ICLR 2025 论文列表

Abstract Top-k selection algorithms are fundamental in a wide range of applications, including high-performance computing, information retrieval, big data processing, and neural network model training. In this paper, we present RTop-K, a highly efficient parallel row-wise top-k selection algorithm specifically designed for GPUs. RTop-K leverages a binary search-based approach to optimize row-wise top-k selection, providing a scalable and accelerated solution. We conduct a detailed analysis of early stopping in our algorithm, showing that it effectively maintains the testing accuracy of neural network models while substantially improving performance. Our GPU implementation of RTop-K demonstrates superior performance over state-of-the-art row-wise top-k GPU implementations, achieving an average speed-up of up to 11.49× with early stopping and 7.29× without early stopping. Moreover, RTop-K accelerates the overall training workflow of MaxK-GNNs, delivering speed-ups ranging from 11.97% to 33.29% across different models and datasets.

Quantum state property estimation (QPE) is a fundamental challenge in quantum many-body problems in physics and chemistry, involving the prediction of characteristics such as correlation and entanglement entropy through statistical analysis of quantum measurement data. Recent advances in deep learning have provided powerful solutions, predominantly using auto-regressive models. These models generally assume an intrinsic ordering among qubits, aiming to approximate the classical probability distribution through sequential training. However, unlike natural language, the entanglement structure of qubits lacks an inherent ordering, hurting the motivation of such models. In this paper, we introduce a novel, non-autoregressive generative model called \textbf{\model}, designed for \underline{\textbf{Qua}}ntum state property estimation using \underline{\textbf{Di}}ffusion \underline{\textbf{M}}odels. \model progressively denoises Gaussian noise into the distribution corresponding to the quantum state, encouraging equal, unbiased treatment of all qubits. \model learns to map physical variables to properties of the ground state of the parameterized Hamiltonian during offline training. Afterwards one can sample from the learned distribution conditioned on previously unseen physical variables to collect measurement records and employ post-processing to predict properties of unknown quantum states. We evaluate \model on large-scale QPE tasks using classically simulated data on the 1D anti-ferromagnetic Heisenberg model with the system size up to 100 qubits. Numerical results demonstrate that \model outperforms baseline models, particularly auto-regressive approaches, under conditions of limited measurement data during training and reduced sample complexity during inference.

We consider the outstanding problem of sampling from an unnormalized density that may be non-log-concave and multimodal. To enhance the performance of simple Markov chain Monte Carlo (MCMC) methods, techniques of annealing type have been widely used. However, quantitative theoretical guarantees of these techniques are under-explored. This study takes a first step toward providing a non-asymptotic analysis of annealed MCMC. Specifically, we establish, for the first time, an oracle complexity of $\widetilde{O}\left(\frac{d\beta^2{\cal A}^2}{\varepsilon^6}\right)$ for the simple annealed Langevin Monte Carlo algorithm to achieve $\varepsilon^2$ accuracy in Kullback-Leibler divergence to the target distribution $\pi\propto{\rm e}^{-V}$ on $\mathbb{R}^d$ with $\beta$-smooth potential $V$. Here, ${\cal A}$ represents the action of a curve of probability measures interpolating the target distribution $\pi$ and a readily sampleable distribution.

Proteins adopt multiple structural conformations to perform their diverse biological functions, and understanding these conformations is crucial for advancing drug discovery. Traditional physics-based simulation methods often struggle with sampling equilibrium conformations and are computationally expensive. Recently, deep generative models have shown promise in generating protein conformations as a more efficient alternative. However, these methods predominantly rely on the diffusion process within a 3D geometric space, which typically centers around the vicinity of metastable states and is often inefficient in terms of runtime. In this paper, we introduce Structure Language Modeling (SLM) as a novel framework for efficient protein conformation generation. Specifically, the protein structures are first encoded into a compact latent space using a discrete variational auto-encoder, followed by conditional language modeling that effectively captures sequence-specific conformation distributions. This enables a more efficient and interpretable exploration of diverse ensemble modes compared to existing methods. Based on this general framework, we instantiate SLM with various popular LM architectures as well as proposing the ESMDiff, a novel BERT-like structure language model fine-tuned from ESM3 with masked diffusion. We verify our approach in various scenarios, including the equilibrium dynamics of BPTI, conformational change pairs, and intrinsically disordered proteins. SLM provides a highly efficient solution, offering a 20-100x speedup than existing methods in generating diverse conformations, shedding light on promising avenues for future research.

This paper is motivated by recent research in the $d$-dimensional stochastic linear bandit literature, which has revealed an unsettling discrepancy: algorithms like Thompson sampling and Greedy demonstrate promising empirical performance, yet this contrasts with their pessimistic theoretical regret bounds. The challenge arises from the fact that while these algorithms may perform poorly in certain problem instances, they generally excel in typical instances. To address this, we propose a new data-driven technique that tracks the geometric properties of the uncertainty ellipsoid around the main problem parameter. This methodology enables us to formulate a data-driven frequentist regret bound, which incorporates the geometric information, for a broad class of base algorithms, including Greedy, OFUL, and Thompson sampling. This result allows us to identify and ``course-correct" problem instances in which the base algorithms perform poorly. The course-corrected algorithms achieve the minimax optimal regret of order $\tilde{\mathcal{O}}(d\sqrt{T})$ for a $T$-period decision-making scenario, effectively maintaining the desirable attributes of the base algorithms, including their empirical efficacy. We present simulation results to validate our findings using synthetic and real data.

In spite of the great potential of large language models (LLMs) across various tasks, their deployment on resource-constrained devices remains challenging due to their excessive computational and memory demands. Quantization has emerged as an effective solution by storing weights in reduced precision. However, utilizing low precisions (i.e.~2/3-bit) to substantially alleviate the memory-boundedness of LLM decoding, still suffers from prohibitive performance drop. In this work, we argue that existing approaches fail to explore the diversity in computational patterns, redundancy, and sensitivity to approximations of the different phases of LLM inference, resorting to a uniform quantization policy throughout. Instead, we propose a novel phase-aware method that selectively allocates precision during different phases of LLM inference, achieving both strong context extraction during prefill and efficient memory bandwidth utilization during decoding. To further address the memory-boundedness of the decoding phase, we introduce Progressive Mixed-Precision Decoding (PMPD), a technique that enables the gradual lowering of precision deeper in the generated sequence, together with a spectrum of precision-switching schedulers that dynamically drive the precision-lowering decisions in either task-adaptive or prompt-adaptive manner. Extensive evaluation across diverse language tasks shows that when targeting Nvidia GPUs, PMPD achieves 1.4$-$12.2$\times$ speedup in matrix-vector multiplications over fp16 models, while when targeting an LLM-optimized NPU, our approach delivers a throughput gain of 3.8$-$8.0$\times$ over fp16 models and up to 1.54$\times$ over uniform quantization approaches while preserving the output quality.

The rapid growth of earth observation systems calls for a scalable approach to interpolate remote-sensing observations. These methods in principle, should acquire more information about the observed field as data grows. Gaussian processes (GPs) are candidate model choices for interpolation. However, due to their poor scalability, they usually rely on inducing points for inference, which restricts their expressivity. Moreover, commonly imposed assumptions such as stationarity prevents them from capturing complex patterns in the data. While deep GPs can overcome this issue, training and making inference with them are difficult, again requiring crude approximations via inducing points. In this work, we instead approach the problem through Bayesian deep learning, where spatiotemporal fields are represented by deep neural networks, whose layers share the inductive bias of stationary GPs on the plane/sphere via random feature expansions. This allows one to (1) capture high frequency patterns in the data, and (2) use mini-batched gradient descent for large scale training. We experiment on various remote sensing data at local/global scales, showing that our approach produce competitive or superior results to existing methods, with well-calibrated uncertainties.

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

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

World model based reinforcement learning (RL) has emerged as a promising approach for autonomous driving, which learns a latent dynamics model and uses it to train a planning policy. To speed up the learning process, the pretrain-finetune paradigm is often used, where online RL is initialized by a pretrained model and a policy learned offline. However, naively performing such initialization in RL may result in dramatic performance degradation during the online interactions in the new task. To tackle this challenge, we first analyze the performance degradation and identify two primary root causes therein: the mismatch of the planning policy and the mismatch of the dynamics model, due to distribution shift. We further analyze the effects of these factors on performance degradation during finetuning, and our findings reveal that the choice of finetuning strategies plays a pivotal role in mitigating these effects. We then introduce AdaWM, an Adaptive World Model based planning method, featuring two key steps: (a) mismatch identification, which quantifies the mismatches and informs the finetuning strategy, and (b) alignment-driven finetuning, which selectively updates either the policy or the model as needed using efficient low-rank updates. Extensive experiments on the challenging CARLA driving tasks demonstrate that AdaWM significantly improves the finetuning process, resulting in more robust and efficient performance in autonomous driving systems.

Large Language Models (LLMs) with the Mixture-of-Experts (MoE) architectures have shown promising performance on various tasks. However, due to the huge model sizes, running them in resource-constrained environments where the GPU memory is not abundant is challenging. Some existing systems propose to use CPU resources to solve that, but they either suffer from the significant overhead of frequently moving data between CPU and GPU, or fail to consider distinct characteristics of CPUs and GPUs. This paper proposes Fiddler, a resource-efficient inference system for MoE models with limited GPU resources. Fiddler strategically utilizes CPU and GPU resources by determining the optimal execution strategy. Our evaluation shows that, unlike state-of-the-art systems that optimize for specific scenarios such as single batch inference or long prefill, Fiddler performs better in all scenarios. Compared against different baselines, Fiddler achieves 1.26 times speed up in single batch inference, 1.30 times in long prefill processing, and 11.57 times in beam search inference. The code of Fiddler is publicly available at https://github.com/efeslab/fiddler.

The training of large models is memory-constrained, one direction to relieve this is training using local loss, like GIM, LoCo, and Forward-Forward algorithms. However, the local loss methods often face the issue of slow or non-convergence. In this paper, we propose a novel BP-modified local loss method that uses the true Backward Propagation (BP) gradient to modify the local loss gradient to improve the performance of local loss training. We use the stochastic modified equation to analyze our method and show that modified offset decreases the bias between the BP gradient and local loss gradient, but introduces additional variance, which results in a bias-variance balance. Numerical experiments on full-tuning and LoKr tuning on the ResNet-50 model and LoRA tuning on the ViT-b16 model on CIFAR-100 datasets show 20.5\% test top-1 accuracy improvement for the Forward-Forward algorithm, 18.6\% improvement for LoCo algorithm and achieve only on average 7.7\% of test accuracy loss compared to the BP algorithm, with up to 75\% memory savings.

End-to-end autonomous driving (E2E-AD) has emerged as a trend in the field of autonomous driving, promising a data-driven, scalable approach to system design. However, existing E2E-AD methods usually adopt the sequential paradigm of perception-prediction-planning, which leads to cumulative errors and training instability. The manual ordering of tasks also limits the system’s ability to leverage synergies between tasks (for example, planning-aware perception and game-theoretic interactive prediction and planning). Moreover, the dense BEV representation adopted by existing methods brings computational challenges for long-range perception and long-term temporal fusion. To address these challenges, we present DriveTransformer, a simplified E2E-AD framework for the ease of scaling up, characterized by three key features: Task Parallelism (All agent, map, and planning queries direct interact with each other at each block), Sparse Representation (Task queries direct interact with raw sensor features), and Streaming Processing (Task queries are stored and passed as history information). As a result, the new framework is composed of three unified operations: task self-attention, sensor cross-attention, temporal cross-attention, which significantly reduces the complexity of system and leads to better training stability. DriveTransformer achieves state-of-the-art performance in both simulated closed-loop benchmark Bench2Drive and real world open-loop benchmark nuScenes with high FPS.

We present STORM, a spatio-temporal reconstruction model designed for reconstructing dynamic outdoor scenes from sparse observations. Existing dynamic reconstruction methods often rely on per-scene optimization, dense observations across space and time, and strong motion supervision, resulting in lengthy optimization times, limited generalization to novel views or scenes, and degenerated quality caused by noisy pseudo-labels for dynamics. To address these challenges, STORM leverages a data-driven Transformer architecture that directly infers dynamic 3D scene representations—parameterized by 3D Gaussians and their velocities—in a single forward pass. Our key design is to aggregate 3D Gaussians from all frames using self-supervised scene flows, transforming them to the target timestep to enable complete (i.e., "amodal") reconstructions from arbitrary viewpoints at any moment in time. As an emergent property, STORM automatically captures dynamic instances and generates high-quality masks using only reconstruction losses. Extensive experiments on public datasets show that STORM achieves precise dynamic scene reconstruction, surpassing state-of-the-art per-scene optimization methods (+4.3 to 6.6 PSNR) and existing feed-forward approaches (+2.1 to 4.7 PSNR) in dynamic regions. STORM reconstructs large-scale outdoor scenes in 200ms, supports real-time rendering, and outperforms competitors in scene flow estimation, improving 3D EPE by 0.422m and Acc5 by 28.02%. Beyond reconstruction, we showcase four additional applications of our model, illustrating the potential of self-supervised learning for broader dynamic scene understanding. For more details, please visit our project at https://jiawei-yang.github.io/STORM/.

The energy-based model provides a unified framework for various learning models where an energy value is assigned to each configuration of random variables based on probability. Recently, different methods have been proposed to derive an energy value out of the logits of a classifier for out-of-distribution (OOD) detection or OOD generalization. However, these methods mainly focus on the energy difference between in-distribution and OOD data samples, neglecting the energy difference among in-distribution data samples. In this paper, we show that the energy among in-distribution data also requires attention. We propose to investigate the energy difference between in-distribution data samples. Both empirically and theoretically, we show that previous methods for subpopulation shift (\emph{e.g.}, long-tail classification) such as data re-weighting and margin control apply implicit energy regularization and we provide a unified framework from the energy perspective. With the influence function, we further extend the energy regularization framework to OOD generalization scenarios where the distribution shift is more implicit compared to the long-tail recognition scenario. We conduct experiments on long-tail datasets, subpopulation shift benchmarks, and OOD generalization benchmarks to show the effectiveness of the proposed energy regularization.

The advancements in Large Language Models (LLMs) have been hindered by their substantial sizes, which necessitates LLM compression methods for practical deployment. Singular Value Decomposition (SVD) offers a promising solution for LLM compression. However, state-of-the-art SVD-based LLM compression meth- ods have two key limitations: truncating smaller singular values may lead to higher compression loss, and the lack of update on the compressed weights after SVD truncation. In this work, we propose SVD-LLM, a SVD-based post-training LLM compression method that addresses the limitations of existing methods. SVD-LLM incorporates a truncation-aware data whitening technique to ensure a direct map- ping between singular values and compression loss. Moreover, SVD-LLM adopts a parameter update with sequential low-rank approximation to compensate for the accuracy degradation after SVD compression. We evaluate SVD-LLM on 10 datasets and seven models from three different LLM families at three different scales. Our results demonstrate the superiority of SVD-LLM over state-of-the-arts, especially at high model compression ratios.

Understanding drivers’ decision-making is crucial for road safety. Although predicting the ego-vehicle’s path is valuable for driver-assistance systems, existing methods mainly focus on external factors like other vehicles’ motions, often neglecting the driver’s attention and intent. To address this gap, we infer the ego-trajectory by integrating the driver’s gaze and the surrounding scene. We introduce RouteFormer, a novel multimodal ego-trajectory prediction network combining GPS data, environmental context, and the driver's field-of-view—comprising first-person video and gaze fixations. We also present the Path Complexity Index (PCI), a new metric for trajectory complexity that enables a more nuanced evaluation of challenging scenarios. To tackle data scarcity and enhance diversity, we introduce GEM, a comprehensive dataset of urban driving scenarios enriched with synchronized driver field-of-view and gaze data. Extensive evaluations on GEM and DR(eye)VE demonstrate that RouteFormer significantly outperforms state-of-the-art methods, achieving notable improvements in prediction accuracy across diverse conditions. Ablation studies reveal that incorporating driver field-of-view data yields significantly better average displacement error, especially in challenging scenarios with high PCI scores, underscoring the importance of modeling driver attention. All data and code are available at meakbiyik.github.io/routeformer.

The growing number of parameters and computational demands of large language models (LLMs) present significant challenges for their efficient deployment. Recently, there is an increasing interest in quantizing weights to extremely low precision while offsetting the resulting error with low-rank, high-precision error reconstruction terms. The combination of quantization and low-rank approximation is now popular in both adapter-based, parameter-efficient fine-tuning methods such as LoftQ and low-precision inference techniques including ZeroQuant-V2. Usually, the low-rank terms are calculated via the singular value decomposition (SVD) of the weight quantization error, minimizing the Frobenius and spectral norms of the weight approximation error. Recent methods like LQ-LoRA and LQER introduced hand-crafted heuristics to minimize errors in layer outputs (activations) rather than weights, resulting improved quantization results. However, these heuristic methods lack an analytical solution to guide the design of quantization error reconstruction terms. In this paper, we revisit this problem and formulate an analytical framework, named Quantization Error Reconstruction Analysis (QERA), and offer a closed-form solution to the problem. We show QERA benefits both existing low-precision fine-tuning and inference methods -- QERA achieves a fine-tuned accuracy gain of $\Delta_{\text{acc}}$ = 6.05\% of 2-bit RoBERTa-base on GLUE compared to LoftQ; and obtains $\Delta_{\text{acc}}$ = 2.97\% higher post-training quantization accuracy of 4-bit Llama-3.1-70B on average than ZeroQuant-V2 and $\Delta_{\text{ppl}}$ = $-$ 0.28 lower perplexity on WikiText2 than LQER.

Large Language Models (LLMs) have demonstrated exceptional performance across diverse tasks, yet their training remains highly resource intensive and susceptible to critical challenges such as training instability. A predominant source of this instability stems from gradient and loss spikes, which disrupt the learning process, often leading to costly interventions like checkpoint recovery and experiment restarts, further amplifying inefficiencies. This paper presents a comprehensive investigation into gradient spikes observed during LLM training, revealing their prevalence across multiple architectures and datasets. Our analysis shows that these spikes can be up to 1000× larger than typical gradients, substantially deteriorating model performance. To address this issue, we propose Spike-Aware Adam with Momentum Reset (SPAM), a novel optimizer designed to counteract gradient spikes through momentum reset and spike-aware gradient clipping. Extensive experiments, including both pre-training and fine-tuning, demonstrate that SPAM consistently surpasses Adam and its variants across a range of model scales. Additionally, SPAM facilitates memory-efficient training by enabling sparse momentum, where only a subset of momentum terms are maintained and updated. When operating under memory constraints, SPAM outperforms state-of-the-art memory-efficient optimizers such as GaLore and Adam-Mini. Our work underscores the importance of mitigating gradient spikes in LLM training and introduces an effective optimization strategy that enhances both training stability and resource efficiency at scale. Code is submitted.