ICLR 2025 论文列表

By harnessing the potent generative capabilities of pre-trained large video diffusion models, we propose a new novel view synthesis paradigm that operates without the need for training. The proposed method adaptively modulates the diffusion sampling process with the given views to enable the creation of visually pleasing results from single or multiple views of static scenes or monocular videos of dynamic scenes. Specifically, built upon our theoretical modeling, we iteratively modulate the score function with the given scene priors represented with warped input views to control the video diffusion process. Moreover, by theoretically exploring the boundary of the estimation error, we achieve the modulation in an adaptive fashion according to the view pose and the number of diffusion steps. Extensive evaluations on both static and dynamic scenes substantiate the significant superiority of our method over state-of-the-art methods both quantitatively and qualitatively. The source code can be found on https://github.com/ZHU-Zhiyu/NVS_Solver.

Molecular docking is a key task in computational biology that has attracted increasing interest from the machine learning community. While existing methods have achieved success, they generally treat each protein-ligand pair in isolation. Inspired by the biochemical observation that ligands binding to the same target protein tend to adopt similar poses, we propose \textsc{GroupBind}, a novel molecular docking framework that simultaneously considers multiple ligands docking to a protein. This is achieved by introducing an interaction layer for the group of ligands and a triangle attention module for embedding protein-ligand and group-ligand pairs. By integrating our approach with diffusion based docking model, we set a new state-of-the-art performance on the PDBBind blind docking benchmark, demonstrating the effectiveness of our paradigm in enhancing molecular docking accuracy.

While large models trained with self-supervised learning on offline datasets have shown remarkable capabilities in text and image domains, achieving the same generalisation for agents that act in sequential decision problems remains an open challenge. In this work, we take a step towards this goal by procedurally generating tens of millions of 2D physics-based tasks and using these to train a general reinforcement learning (RL) agent for physical control. To this end, we introduce Kinetix: an open-ended space of physics-based RL environments that can represent tasks ranging from robotic locomotion and grasping to video games and classic RL environments, all within a unified framework. Kinetix makes use of our novel hardware-accelerated physics engine Jax2D that allows us to cheaply simulate billions of environment steps during training. Our trained agent exhibits strong physical reasoning capabilities in 2D space, being able to zero-shot solve unseen human-designed environments. Furthermore, fine-tuning this general agent on tasks of interest shows significantly stronger performance than training an RL agent *tabula rasa*. This includes solving some environments that standard RL training completely fails at. We believe this demonstrates the feasibility of large scale, mixed-quality pre-training for online RL and we hope that Kinetix will serve as a useful framework to investigate this further.

Optimization methods are crucial to the success of machine learning, with Stochastic Gradient Descent (SGD) serving as a foundational algorithm for training models. However, SGD is often sensitive to the choice of the learning rate, which necessitates extensive hyperparameter tuning. In this work, we introduce a new variant of SGD that brings enhanced stability in two key aspects. First, our method allows the use of the same fixed learning rate to attain optimal convergence rates regardless of the noise magnitude, eliminating the need to adjust learning rates between noiseless and noisy settings. Second, our approach achieves these optimal rates over a wide range of learning rates, significantly reducing sensitivity compared to standard SGD, which requires precise learning rate selection. Our key innovation is a novel gradient estimator based on a double-momentum mechanism that combines two recent momentum-based techniques. Utilizing this estimator, we design both standard and accelerated algorithms that are robust to the choice of learning rate. Specifically, our methods attain optimal convergence rates in both noiseless and noisy stochastic convex optimization scenarios without the need for learning rate decay or fine-tuning. We also prove that our approach maintains optimal performance across a wide spectrum of learning rates, underscoring its stability and practicality. Empirical studies further validate the robustness and enhanced stability of our approach.

Self-supervised learning (SSL) aims to learn meaningful representations from unlabeled data. Orthogonal Low-rank Embedding (OLE) shows promise for SSL by enhancing intra-class similarity in a low-rank subspace and promoting inter-class dissimilarity in a high-rank subspace, making it particularly suitable for multi-view learning tasks. However, directly applying OLE to SSL poses significant challenges: (1) the virtually infinite number of "classes" in SSL makes achieving the OLE objective impractical, leading to representational collapse; and (2) low-rank constraints may fail to distinguish between positively and negatively correlated features, further undermining learning. To address these issues, we propose SSOLE (Self-Supervised Orthogonal Low-rank Embedding), a novel framework that integrates OLE principles into SSL by (1) decoupling the low-rank and high-rank enforcement to align with SSL objectives; and (2) applying low-rank constraints to feature deviations from their mean, ensuring better alignment of positive pairs by accounting for the signs of cosine similarities. Our theoretical analysis and empirical results demonstrate that these adaptations are crucial to SSOLE’s effectiveness. Moreover, SSOLE achieves competitive performance across SSL benchmarks without relying on large batch sizes, memory banks, or dual-encoder architectures, making it an efficient and scalable solution for self-supervised tasks. Code is available at https://github.com/husthuaan/ssole.

When learning from graph data, the graph and the node features both give noisy information about the node labels. In this paper we propose an algorithm to **j**ointly **d**enoise the features and **r**ewire the graph (JDR), which improves the performance of downstream node classification graph neural nets (GNNs). JDR works by aligning the leading spectral spaces of graph and feature matrices. It approximately solves the associated non-convex optimization problem in a way that handles graphs with multiple classes and different levels of homophily or heterophily. We theoretically justify JDR in a stylized setting and show that it consistently outperforms existing rewiring methods on a wide range of synthetic and real-world node classification tasks.

Recent advancements in video diffusion models have established a strong foundation for developing world models with practical applications. The next challenge lies in exploring how an agent can leverage these foundation models to understand, interact with, and plan within observed environments. This requires adding more controllability to the model, transforming it into a versatile game engine capable of dynamic manipulation and control. To address this, we investigated three key conditioning factors: camera, context frame, and text, identifying limitations in current model designs. Specifically, the fusion of camera embeddings with video features leads to camera control being influenced by those features. Additionally, while textual information compensates for necessary spatiotemporal structures, it often intrudes into already observed parts of the scene. To tackle these issues, we designed the Spacetime Epipolar Attention Layer, which ensures that egomotion generated by the model strictly aligns with the camera’s movement through rigid constraints. Moreover, we propose the CI2V-adapter, which uses camera information to better determine whether to prioritize textual or visual embeddings, thereby alleviating the issue of textual intrusion into observed areas. Through extensive experiments, we demonstrate that our new model EgoSim achieves excellent results on both the RealEstate and newly repurposed Epic-Field datasets. For more results, please refer to https://egosim.github.io/EgoSim/.

Recent studies demonstrate that two-sample test can effectively detect machine-generated texts (MGTs) with excellent adaptation ability to texts generated by newer LLMs. However, two-sample test-based detection relies on the assumption that human-written texts (HWTs) must follow the distribution of seen HWTs. As a result, it tends to make mistakes in identifying HWTs that deviate from the seen HWT distribution, limiting their use in sensitive areas like academic integrity verification. To address this issue, we propose to employ non-parametric kernel relative test to detect MGTs by testing whether it is statistically significant that the distribution of a text to be tested is closer to the distribution of HWTs than to the MGTs' distribution. We further develop a kernel optimisation algorithm in relative test to select the best kernel that can enhance the testing capability for MGT detection. As relative test does not assume that a text to be tested must belong exclusively to either MGTs or HWTs, relative test can largely reduce the false positive error compared to two-sample test, offering significant advantages in practice. Extensive experiments demonstrate the superior performance of our method, compared to state-of-the-art non-parametric and parametric detectors. The code and demo are available: https://github.com/xLearn-AU/R-Detect.

With the rapid development of AI-generated content, the future internet may be inundated with synthetic data, making the discrimination of authentic and credible multimodal data increasingly challenging. Synthetic data detection has thus garnered widespread attention, and the performance of large multimodal models (LMMs) in this task has attracted significant interest. LMMs can provide natural language explanations for their authenticity judgments, enhancing the explainability of synthetic content detection. Simultaneously, the task of distinguishing between real and synthetic data effectively tests the perception, knowledge, and reasoning capabilities of LMMs. In response, we introduce LOKI, a novel benchmark designed to evaluate the ability of LMMs to detect synthetic data across multiple modalities. LOKI encompasses video, image, 3D, text, and audio modalities, comprising 18K carefully curated questions across 26 subcategories with clear difficulty levels. The benchmark includes coarse-grained judgment and multiple-choice questions, as well as fine-grained anomaly selection and explanation tasks, allowing for a comprehensive analysis of LMMs. We evaluated 22 open-source LMMs and 6 closed-source models on LOKI, highlighting their potential as synthetic data detectors and also revealing some limitations in the development of LMM capabilities. More information about LOKI can be found at https://opendatalab.github.io/LOKI/.

Recent advancements in generalizable deep image denoising have catalyzed the development of robust noise-handling models. The current state-of-the-art, Masked Training (MT), constructs a masked swinir model which is trained exclusively on Gaussian noise ($\sigma$=15) but can achieve commendable denoising performance across various noise types (*i.e.* speckle noise, poisson noise). However, this method, while focusing on content reconstruction, often produces over-smoothed images and poses challenges in mask ratio optimization, complicating its integration with other methodologies. In response, this paper introduces RNINet, a novel architecture built on a streamlined encoder-decoder framework to enhance both efficiency and overall performance. Initially, we train a pure RNINet (only simple encoder-decoder) on individual noise types, observing that feature statistics such as mean and variance shift in response to different noise conditions. Leveraging these insights, we incorporate a noise injection block that injects random noise into feature statistics within our framework, significantly improving generalization across unseen noise types. Our framework not only simplifies the architectural complexity found in MT but also delivers superior performance. Comprehensive experimental evaluations demonstrate that our method outperforms MT in various unseen noise conditions in terms of denoising effectiveness and computational efficiency (lower MACs and GPU memory usage), achieving up to 10 times faster inference speeds and underscoring it's capability for large scale deployments.

Large language models (LLMs) have demonstrated remarkable potential in solving complex tasks across diverse domains, typically by employing agentic workflows that follow detailed instructions and operational sequences. However, constructing these workflows requires significant human effort, limiting scalability and generalizability. Recent research has sought to automate the generation and optimization of these workflows, but existing methods still rely on initial manual setup and fall short of achieving fully automated and effective workflow generation. To address this challenge, we reformulate workflow optimization as a search problem over code-represented workflows, where LLM-invoking nodes are connected by edges. We introduce AFLOW, an automated framework that efficiently explores this space using Monte Carlo Tree Search, iteratively refining workflows through code modification, tree-structured experience, and execution feedback. Empirical evaluations across six benchmark datasets demonstrate AFLOW's efficacy, yielding a 5.7% average improvement over state-of-the-art baselines. Furthermore, AFLOW enables smaller models to outperform GPT-4o on specific tasks at 4.55% of its inference cost in dollars. The code is available at https://github.com/FoundationAgents/AFlow.

Machine Learning-based heuristics have recently shown impressive performance in solving a variety of hard combinatorial optimization problems (COPs). However they generally rely on a separate neural model, specialized and trained for each single problem. Any variation of a problem requires adjustment of its model and re-training from scratch. In this paper, we propose GOAL (for Generalist combinatorial Optimization Agent Learner), a generalist model capable of efficiently solving multiple COPs and which can be fine-tuned to solve new COPs. GOAL consists of a single backbone plus light-weight problem-specific adapters for input and output processing. The backbone is based on a new form of mixed-attention blocks which allows to handle problems defined on graphs with arbitrary combinations of node, edge and instance-level features. Additionally, problems which involve heterogeneous types of nodes or edges are handled through a novel multi-type transformer architecture, where the attention blocks are duplicated to attend the meaningful combinations of types while relying on the same shared parameters. We train GOAL on a set of routing, scheduling and classic graph problems and show that it is only slightly inferior to the specialized baselines while being the first multi-task model that solves a wide range of COPs. Finally we showcase the strong transfer learning capacity of GOAL by fine-tuning it on several new problems. Our code is available at https://github.com/naver/goal-co .

We introduce integral performance approximation (IPA), a new continuous-time reinforcement learning (CT-RL) control method. It leverages an affine nonlinear dynamic model, which partially captures the dynamics of the physical environment, alongside state-action trajectory data to enable optimal control with great data efficiency and robust control performance. Utilizing Kleinman algorithm structures allows IPA to provide theoretical guarantees of learning convergence, solution optimality, and closed-loop stability. Furthermore, we demonstrate the effectiveness of IPA on three CT-RL environments including hypersonic vehicle (HSV) control, which has additional challenges caused by unstable and nonminimum phase dynamics. As a result, we demonstrate that the IPA method leads to new, SOTA control design and performance in CT-RL.

Given the limitations of backpropagation, perturbation-based gradient computation methods have recently gained focus for learning with only forward passes, also referred to as queries. Conventional forward learning consumes enormous queries on each data point for accurate gradient estimation through Monte Carlo sampling, which hinders the scalability of those algorithms. However, not all data points deserve equal queries for gradient estimation. In this paper, we study the problem of improving the forward learning efficiency from a novel perspective: how to reduce the gradient estimation variance with minimum cost? For this, we allocate the optimal number of queries within a set budget during training to balance estimation accuracy and computational efficiency. Specifically, with a simplified proxy objective and a reparameterization technique, we derive a novel plug-and-play query allocator with minimal parameters. Theoretical results are carried out to verify its optimality. We conduct extensive experiments for fine-tuning Vision Transformers on various datasets and further deploy the allocator to two black-box applications: prompt tuning and multimodal alignment for foundation models. All findings demonstrate that our proposed allocator significantly enhances the scalability of forward-learning algorithms, paving the way for real-world applications. The implementation is available at https://github.com/RTkenny/FLOPS-Forward-Learning-with-OPtimal-Sampling.

Although recent generative image compression methods have demonstrated impressive potential in optimizing the rate-distortion-perception trade-off, they still face the critical challenge of flexible rate adaptation to diverse compression necessities and scenarios. To overcome this challenge, this paper proposes a $\textbf{Control}$lable $\textbf{G}$enerative $\textbf{I}$mage $\textbf{C}$ompression framework, $\textbf{Control-GIC}$, the first capable of fine-grained bitrate adaptation across a broad spectrum while ensuring high-fidelity and generality compression. We base Control-GIC on a VQGAN framework representing an image as a sequence of variable-length codes ($\textit{i.e.}$ VQ-indices), which can be losslessly compressed and exhibits a direct positive correlation with bitrates. Drawing inspiration from the classical coding principle, we correlate the information density of local image patches with their granular representations. Hence, we can flexibly determine a proper allocation of granularity for the patches to achieve dynamic adjustment for VQ-indices, resulting in desirable compression rates. We further develop a probabilistic conditional decoder capable of retrieving historic encoded multi-granularity representations according to transmitted codes, and then reconstruct hierarchical granular features in the formalization of conditional probability, enabling more informative aggregation to improve reconstruction realism. Our experiments show that Control-GIC allows highly flexible and controllable bitrate adaptation where the results demonstrate its superior performance over recent state-of-the-art methods.

Information retrieval (IR) systems have played a vital role in modern digital life and have cemented their continued usefulness in this new era of generative AI via retrieval-augmented generation. With strong language processing capabilities and remarkable versatility, large language models (LLMs) have become popular choices for zero-shot re-ranking in IR systems. So far, LLM-based re-ranking methods rely on strong generative capabilities, which restricts their use to either specialized or powerful proprietary models. Given these restrictions, we ask: is autoregressive generation necessary and optimal for LLMs to perform re-ranking? We hypothesize that there are abundant signals relevant to re-ranking within LLMs that might not be used to their full potential via generation. To more directly leverage such signals, we propose in-context re-ranking (ICR), a novel method that leverages the change in attention pattern caused by the search query for accurate and efficient re-ranking. We assume that more relevant documents should receive more attention weights when an LLM is processing the query tokens, and leverage such signals for re-ranking. To mitigate the intrinsic biases in LLMs, we propose a calibration method using a content-free query. Due to the absence of generation, ICR only requires two ($O(1)$) forward passes to re-rank $N$ documents, making it substantially more efficient than generative re-ranking methods that require at least $O(N)$ forward passes. Our novel design also enables ICR to be applied to any LLM without specialized training while guaranteeing a well-formed ranking. Extensive experiments with two popular open-weight LLMs on standard single-hop and multi-hop information retrieval benchmarks show that ICR outperforms RankGPT while cutting the latency by more than 60% in practice. Through detailed analyses, we show that ICR's performance is specially strong on tasks that require more complex re-ranking signals, such as handling contextualization and contradiction between the query and passages, as well as information integration across multiple passages. Our findings call for further exploration on novel ways of utilizing open-weight LLMs beyond text generation.

In this paper, we explore the two-point zeroth-order gradient estimator and identify the distribution of random perturbations that minimizes the estimator's asymptotic variance as the perturbation stepsize tends to zero. We formulate it as a constrained functional optimization problem over the space of perturbation distributions. Our findings reveal that such desired perturbations can align directionally with the true gradient, instead of maintaining a fixed length. While existing research has largely focused on fixed-length perturbations, the potential advantages of directional alignment have been overlooked. To address this gap, we delve into the theoretical and empirical properties of the directionally aligned perturbation (DAP) scheme, which adaptively offers higher accuracy along critical directions. Additionally, we provide a convergence analysis for stochastic gradient descent using $\delta$-unbiased random perturbations, extending existing complexity bounds to a wider range of perturbations. Through empirical evaluations on both synthetic problems and practical tasks, we demonstrate that DAPs outperform traditional methods under specific conditions.

Optimizing black-box functions is a fundamental problem in science and engineering. To solve this problem, many approaches learn a surrogate function that estimates the underlying objective from limited historical evaluations. Large Language Models (LLMs), with their strong pattern-matching capabilities via pretraining on vast amounts of data, stand out as a potential candidate for surrogate modeling. However, directly prompting a pretrained language model to produce predictions is not feasible in many scientific domains due to the scarcity of domain-specific data in the pretraining corpora and the challenges of articulating complex problems in natural language. In this work, we introduce LICO, a general-purpose model that extends arbitrary base LLMs for black-box optimization, with a particular application to the molecular domain. To achieve this, we equip the language model with a separate embedding layer and prediction layer, and train the model to perform in-context predictions on a diverse set of functions defined over the domain. Once trained, LICO can generalize to unseen molecule properties simply via in-context prompting. LICO performs competitively on PMO, a challenging molecular optimization benchmark comprising 23 objective functions, and achieves state-of-the-art performance on its low-budget version PMO-1K.

Indexing is an important step towards strong performance in retrieval-augmented generation (RAG) systems. However, existing methods organize data based on either semantic similarity (similarity) or related information (relatedness), but do not cover both perspectives comprehensively. Our analysis reveals that modeling only one perspective results in insufficient knowledge synthesis, leading to suboptimal performance on complex tasks requiring multihop reasoning. In this paper, we propose SiReRAG, a novel RAG indexing approach that explicitly considers both similar and related information. On the similarity side, we follow existing work and explore some variances to construct a similarity tree based on recursive summarization. On the relatedness side, SiReRAG extracts propositions and entities from texts, groups propositions via shared entities, and generates recursive summaries to construct a relatedness tree. We index and flatten both similarity and relatedness trees into a unified retrieval pool. Our experiments demonstrate that SiReRAG consistently outperforms state-of-the-art indexing methods on three multihop datasets (MuSiQue, 2WikiMultiHopQA, and HotpotQA), with an average 1.9% improvement in F1 scores. As a reasonably efficient solution, SiReRAG enhances existing reranking methods significantly, with up to 7.8% improvement in average F1 scores. Our code is available at https://github.com/SalesforceAIResearch/SiReRAG.