancing methods, we propose to de-correlate between the current treatment and the representation of historical covariates, treatments, and outcomes, which can mitigate the confounding bias while preserve more covariate information. In addition, we show that the overall de-correlation in TCP is equivalent to regularizing the selective parameters of Mamba over each time step, which leads our approach to be effective and lightweight. We conducted extensive experiments on both synthetic and real-world datasets, demonstrating that Mamba-CDSP not only outperforms baselines by a large margin, but also exhibits prominent running efficiency.

Artists are increasingly concerned about advancements in image generation models that can closely replicate their unique artistic styles. In response, several protection tools against style mimicry have been developed that incorporate small adversarial perturbations into artworks published online. In this work, we evaluate the effectiveness of popular protections---with millions of downloads---and show they only provide a false sense of security. We find that low-effort and "off-the-shelf" techniques, such as image upscaling, are sufficient to create robust mimicry methods that significantly degrade existing protections. Through a user study, we demonstrate that **all existing protections can be easily bypassed**, leaving artists vulnerable to style mimicry. We caution that tools based on adversarial perturbations cannot reliably protect artists from the misuse of generative AI, and urge the development of alternative protective solutions.

Kolmogorov-Arnold Networks (KAN) \cite{liu2024kan} were very recently proposed as a potential alternative to the prevalent architectural backbone of many deep learning models, the multi-layer perceptron (MLP). KANs have seen success in various tasks of AI for science, with their empirical efficiency and accuracy demonstrated in function regression, PDE solving, and many more scientific problems. In this article, we revisit the comparison of KANs and MLPs, with emphasis on a theoretical perspective. On the one hand, we compare the representation and approximation capabilities of KANs and MLPs. We establish that MLPs can be represented using KANs of a comparable size. This shows that the approximation and representation capabilities of KANs are at least as good as MLPs. Conversely, we show that KANs can be represented using MLPs, but that in this representation the number of parameters increases by a factor of the KAN grid size. This suggests that KANs with a large grid size may be more efficient than MLPs at approximating certain functions. On the other hand, from the perspective of learning and optimization, we study the spectral bias of KANs compared with MLPs. We demonstrate that KANs are less biased toward low frequencies than MLPs. We highlight that the multi-level learning feature specific to KANs, i.e. grid extension of splines, improves the learning process for high-frequency components. Detailed comparisons with different choices of depth, width, and grid sizes of KANs are made, shedding some light on how to choose the hyperparameters in practice.

Federated Class-Incremental Learning (FCIL) refers to a scenario where a dynamically changing number of clients collaboratively learn an ever-increasing number of incoming tasks. FCIL is known to suffer from local forgetting due to class imbalance at each client and global forgetting due to class imbalance across clients. We develop a mathematical framework for FCIL that formulates local and global forgetting. Then, we propose an approach called Hybrid Rehearsal (HR), which utilizes latent exemplars and data-free techniques to address local and global forgetting, respectively. HR employs a customized autoencoder designed for both data classification and the generation of synthetic data. To determine the embeddings of new tasks for all clients in the latent space of the encoder, the server uses the Lennard-Jones Potential formulations. Meanwhile, at the clients, the decoder decodes the stored low-dimensional latent space exemplars back to the high-dimensional input space, used to address local forgetting. To overcome global forgetting, the decoder generates synthetic data. Furthermore, our mathematical framework proves that our proposed approach HR can, in principle, tackle the two local and global forgetting challenges. In practice, extensive experiments demonstrate that while preserving privacy, our proposed approach outperforms the state-of-the-art baselines on multiple FCIL benchmarks with low compute and memory footprints.

Despite over a decade of legislative efforts to address modern slavery in the supply chains of large corporations, the effectiveness of government oversight remains hampered by the challenge of scrutinizing thousands of statements annually. While Large Language Models (LLMs) can be considered a well established solution for the automatic analysis and summarization of documents, recognizing concrete modern slavery countermeasures taken by companies and differentiating those from vague claims remains a challenging task. To help evaluate and fine-tune LLMs for the assessment of corporate statements, we introduce a dataset composed of 5,731 modern slavery statements taken from the Australian Modern Slavery Register and annotated at the sentence level. This paper details the construction steps for the dataset that include the careful design of annotation specifications, the selection and preprocessing of statements, and the creation of high-quality annotation subsets for effective model evaluations. To demonstrate our dataset's utility, we propose a machine learning methodology for the detection of sentences relevant to mandatory reporting requirements set by the Australian Modern Slavery Act. We then follow this methodology to benchmark modern language models under zero-shot and supervised learning settings.

Thermography is especially valuable for the military and other users of surveillance cameras. Some recent methods based on Neural Radiance Fields (NeRF) are proposed to reconstruct the thermal scenes in 3D from a set of thermal and RGB images. However, unlike NeRF, 3D Gaussian splatting (3DGS) prevails due to its rapid training and real-time rendering. In this work, we propose ThermalGaussian, the first thermal 3DGS approach capable of rendering high-quality images in RGB and thermal modalities. We first calibrate the RGB camera and the thermal camera to ensure that both modalities are accurately aligned. Subsequently, we use the registered images to learn the multimodal 3D Gaussians. To prevent the overfitting of any single modality, we introduce several multimodal regularization constraints. We also develop smoothing constraints tailored to the physical characteristics of the thermal modality. Besides, we contribute a real-world dataset named RGBT-Scenes, captured by a hand-hold thermal-infrared camera, facilitating future research on thermal scene reconstruction. We conduct comprehensive experiments to show that ThermalGaussian achieves photorealistic rendering of thermal images and improves the rendering quality of RGB images. With the proposed multimodal regularization constraints, we also reduced the model's storage cost by 90\%. Our project page is at https://thermalgaussian.github.io/.

Wearable sensors have become ubiquitous thanks to a variety of health tracking features. The resulting continuous and longitudinal measurements from everyday life generate large volumes of data. However, making sense of these observations for scientific and actionable insights is non-trivial. Inspired by the empirical success of generative modeling, where large neural networks learn powerful representations from vast amounts of text, image, video, or audio data, we investigate the scaling properties of wearable sensor foundation models across compute, data, and model size. Using a dataset of up to 40 million hours of in-situ heart rate, heart rate variability, accelerometer, electrodermal activity, skin temperature, and altimeter per-minute data from over 165,000 people, we create LSM, a multimodal foundation model built on the largest wearable-signals dataset with the most extensive range of sensor modalities to date. Our results establish the scaling laws of LSM for tasks such as imputation, interpolation and extrapolation across both time and sensor modalities. Moreover, we highlight how LSM enables sample-efficient downstream learning for tasks including exercise and activity recognition.

Recent advancements in large language models (LLMs) have led to significant breakthroughs in mathematical reasoning capabilities. However, existing benchmarks like GSM8K or MATH are now being solved with high accuracy (e.g., OpenAI o1 achieves 94.8% on MATH dataset), indicating their inadequacy for truly challenging these models. To bridge this gap, we propose a comprehensive and challenging benchmark specifically designed to assess LLMs' mathematical reasoning at the Olympiad level. Unlike existing Olympiad-related benchmarks, our dataset focuses exclusively on mathematics and comprises a vast collection of 4428 competition-level problems with rigorous human annotation. These problems are meticulously categorized into over 33 sub-domains and span more than 10 distinct difficulty levels, enabling a holistic assessment of model performance in Olympiad-mathematical reasoning. Furthermore, we conducted an in-depth analysis based on this benchmark. Our experimental results show that even the most advanced models, OpenAI o1-mini and OpenAI o1-preview, struggle with highly challenging Olympiad-level problems, with 60.54% and 52.55% accuracy, highlighting significant challenges in Olympiad-level mathematical reasoning.

Multi-modal large language models (MLLMs) have shown incredible capabilities in a variety of 2D vision and language tasks. We extend MLLMs’ perceptual capabilities to ground and reason about images in 3-dimensional space. To that end, we first develop a large-scale pretraining dataset for 2D and 3D called LV3D by combining multiple existing 2D and 3D recognition datasets under a common task formulation: as multi-turn question-answering. Next, we introduce a new MLLM named CUBE-LLM and pre-train it on LV3D. We show that pure data scaling makes a strong 3D perception capability without 3D specific architectural design or training objective. CUBE-LLM exhibits intriguing properties similar to LLMs: (1) CUBE-LLM can apply chain-of-thought prompting to improve 3D understanding from 2D context information. (2) CUBE-LLM can follow complex and diverse instructions and adapt to versatile input and output formats. (3) CUBE-LLM can be visually prompted such as 2D box or a set of candidate 3D boxes from specialists. Our experiments on outdoor benchmarks demonstrate that CUBE-LLM significantly outperforms existing baselines by 21.3 points of AP-BEV on the Talk2Car dataset for 3D grounded reasoning and 17.7 points on the DriveLM dataset for complex reasoning about driving scenarios, respectively. CUBE-LLM also shows competitive results in general MLLM benchmarks such as refCOCO for 2D grounding with (87.0) average score, as well as visual question answering benchmarks such as VQAv2, GQA, SQA, POPE, etc. for complex reasoning.

Hallucinations in Large Language Models (LLMs) remain a major obstacle, particularly in high-stakes applications where factual accuracy is critical. While representation editing and reading methods have made strides in reducing hallucinations, their heavy reliance on specialised tools and training on in-domain samples, makes them difficult to scale and prone to overfitting. This limits their accuracy gains and generalizability to diverse datasets. This paper presents a lightweight method, Norm Voting (NoVo), which harnesses the untapped potential of attention head norms to dramatically enhance factual accuracy in zero-shot multiple-choice questions (MCQs). NoVo begins by automatically selecting truth-correlated head norms with an efficient, inference-only algorithm using only 30 random samples, allowing NoVo to effortlessly scale to diverse datasets. Afterwards, selected head norms are employed in a simple voting algorithm, which yields significant gains in prediction accuracy. On TruthfulQA MC1, NoVo surpasses the current state-of-the-art and all previous methods by an astounding margin---at least 19 accuracy points. NoVo demonstrates exceptional generalization to 20 diverse datasets, with significant gains in over 90\% of them, far exceeding all current representation editing and reading methods. NoVo also reveals promising gains to finetuning strategies and building textual adversarial defence. NoVo's effectiveness with head norms opens new frontiers in LLM interpretability, robustness and reliability. Our code is available at: https://github.com/hozhengyi/novo

We introduce {\em generative monoculture}, a behavior observed in large language models (LLMs) characterized by a significant narrowing of model output diversity relative to available training data for a given task: for example, generating only positive book reviews for books with a mixed reception. While in some cases, generative monoculture enhances performance (e.g., LLMs more often produce efficient code), the dangers are exacerbated in others (e.g., LLMs refuse to share diverse opinions). As LLMs are increasingly used in high-impact settings such as education and web search, careful maintenance of LLM output diversity is essential to ensure a variety of facts and perspectives are preserved over time. We experimentally demonstrate the prevalence of generative monoculture through analysis of book review and code generation tasks, and find that simple countermeasures such as altering sampling or prompting strategies are insufficient to mitigate the behavior. Moreover, our results suggest that the root causes of generative monoculture are likely embedded within the LLM's alignment processes, suggesting a need for developing fine-tuning paradigms that preserve or promote diversity.

Diffusion transformers have shown significant effectiveness in both image and video synthesis at the expense of huge computation costs. To address this problem, feature caching methods have been introduced to accelerate diffusion transformers by caching the features in previous timesteps and reusing them in the following timesteps. However, previous caching methods ignore that different tokens exhibit different sensitivities to feature caching, and feature caching on some tokens may lead to 10$\times$ more destruction to the overall generation quality compared with other tokens. In this paper, we introduce token-wise feature caching, allowing us to adaptively select the most suitable tokens for caching, and further enable us to apply different caching ratios to neural layers in different types and depths. Extensive experiments on PixArt-alpha, OpenSora, and DiT demonstrate our effectiveness in both image and video generation with no requirements for training. For instance, 2.36$\times$ and 1.93$\times$ acceleration are achieved on OpenSora and PixArt-$\alpha$ with almost no drop in generation quality. Codes have been released in the supplementary material and Github.

The development of 2D foundation models for image segmentation has been significantly advanced by the Segment Anything Model (SAM). However, achieving similar success in 3D models remains a challenge due to issues such as non-unified data formats, poor model scalability, and the scarcity of labeled data with diverse masks. To this end, we propose a 3D promptable segmentation model Point-SAM, focusing on point clouds. We employ an efficient transformer-based architecture tailored for point clouds, extending SAM to the 3D domain. We then distill the rich knowledge from 2D SAM for Point-SAM training by introducing a data engine to generate part-level and object-level pseudo-labels at scale from 2D SAM. Our model outperforms state-of-the-art 3D segmentation models on several indoor and outdoor benchmarks and demonstrates a variety of applications, such as interactive 3D annotation and zero-shot 3D instance proposal.