ICLR 2025 Papers

This work investigates the selection of high-quality pre-training data from massive corpora to enhance LMs' capabilities for downstream usage. We formulate data selection as a generalized Optimal Control problem, which can be solved theoretically by Pontryagin's Maximum Principle (PMP), yielding a set of necessary conditions that characterize the relationship between optimal data selection and LM training dynamics. Based on these theoretical results, we introduce **P**MP-based **D**ata **S**election (**PDS**), a framework that approximates optimal data selection by solving the PMP conditions. In our experiments, we adopt PDS to select data from CommmonCrawl and show that the PDS-selected corpus accelerates the learning of LMs and constantly boosts their performance on a wide range of downstream tasks across various model sizes. Moreover, the benefits of PDS extend to ~400B models trained on ~10T tokens, as evidenced by the extrapolation of the test loss curves according to the Scaling Laws. PDS also improves data utilization when the pre-training data is limited, by reducing the data demand by 1.8 times, which helps mitigate the quick exhaustion of available web-crawled corpora. Our code, model, and data can be found at https://github.com/microsoft/LMOps/tree/main/data_selection.

Machine unlearning algorithms are increasingly important as legal concerns arise around the provenance of training data, but verifying the success of unlearning is often difficult. Provable guarantees for unlearning are often limited to supervised learning settings. In this paper, we provide the first theoretical guarantees for unlearning in the pre-training and fine-tuning paradigm by studying topic models, simple bag-of-words language models that can be adapted to solve downstream tasks like retrieval and classification. First, we design a provably effective unlearning algorithm for topic models that incurs a computational overhead independent of the size of the original dataset. Our analysis additionally quantifies the deletion capacity of the model -- i.e., the number of examples that can be unlearned without incurring a significant cost in model performance. Finally, we formally extend our analyses to account for adaptation to a given downstream task. In particular, we design an efficient algorithm to perform unlearning after fine-tuning the topic model via a linear head. Notably, we show that it is easier to unlearn pre-training data from models that have been fine-tuned to a particular task, and one can unlearn this data without modifying the base model.

Self-adaptive large language models (LLMs) aim to solve the challenges posed by traditional fine-tuning methods, which are often computationally intensive and static in their ability to handle diverse tasks. We introduce Transformer-Squared, a novel self-adaptation framework that adapts LLMs for unseen tasks in real-time by selectively adjusting only the singular components of their weight matrices. During inference, Transformer-Squared employs a two-pass mechanism: first, a dispatch system identifies the task properties, and then task-specific 'expert' vectors, trained using reinforcement learning, are dynamically mixed to obtain targeted behavior for the incoming prompt. Our method consistently outperforms ubiquitous approaches such as LoRA, with fewer parameters and greater efficiency. Furthermore, Transformer-Squared demonstrates versatility across different LLM architectures and modalities, including vision-language tasks. Transformer-Squared represents a significant leap forward, offering a scalable, efficient solution for enhancing the adaptability and task-specific performance of LLMs, paving the way for truly dynamic, self-organizing AI systems.

This paper introduces Quantum-PEFT that leverages quantum computations for parameter-efficient fine-tuning (PEFT). Unlike other additive PEFT methods, such as low-rank adaptation (LoRA), Quantum-PEFT exploits an underlying full-rank yet surprisingly parameter efficient _quantum unitary parameterization_. With the use of Pauli parameterization, the number of trainable parameters grows only logarithmically with the ambient dimension, as opposed to linearly as in LoRA-based PEFT methods. Quantum-PEFT achieves vanishingly smaller number of trainable parameters than the lowest-rank LoRA as dimensions grow, enhancing parameter efficiency while maintaining a competitive performance. We apply Quantum-PEFT to several transfer learning benchmarks in language and vision, demonstrating significant advantages in parameter efficiency.

Offline Safe Reinforcement Learning (RL) seeks to address safety constraints by learning from static datasets and restricting exploration. However, these approaches heavily rely on the dataset and struggle to generalize to unseen scenarios safely. In this paper, we aim to improve safety during the deployment of vision-based robotic tasks through online fine-tuning an offline pretrained policy. To facilitate effective fine-tuning, we introduce model-based RL, which is known for its data efficiency. Specifically, our method employs in-sample optimization to improve offline training efficiency while incorporating reachability guidance to ensure safety. After obtaining an offline safe policy, a safe policy expansion approach is leveraged for online fine-tuning. The performance of our method is validated on simulation benchmarks with five vision-only tasks and through real-world robot deployment using limited data. It demonstrates that our approach significantly improves the generalization of offline policies to unseen safety-constrained scenarios. To the best of our knowledge, this is the first work to explore offline-to-online RL for safe generalization tasks. The videos are available at https://sunlighted.github.io/fosp_web/.

It is generally perceived that Dynamic Sparse Training opens the door to a new era of scalability and efficiency for artificial neural networks at, perhaps, some costs in accuracy performance for the classification task. At the same time, Dense Training is widely accepted as being the "de facto" approach to train artificial neural networks if one would like to maximize their robustness against image corruption. In this paper, we question this general practice. Consequently, \textit{we claim that}, contrary to what is commonly thought, the Dynamic Sparse Training methods can consistently outperform Dense Training in terms of robustness accuracy, particularly if the efficiency aspect is not considered as a main objective (i.e., sparsity levels between 10\% and up to 50\%), without adding (or even reducing) resource cost. We validate our claim on two types of data, images and videos, using several traditional and modern deep learning architectures for computer vision and three widely studied Dynamic Sparse Training algorithms. Our findings reveal a new yet-unknown benefit of Dynamic Sparse Training and open new possibilities in improving deep learning robustness beyond the current state of the art.

Point-supervised facial expression spotting (P-FES) aims to localize facial expression instances in untrimmed videos, requiring only a single timestamp label for each instance during training. To address label sparsity, hard pseudo-labeling is often employed to propagate point labels to unlabeled frames; however, this approach can lead to confusion when distinguishing between neutral and expression frames with various intensities, which can negatively impact model performance. In this paper, we propose a two-branch framework for P-FES that incorporates a Gaussian-based instance-adaptive Intensity Modeling (GIM) module for soft pseudo-labeling. GIM models the expression intensity distribution for each instance. Specifically, we detect the pseudo-apex frame around each point label, estimate the duration, and construct a Gaussian distribution for each expression instance. We then assign soft pseudo-labels to pseudo-expression frames as intensity values based on the Gaussian distribution. Additionally, we introduce an Intensity-Aware Contrastive (IAC) loss to enhance discriminative feature learning and suppress neutral noise by contrasting neutral frames with expression frames of various intensities. Extensive experiments on the SAMM-LV and CAS(ME)$^2$ datasets demonstrate the effectiveness of our proposed framework. Code is available at https://github.com/KinopioIsAllIn/GIM.

Large language models show impressive abilities in memorizing world knowledge, which leads to concerns regarding memorization of private information, toxic or sensitive knowledge, and copyrighted content. We introduce the problem of Large Scale Knowledge Washing, focusing on unlearning an extensive amount of factual knowledge. Previous unlearning methods usually define the reverse loss and update the model via backpropagation, which may affect the model's fluency and reasoning ability or even destroy the model due to extensive training with the reverse loss. Existing works introduce additional data from downstream tasks to prevent the model from losing capabilities, which requires downstream task awareness. Controlling the tradeoff of unlearning existing knowledge while maintaining existing capabilities is also challenging. To this end, we propose LaW (Large Scale Washing), where we update the MLP layers in decoder-only large language models to perform knowledge washing, as inspired by model editing methods. We derive a new objective with the knowledge to be unlearned to update the weights of certain MLP layers. Experimental results demonstrate the effectiveness of LaW in forgetting target knowledge while maximally maintaining reasoning ability. The code will be open-sourced.

Large language models (LLMs) have been used to generate formal proofs of mathematical theorems in proofs assistants such as Lean. However, we often want to optimize a formal proof with respect to various criteria, depending on its downstream use. For example, we may want a proof to adhere to a certain style, be declaratively structured, or concise. Having suitably optimized proofs is also important for learning tasks, especially since human-written proofs may not optimal for that purpose. To this end, we study a new problem of automated proof optimization: rewriting a proof so that it is correct and optimizes for an arbitrary criterion, such as length or declarativity. As a first method for automated proof optimization, we present ImProver, a large-language-model agent that rewrites proofs to optimize arbitrary user-defined metrics in Lean. We find that naively applying LLMs to proof optimization falls short, and we incorporate various improvements into ImProver, such as the use of symbolic Lean context in a novel Chain-of-States technique, as well as error-correction and retrieval. We test ImProver on rewriting real-world undergraduate, competition, and research-level mathematics theorems, finding that ImProver is capable of rewriting proofs so that they are substantially shorter and more declarative in structure.

Large Language Models (LLMs), when used for conditional text generation, often produce hallucinations, i.e., information that is unfaithful or not grounded in the input context. This issue arises in typical conditional text generation tasks, such as text summarization and data-to-text generation, where the goal is to produce fluent text based on contextual input. When fine-tuned on specific domains, LLMs struggle to provide faithful answers to a given context, often adding information or generating errors. One underlying cause of this issue is that LLMs rely on statistical patterns learned from their training data. This reliance can interfere with the model's ability to stay faithful to a provided context, leading to the generation of ungrounded information. We build upon this observation and introduce a novel self-supervised method for generating a training set of unfaithful samples. We then refine the model using a training process that encourages the generation of grounded outputs over unfaithful ones, drawing on preference-based training. Our approach leads to significantly more grounded text generation, outperforming existing self-supervised techniques in faithfulness, as evaluated through automatic metrics, LLM-based assessments, and human evaluations.

Hierarchical policies enable strong performance in many sequential decision-making problems, such as those with high-dimensional action spaces, those requiring long-horizon planning, and settings with sparse rewards. However, learning hierarchical policies from static offline datasets presents a significant challenge. Crucially, actions taken by higher-level policies may not be directly observable within hierarchical controllers, and the offline dataset might have been generated using a different policy structure, hindering the use of standard offline learning algorithms. In this work, we propose $\textit{OHIO}$: a framework for offline reinforcement learning (RL) of hierarchical policies. Our framework leverages knowledge of the policy structure to solve the $\textit{inverse problem}$, recovering the unobservable high-level actions that likely generated the observed data under our hierarchical policy. This approach constructs a dataset suitable for off-the-shelf offline training. We demonstrate our framework on robotic and network optimization problems and show that it substantially outperforms end-to-end RL methods and improves robustness. We investigate a variety of instantiations of our framework, both in direct deployment of policies trained offline and when online fine-tuning is performed. Code and data are available at https://ohio-offline-hierarchical-rl.github.io.

Existing reconstruction-based novel view synthesis methods for driving scenes focus on synthesizing camera views along the recorded trajectory of the ego vehicle. Their image rendering performance will severely degrade on viewpoints falling out of the recorded trajectory, where camera rays are untrained. We propose FreeVS, a novel fully generative approach that can synthesize camera views on free new trajectories in real driving scenes. To control the generation results to be 3D consistent with the real scenes and accurate in viewpoint pose, we propose the pseudo-image representation of view priors to control the generation process. Viewpoint translation simulation is applied on pseudo-images to simulate camera movement in each direction. Once trained, FreeVS can be applied to any validation sequences without reconstruction process and synthesis views on novel trajectories. Moreover, we propose two new challenging benchmarks tailored to driving scenes, which are novel camera synthesis and novel trajectory synthesis, emphasizing the freedom of viewpoints. Given that no ground truth images are available on novel trajectories, we also propose to evaluate the consistency of images synthesized on novel trajectories with 3D perception models. Experiments on the Waymo Open Dataset show that FreeVS has a strong image synthesis performance on both the recorded trajectories and novel trajectories. The code is released. Project page: https://freevs24.github.io/.

The transformer's context window is vital for tasks such as few-shot learning and conditional generation as it preserves previous tokens for active memory. However, as the context lengths increase, the computational costs grow quadratically, hindering the deployment of large language models (LLMs) in real-world, long sequence scenarios. Although some recent key-value caching (KV Cache) methods offer linear inference complexity, they naively manage the stored context, prematurely evicting tokens and losing valuable information. Moreover, they lack an optimized prefill/prompt stage strategy, resulting in higher latency than even quadratic attention for realistic context sizes. In response, we introduce a novel mechanism that leverages cascading sub-cache buffers to selectively retain the most relevant tokens, enabling the model to maintain longer context histories without increasing the cache size. Our approach outperforms linear caching baselines across key benchmarks, including streaming perplexity, question answering, book summarization, and passkey retrieval, where it retains better retrieval accuracy at 1M tokens after four doublings of the cache size of 65K. Additionally, our method reduces prefill stage latency by a factor of 6.8 when compared to flash attention on 1M tokens. These innovations not only enhance the computational efficiency of LLMs but also pave the way for their effective deployment in resource-constrained environments, enabling large-scale, real-time applications with significantly reduced latency.

Large language models (LLMs) have demonstrated exceptional reasoning capabilities, enabling them to solve various complex problems. Recently, this ability has been applied to the paradigm of tool learning. Tool learning involves providing examples of tool usage and their corresponding functions, allowing LLMs to formulate plans and demonstrate the process of invoking and executing each tool. LLMs can address tasks that they cannot complete independently, thereby enhancing their potential across different tasks. However, this approach faces two key challenges. First, redundant error correction leads to unstable planning and long execution time. Additionally, designing a correct plan among multiple tools is also a challenge in tool learning. To address these issues, we propose Tool-Planner, a task-processing framework based on toolkits. Tool-Planner groups tools based on the API functions with the same function into a toolkit and allows LLMs to implement planning across the various toolkits. When a tool error occurs, the language model can reselect and adjust tools based on the toolkit. Experiments show that our approach demonstrates a high pass and win rate across different datasets and optimizes the planning scheme for tool learning in models such as GPT-4 and Claude 3, showcasing the potential of our method. Our code is public at https://github.com/OceannTwT/Tool-Planner.

Deep learning (DL) has greatly advanced audio classification, yet the field is limited by the scarcity of large-scale benchmark datasets that have propelled progress in other domains. While AudioSet is a pivotal step to bridge this gap as a universal-domain dataset, its restricted accessibility and limited range of evaluation use cases challenge its role as the sole resource. Therefore, we introduce BirdSet, a large-scale benchmark data set for audio classification focusing on avian bioacoustics. BirdSet surpasses AudioSet with over 6,800 recording hours ($\uparrow17\%$) from nearly 10,000 classes ($\uparrow18\times$) for training and more than 400 hours ($\uparrow7\times$) across eight strongly labeled evaluation datasets. It serves as a versatile resource for use cases such as multi-label classification, covariate shift or self-supervised learning. We benchmark six well-known DL models in multi-label classification across three distinct training scenarios and outline further evaluation use cases in audio classification. We host our dataset on Hugging Face for easy accessibility and offer an extensive codebase to reproduce our results.

In this work, we tackle the task of learning 3D human Gaussians from a single image, focusing on recovering detailed appearance and geometry including unobserved regions. We introduce a single-view generalizable Human Gaussian Model (HGM), which employs a novel generate-then-refine pipeline with the guidance from human body prior and diffusion prior. Our approach uses a ControlNet to refine rendered back-view images from coarse predicted human Gaussians, then uses the refined image along with the input image to reconstruct refined human Gaussians. To mitigate the potential generation of unrealistic human poses and shapes, we incorporate human priors from the SMPL-X model as a dual branch, propagating image features from the SMPL-X volume to the image Gaussians using sparse convolution and attention mechanisms. Given that the initial SMPL-X estimation might be inaccurate, we gradually refine it with our HGM model. We validate our approach on several publicly available datasets. Our method surpasses previous methods in both novel view synthesis and surface reconstruction. Our approach also exhibits strong generalization for cross-dataset evaluation and in-the-wild images.

The majority of online continual learning (CL) advocates single-epoch training and imposes restrictions on the size of replay memory. However, single-epoch training would incur a different amount of computations per CL algorithm, and the additional storage cost to store logit or model in addition to replay memory is largely ignored in calculating the storage budget. Arguing different computational and storage budgets hinder fair comparison among CL algorithms in practice, we propose to use floating point operations (FLOPs) and total memory size in Byte as a metric for computational and memory budgets, respectively, to compare and develop CL algorithms in the same ‘total resource budget.’ To improve a CL method in a limited total budget, we propose adaptive layer freezing that does not update the layers for less informative batches to reduce computational costs with a negligible loss of accuracy. In addition, we propose a memory retrieval method that allows the model to learn the same amount of knowledge as using random retrieval in fewer iterations. Empirical validations on the CIFAR-10/100, CLEAR-10/100, and ImageNet-1K datasets demonstrate that the proposed approach outperforms the state-of-the-art methods within the same total budget. Furthermore, we validate its effectiveness in the Multi-modal Concept incremental Learning setup with multimodal large language models, such as LLaVA-1.5-7B. Code is available at https://github.com/snumprlab/budgeted-cl.

We present a novel approach to calibrating linguistic expressions of certainty, e.g., "Maybe" and "Likely". Unlike prior work that assigns a single score to each certainty phrase, we model uncertainty as distributions over the simplex to capture their semantics more accurately. To accommodate this new representation of certainty, we generalize existing measures of miscalibration and introduce a novel post-hoc calibration method. Leveraging these tools, we analyze the calibration of both humans (e.g., radiologists) and computational models (e.g., language models) and provide interpretable suggestions to improve their calibration.

Metal-organic frameworks (MOFs) are a class of crystalline materials with promising applications in many areas such as carbon capture and drug delivery. In this work, we introduce MOFFlow, the first deep generative model tailored for MOF structure prediction. Existing approaches, including ab initio calculations and even deep generative models, struggle with the complexity of MOF structures due to the large number of atoms in the unit cells. To address this limitation, we propose a novel Riemannian flow matching framework that reduces the dimensionality of the problem by treating the metal nodes and organic linkers as rigid bodies, capitalizing on the inherent modularity of MOFs. By operating in the $SE(3)$ space, MOFFlow effectively captures the roto-translational dynamics of these rigid components in a scalable way. Our experiment demonstrates that MOFFlow accurately predicts MOF structures containing several hundred atoms, significantly outperforming conventional methods and state-of-the-art machine learning baselines while being much faster. Code available at https://github.com/nayoung10/MOFFlow.