ICLR 2025 论文列表

Normalizing Flows (NFs) are powerful and efficient models for density estimation. When modeling densities on manifolds, NFs can be generalized to injective flows but the Jacobian determinant becomes computationally prohibitive. Current approaches either consider bounds on the log-likelihood or rely on some approximations of the Jacobian determinant. In contrast, we propose injective flows for star-like manifolds and show that for such manifolds we can compute the Jacobian determinant exactly and efficiently. This aspect is particularly relevant for variational inference settings, where no samples are available and only some unnormalized target is known. Among many, we showcase the relevance of modeling densities on star-like manifolds in two settings. Firstly, we introduce a novel Objective Bayesian approach for penalized likelihood models by interpreting level-sets of the penalty as star-like manifolds. Secondly, we consider probabilistic mixing models and introduce a general method for variational inference by defining the posterior of mixture weights on the probability simplex.

This paper presents a payoff perturbation technique, introducing a strong convexity to players' payoff functions in games. This technique is specifically designed for first-order methods to achieve last-iterate convergence in games where the gradient of the payoff functions is monotone in the strategy profile space, potentially containing additive noise. Although perturbation is known to facilitate the convergence of learning algorithms, the magnitude of perturbation requires careful adjustment to ensure last-iterate convergence. Previous studies have proposed a scheme in which the magnitude is determined by the distance from a periodically re-initialized anchoring or reference strategy. Building upon this, we propose Gradient Ascent with Boosting Payoff Perturbation, which incorporates a novel perturbation into the underlying payoff function, maintaining the periodically re-initializing anchoring strategy scheme. This innovation empowers us to provide faster last-iterate convergence rates against the existing payoff perturbed algorithms, even in the presence of additive noise.

Objective Perturbation (OP) is a classic approach to differentially private (DP) convex optimization with smooth loss functions but is less understood for nonsmooth cases. In this work, we study how to apply OP to DP linear learners under loss functions with an implicit $\ell_1$-norm structure, such as $\max(0,x)$ as a motivating example. We propose to first smooth out the implicit $\ell_1$-norm by convolution, and then invoke standard OP. Convolution has many advantages that distinguish itself from Moreau Envelope, such as approximating from above and a higher degree of hyperparameters. These advantages, in conjunction with the symmetry of $\ell_1$-norm, result in tighter pointwise approximation, which further facilitates tighter analysis of generalization risks by using pointwise bounds. Under mild assumptions on groundtruth distributions, the proposed OP-based algorithm is found to be rate-optimal, and can achieve the excess generalization risk $\mathcal{O}(\frac{1}{\sqrt{n}}+\frac{\sqrt{d\ln(1/\delta)}}{n\varepsilon})$. Experiments demonstrate the competitive performance of the proposed method to Noisy-SGD.

Recent advancements have exploited diffusion models for the synthesis of either LiDAR point clouds or camera image data in driving scenarios. Despite their success in modeling single-modality data marginal distribution, there is an under- exploration in the mutual reliance between different modalities to describe com- plex driving scenes. To fill in this gap, we propose a novel framework, X-DRIVE, to model the joint distribution of point clouds and multi-view images via a dual- branch latent diffusion model architecture. Considering the distinct geometrical spaces of the two modalities, X-DRIVE conditions the synthesis of each modality on the corresponding local regions from the other modality, ensuring better alignment and realism. To further handle the spatial ambiguity during denoising, we design the cross-modality condition module based on epipolar lines to adaptively learn the cross-modality local correspondence. Besides, X-DRIVE allows for controllable generation through multi-level input conditions, including text, bounding box, image, and point clouds. Extensive results demonstrate the high-fidelity synthetic results of X-DRIVE for both point clouds and multi-view images, adhering to input conditions while ensuring reliable cross-modality consistency. Our code will be made publicly available at https://github.com/yichen928/X-Drive.

Bayesian optimization devolves the global optimization of a costly objective function to the global optimization of a sequence of acquisition functions. This inner-loop optimization can be catastrophically difficult if it involves posterior sample paths, especially in higher dimensions. We introduce an efficient global optimization strategy for posterior samples based on global rootfinding. It provides gradient-based optimizers with two sets of judiciously selected starting points, designed to combine exploration and exploitation. The number of starting points can be kept small without sacrificing optimization quality. Remarkably, even with just one point from each set, the global optimum is discovered most of the time. The algorithm scales practically linearly to high dimensions, breaking the curse of dimensionality. For Gaussian process Thompson sampling (GP-TS), we demonstrate remarkable improvement in both inner- and outer-loop optimization, surprisingly outperforming alternatives like EI and GP-UCB in most cases. Our approach also improves the performance of other posterior sample-based acquisition functions, such as variants of entropy search. Furthermore, we propose a sample-average formulation of GP-TS, which has a parameter to explicitly control exploitation and can be computed at the cost of one posterior sample.

Systematic evaluation of speech separation and enhancement models under moving sound source conditions requires extensive and diverse data. However, real-world datasets often lack sufficient data for training and evaluation, and synthetic datasets, while larger, lack acoustic realism. Consequently, neither effectively meets practical needs. To address this issue, we introduce SonicSim, a synthetic toolkit based on the embodied AI simulation platform Habitat-sim, designed to generate highly customizable data for moving sound sources. SonicSim supports multi-level adjustments—including scene-level, microphone-level, and source-level—enabling the creation of more diverse synthetic data. Leveraging SonicSim, we constructed a benchmark dataset called SonicSet, utilizing LibriSpeech, Freesound Dataset 50k (FSD50K), Free Music Archive (FMA), and 90 scenes from Matterport3D to evaluate speech separation and enhancement models. Additionally, to investigate the differences between synthetic and real-world data, we selected 5 hours of raw, non-reverberant data from the SonicSet validation set and recorded a real-world speech separation dataset, providing a reference for comparing SonicSet with other synthetic datasets. For speech enhancement, we utilized the real-world dataset RealMAN to validate the acoustic gap between SonicSet and existing synthetic datasets. The results indicate that models trained on SonicSet generalize better to real-world scenarios compared to other synthetic datasets. Code is publicly available at ***https://cslikai.cn/SonicSim/***.

Score-based diffusion models have emerged as powerful techniques for generating samples from high-dimensional data distributions. These models involve a two-phase process: first, injecting noise to transform the data distribution into a known prior distribution, and second, sampling to recover the original data distribution from noise. Among the various sampling methods, deterministic samplers stand out for their enhanced efficiency. However, analyzing these deterministic samplers presents unique challenges, as they preclude the use of established techniques such as Girsanov's theorem, which are only applicable to stochastic samplers. Furthermore, existing analysis for deterministic samplers usually focuses on specific examples, lacking a generalized approach for general forward processes and various deterministic samplers. Our paper addresses these limitations by introducing a unified convergence analysis framework. To demonstrate the power of our framework, we analyze the variance-preserving (VP) forward process with the exponential integrator (EI) scheme, achieving iteration complexity of $\tilde{O}(d^2/\epsilon)$. Additionally, we provide a detailed analysis of Denoising Diffusion Implicit Models (DDIM)-type samplers, which have been underexplored in previous research, achieving polynomial iteration complexity.

Learning from preference feedback is a common practice for aligning large language models (LLMs) with human value. Conventionally, preference data is learned and encoded into a scalar reward model that connects a value head with an LLM to produce a scalar score as preference. However, scalar models lack interpretability and are known to be susceptible to biases in datasets. This paper investigates leveraging LLM itself to learn from such preference data and serve as a judge to address both limitations in one shot. Specifically, we prompt the pre-trained LLM to generate initial judgment pairs with contrastive preference in natural language form. The self-generated contrastive judgment pairs are used to train the LLM-as-a-Judge with Direct Preference Optimization (DPO) and incentivize its reasoning capability as a judge. This proposal of learning the LLMas-a-Judge using self-generated Contrastive judgments (Con-J) ensures natural interpretability through the generated rationales supporting the judgments, and demonstrates higher robustness against bias compared to scalar models. Experimental results show that Con-J outperforms the scalar reward model trained on the same collection of preference data, and outperforms a series of open-source and closed-source generative LLMs. We open-source the training process and model weights of Con-J at https://github.com/YeZiyi1998/Con-J.

Agents based on large language models have shown great potential in accelerating scientific discovery by leveraging their rich background knowledge and reasoning capabilities. In this paper, we introduce BioDiscoveryAgent, an agent that designs new experiments, reasons about their outcomes, and efficiently navigates the hypothesis space to reach desired solutions. We demonstrate our agent on the problem of designing genetic perturbation experiments, where the aim is to find a small subset out of many possible genes that, when perturbed, result in a specific phenotype (e.g., cell growth). Utilizing its biological knowledge, BioDiscoveryAgent can uniquely design new experiments without the need to train a machine learning model or explicitly design an acquisition function as in Bayesian optimization. Moreover, BioDiscoveryAgent using Claude 3.5 Sonnet achieves an average of 21% improvement in predicting relevant genetic perturbations across six datasets, and a 46% improvement in the harder task of non-essential gene perturbation, compared to existing Bayesian optimization baselines specifically trained for this task. Our evaluation includes one dataset that is unpublished, ensuring it is not part of the language model's training data. Additionally, BioDiscoveryAgent predicts gene combinations to perturb more than twice as accurately as a random baseline, a task so far not explored in the context of closed-loop experiment design. The agent also has access to tools for searching the biomedical literature, executing code to analyze biological datasets, and prompting another agent to critically evaluate its predictions. Overall, BioDiscoveryAgent is interpretable at every stage, representing an accessible new paradigm in the computational design of biological experiments with the potential to augment scientists' efficacy.

Simulation-based inference (SBI) methods typically require fully observed data to infer parameters of models with intractable likelihood functions. However, datasets often contain missing values due to incomplete observations, data corruptions (common in astrophysics), or instrument limitations (e.g., in high-energy physics applications). In such scenarios, missing data must be imputed before applying any SBI method. We formalize the problem of missing data in SBI and demonstrate that naive imputation methods can introduce bias in the estimation of SBI posterior. We also introduce a novel amortized method that addresses this issue by jointly learning the imputation model and the inference network within a neural posterior estimation (NPE) framework. Extensive empirical results on SBI benchmarks show that our approach provides robust inference outcomes compared to standard baselines for varying levels of missing data. Moreover, we demonstrate the merits of our imputation model on two real-world bioactivity datasets (Adrenergic and Kinase assays). Code is available at https://github.com/Aalto-QuML/RISE.

As function approximators, deep neural networks have served as an effective tool to represent various signal types. Recent approaches utilize multi-layer perceptrons (MLPs) to learn a nonlinear mapping from a coordinate to its corresponding signal, facilitating the learning of continuous neural representations from discrete data points. Despite notable successes in learning diverse signal types, coordinate-based MLPs often face issues of overfitting and limited generalizability beyond the training region, resulting in subpar extrapolation performance. This study addresses scenarios where the underlying true signals exhibit periodic properties, either spatially or temporally. We propose a novel network architecture, which extracts periodic patterns from measurements and leverages this information to represent the signal, thereby enhancing generalization and improving extrapolation performance. We demonstrate the efficacy of the proposed method through comprehensive experiments, including the learning of the periodic solutions for differential equations, and time series imputation (interpolation) and forecasting (extrapolation) on real-world datasets.

Plasticity Loss is an increasingly important phenomenon that refers to the empirical observation that as a neural network is continually trained on a sequence of changing tasks, its ability to adapt to a new task diminishes over time. We introduce Self-Normalized Resets (SNR), a simple adaptive algorithm that mitigates plasticity loss by resetting a neuron’s weights when evidence suggests its firing rate has effectively dropped to zero. Across a battery of continual learning problems and network architectures, we demonstrate that SNR consistently attains superior performance compared to its competitor algorithms. We also demonstrate that SNR is robust to its sole hyperparameter, its rejection percentile threshold, while competitor algorithms show significant sensitivity. SNR’s threshold-based reset mechanism is motivated by a simple hypothesis test we derive. Seen through the lens of this hypothesis test, competing reset proposals yield suboptimal error rates in correctly detecting inactive neurons, potentially explaining our experimental observations. We also conduct a theoretical investigation of the optimization landscape for the problem of learning a single ReLU. We show that even when initialized adversarially, an idealized version of SNR learns the target ReLU, while regularization based approaches can fail to learn.

Gaussian processes (GPs) are widely recognized for their robustness and flexibility across various domains, including machine learning, time series, spatial statistics, and biomedicine. In addition to their common usage in regression tasks, GP kernel parameters are frequently interpreted in various applications. For example, in spatial transcriptomics, estimated kernel parameters are used to identify spatial variable genes, which exhibit significant expression patterns across different tissue locations. However, before these parameters can be meaningfully interpreted, it is essential to establish their identifiability. Existing studies of GP parameter identifiability have focused primarily on Mat\'ern-type kernels, as their spectral densities allow for more established mathematical tools. In many real-world applications, particuarly in time series analysis, other kernels such as the squared exponential, periodic, and rational quadratic kernels, as well as their combinations, are also widely used. These kernels share the property of being holomorphic around zero, and their parameter identifiability remains underexplored. In this paper, we bridge this gap by developing a novel theoretical framework for determining kernel parameter identifiability for kernels holomorphic near zero. Our findings enable practitioners to determine which parameters are identifiable in both existing and newly constructed kernels, supporting application-specific interpretation of the identifiable parameters, and highlighting non-identifiable parameters that require careful interpretation.

Large language models (LLMs) exhibit varying strengths and weaknesses across different tasks, prompting recent studies to explore the benefits of ensembling models to leverage their complementary advantages. However, existing LLM ensembling methods often overlook model compatibility and struggle with inefficient alignment of probabilities across the entire vocabulary. In this study, we empirically investigate the factors influencing ensemble performance, identifying model performance, vocabulary size, and response style as key determinants, revealing that compatibility among models is essential for effective ensembling. This analysis leads to the development of a simple yet effective model selection strategy that identifies compatible models. Additionally, we introduce the \textsc{Uni}on \textsc{T}op-$k$ \textsc{E}nsembling (\textsc{UniTE}), a novel approach that efficiently combines models by focusing on the union of the top-k tokens from each model, thereby avoiding the need for full vocabulary alignment and reducing computational overhead. Extensive evaluations across multiple benchmarks demonstrate that \textsc{UniTE} significantly enhances performance compared to existing methods, offering a more efficient framework for LLM ensembling.

Simulation plays a key role in scaling robot learning and validating policies, but constructing simulations remains labor-intensive. In this paper, we introduce ReGen, a generative simulation framework that automates this process using inverse design. Given an agent's behavior (such as a motion trajectory or objective function) and its textual description, we infer the underlying scenarios and environments that could have caused the behavior. Our approach leverages large language models to construct and expand a graph that captures cause-and-effect relationships and relevant entities with properties in the environment, which is then processed to configure a robot simulation environment. Our approach supports (i) augmenting simulations based on ego-agent behaviors, (ii) controllable, counterfactual scenario generation, (iii) reasoning about agent cognition and mental states, and (iv) reasoning with distinct sensing modalities, such as braking due to faulty GPS signals. We demonstrate our method in autonomous driving and robot manipulation tasks, generating more diverse, complex simulated environments compared to existing simulations with high success rates, and enabling controllable generation for corner cases. This approach enhances the validation of robot policies and supports data or simulation augmentation, advancing scalable robot learning for improved generalization and robustness.

Multi-agent learning algorithms have been successful at generating superhuman planning in various games but have had limited impact on the design of deployed multi-agent planners. A key bottleneck in applying these techniques to multi-agent planning is that they require billions of steps of experience. To enable the study of multi-agent planning at scale, we present GPUDrive, a GPU-accelerated, multi-agent simulator built on top of the Madrona Game Engine capable of generating over a million simulation steps per second. Observation, reward, and dynamics functions are written directly in C++, allowing users to define complex, heterogeneous agent behaviors that are lowered to high-performance CUDA. Despite these low-level optimizations, GPUDrive is fully accessible through Python, offering a seamless and efficient workflow for multi-agent, closed-loop simulation. Using GPUDrive, we train reinforcement learning agents on the Waymo Open Motion Dataset, achieving efficient goal-reaching in minutes and scaling to thousands of scenarios in hours. We open-source the code and pre-trained agents at \url{www.github.com/Emerge-Lab/gpudrive}.

We investigate a generalized form of submodular maximization, referred to as $k$-submodular maximization, with applications across the domains of social networks and machine learning. In this work, we propose the multilinear extension of $k$-submodular functions and unified Frank-Wolfe-type frameworks based on that. This continuous framework accommodates 1) monotone or non-monotone functions, and 2) various constraint types including matroid constraints, knapsack constraints, and their combinations. Notably, we attain an asymptotically optimal $1/2$-approximation for monotone $k$-submodular maximization problems with knapsack constraints, surpassing previous $1/3$-approximation results, and a factor-$1/3$ approximation for non-monotone $k$-submodular maximization problems with knapsack constraints and matroid constraints which outperforms previous $0.245$-approximation results. The foundation for our analysis stems from new insights into specific linear and monotone properties pertaining to the multilinear extension.

The construction of vectorized high-definition map typically requires capturing both category and geometry information of map elements. Current state-of-the-art methods often adopt solely either point-level or instance-level representation, overlooking the strong intrinsic relationship between points and instances. In this work, we propose a simple yet efficient framework named MGMapNet (multi-granularity map network) to model map elements with multi-granularity representation, integrating both coarse-grained instance-level and fine-grained point-level queries. Specifically, these two granularities of queries are generated from the multi-scale bird's eye view features using a proposed multi-granularity aggregator. In this module, instance-level query aggregates features over the entire scope covered by an instance, and the point-level query aggregates features locally. Furthermore, a point-instance interaction module is designed to encourage information exchange between instance-level and point-level queries. Experimental results demonstrate that the proposed MGMapNet achieves state-of-the-art performances, surpassing MapTRv2 by 5.3 mAP on the nuScenes dataset and 4.4 mAP on the Argoverse2 dataset, respectively.

Classifier-free guidance (CFG) is a fundamental tool in modern diffusion models for text-guided generation. Although effective, CFG has notable drawbacks. For instance, DDIM with CFG lacks invertibility, complicating image editing; furthermore, high guidance scales, essential for high-quality outputs, frequently result in issues like mode collapse. Contrary to the widespread belief that these are inherent limitations of diffusion models, this paper reveals that the problems actually stem from the off-manifold phenomenon associated with CFG, rather than the diffusion models themselves. More specifically, inspired by the recent advancements of diffusion model-based inverse problem solvers (DIS), we reformulate text-guidance as an inverse problem with a text-conditioned score matching loss and develop CFG++, a novel approach that tackles the off-manifold challenges inherent in traditional CFG. CFG++ features a surprisingly simple fix to CFG, yet it offers significant improvements, including better sample quality for text-to-image generation, invertibility, smaller guidance scales, reduced etc. Furthermore, CFG++ enables seamless interpolation between unconditional and conditional sampling at lower guidance scales, consistently outperforming traditional CFG at all scales. Moreover, CFG++ can be easily integrated into the high-order diffusion solvers and naturally extends to distilled diffusion models. Experimental results confirm that our method significantly enhances performance in text-to-image generation, DDIM inversion, editing, and solving inverse problems, suggesting a wide-ranging impact and potential applications in various fields that utilize text guidance. Project Page: https://cfgpp-diffusion.github.io/anon