ICLR 2025 Papers

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.

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.

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.

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.

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.

We present AutoBencher, a declarative framework for automatic benchmark construction, and use it to scalably discover novel insights and vulnerabilities of existing language models. Concretely, given a few desiderata of benchmarks (e.g., question difficulty, topic salience), we operationalize each desideratum and cast benchmark creation as an optimization problem. Specifically, we experiment with two settings with different optimization objectives: (i) for capability evaluation, we declare the goal of finding a salient, difficult dataset that induces novel performance patterns; (ii) for safety evaluation, we declare the goal of finding a dataset of unsafe prompts that existing LMs fail to decline. To tackle this optimization problem, we use a language model to iteratively propose and refine dataset descriptions, which are then used to generate topic-specific questions and answers. These descriptions are optimized to improve the declared desiderata. We use AutoBencher (powered by GPT-4) to create datasets for math, multilinguality, knowledge, and safety. The scalability of AutoBencher allows it to test fine-grained categories and tail knowledge, creating datasets that elicit 22% more model errors (i.e., difficulty) than existing benchmarks. On the novelty ends, AutoBencher also helps identify specific gaps not captured by existing benchmarks: e.g., Gemini-Pro has knowledge gaps on Permian Extinction and Fordism while GPT-4o fails to decline harmful requests about cryptocurrency scams.

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.

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.