Dataset distillation methods learn a representative summary of the full dataset such that training on the distilled data is more efficient in terms of time and space. The current state-of-the-art methods exploit the correspondence between infinitely wide neural networks (NNs) and kernel ridge regression to design distillation methods that result in high-quality summaries of the data. In this work, we leverage the correspondence between infinitely wide networks and Gaussian Processes(GPs) for learning a distilled dataset. We investigate the feasibility of using the inducing points method for Gaussian Processes, as a data distillation method. While most of the existing dataset distillation methods are based on loss or gradient matching, our method looks at the function space approximation, facilitated by the NN-GP correspondence. Additionally, using recent theoretical results on GP regression and neural tangent kernels(NTKs), we also provide an upper bound on the size of the distilled data. We demonstrate the utility of inducing points as distilled data on a set of datasets empirically.
论文检索
输入标题、作者或关键词，从 1,092 篇学术成果中精准定位
Determining and verifying product provenance remains a critical challenge in global supply chains, particularly as geopolitical conflicts and shifting borders create new incentives for misrepresentation of commodities, such as hiding the origin of illegally harvested timber or stolen agricultural products. Stable Isotope Ratio Analysis (SIRA), combined with Gaussian process regression-based isoscapes, has emerged as a powerful tool for geographic origin verification. While these models are now actively deployed in operational settings supporting regulators, certification bodies, and companies, they remain constrained by data scarcity and suboptimal dataset selection. In this work, we introduce a novel deployed data valuation framework designed to enhance the selection and utilization of training data for machine learning models applied in SIRA. By quantifying the marginal utility of individual samples using Shapley values, our method guides strategic, cost-effective, and robust sampling campaigns within active monitoring programs. By prioritizing high-informative samples, our approach improves model robustness and predictive accuracy across diverse datasets and geographies. Our framework has been implemented and validated in a live provenance verification system currently used by enforcement agencies, demonstrating tangible, real-world impact. Through extensive experiments and deployment in a live provenance verification system, we show that this system significantly enhances provenance verification, mitigates fraudulent trade practices, and strengthens regulatory enforcement of global supply chains.
Various complex water management decisions are made in snow-dominant watersheds with the knowledge of Snow-Water Equivalent (SWE)---a key measure widely used to estimate the water content of a snowpack. However, forecasting SWE is challenging because SWE is influenced by various factors including topography and an array of environmental conditions, and has therefore been observed to be spatio-temporally variable. Classical approaches to SWE forecasting have not adequately utilized these spatial/temporal correlations, nor do they provide uncertainty estimates --- which can be of significant value to the decision maker. In this paper, we present ForeSWE, a new probabilistic spatio-temporal forecasting model that integrates deep learning and classical probabilistic techniques. The resulting model features a combination of an attention mechanism to integrate spatiotemporal features and interactions, alongside a Gaussian process module that provides principled quantification of prediction uncertainty. We evaluate the model on data from 512 Snow Telemetry (SNOTEL) stations in the Western US. The results show significant improvements in both forecasting accuracy and prediction interval compared to state-of-the-art approaches. The results also serve to highlight the efficacy in uncertainty estimates between different approaches. Collectively, these findings have provided a platform for deployment and feedback by the water management community.
Parametric multi-objective optimization (PMO) addresses the challenge of solving an infinite family of multi-objective optimization problems, where optimal solutions must adapt to varying parameters. Traditional methods require re-execution for each parameter configuration, leading to prohibitive costs when objective evaluations are computationally expensive. To address this issue, we propose Parametric Pareto Set Learning with multi-objective Bayesian Optimization (PPSL-MOBO), a novel framework that learns a unified mapping from both preferences and parameters to Pareto-optimal solutions. PPSL-MOBO leverages a hypernetwork with Low-Rank Adaptation (LoRA) to efficiently capture parametric variations, while integrating Gaussian process surrogates and hypervolume-based acquisition to minimize expensive function evaluations. We demonstrate PPSL-MOBO's effectiveness on two challenging applications: multi-objective optimization with shared components, where certain design variables must be identical across solution families due to modular constraints, and dynamic multi-objective optimization, where objectives evolve over time. Unlike existing methods that cannot directly solve PMO problems in a unified manner, PPSL-MOBO learns a single model that generalizes across the entire parameter space. By enabling instant inference of Pareto sets for new parameter values without retraining, PPSL-BO provides an efficient solution for expensive PMO problems.
Real world systems evolve in continuous-time according to their underlying causal relationships, yet their dynamics are often unknown. Existing approaches to learning such dynamics typically either discretize time ---leading to poor performance on irregularly sampled data--- or ignore the underlying causality. We propose CADYT, a novel method for causal discovery on dynamical systems addressing both these challenges. In contrast to state-of-the-art causal discovery methods that model the problem using discrete-time Dynamic Bayesian networks, our formulation is grounded in Difference-based causal models, which allow milder assumptions for modeling the continuous nature of the system. CADYT leverages exact Gaussian Process inference for modeling the continuous-time dynamics which is more aligned with the underlying dynamical process. We propose a practical instantiation that identifies the causal structure via a greedy search guided by the Algorithmic Markov Condition and Minimum Description Length principle. Our experiments show that CADYT outperforms state-of-the-art methods on both regularly and irregularly-sampled data, discovering causal networks closer to the true underlying dynamics.
Black-box tuning is an emerging paradigm for adapting large language models (LLMs) to better achieve desired behaviors, particularly when direct access to model parameters is unavailable. Current strategies, however, often present a dilemma of suboptimal extremes: either separately train a small proxy model and then use it to shift the predictions of the foundation model, offering notable efficiency but often yielding limited improvement; or making API calls in each tuning iteration to the foundation model, which entails prohibitive computational costs. In this paper, we argue that a more reasonable way for black-box tuning is to train the proxy model with limited API calls. The underlying intuition is based on two key observations: first, the training samples may exhibit correlations and redundancies, suggesting that the foundation model’s predictions can be estimated from previous calls; second, foundation models frequently demonstrate low accuracy on downstream tasks. Therefore, we propose a novel advanced black-box tuning method for LLMs with limited API calls. Our core strategy involves training a Gaussian Process (GP) surrogate model with "LogitMap Pairs" derived from querying the foundation model on a minimal but highly informative training subset. This surrogate can approximate the outputs of the foundation model to guide the training of the proxy model, thereby effectively reducing the need for direct queries to the foundation model. Extensive experiments verify that our approach elevates pre-trained language model accuracy from 55.92% to 86.85%, reducing the frequency of API queries to merely 1.38%. This significantly outperforms offline approaches that operate entirely without API access. Notably, our method also achieves comparable or superior accuracy to query-intensive approaches, while significantly reducing API costs. This offers a robust and high-efficiency paradigm for language model adaptation.
Flow matching and diffusion bridge models have emerged as leading paradigms in generative speech enhancement, modeling stochastic processes between paired noisy and clean speech signals based on principles such as flow matching, score matching, and Schrödinger bridge. In this paper, we present a framework that unifies existing flow and diffusion bridge models by interpreting them as constructions of Gaussian probability paths with varying means and variances between paired data. Furthermore, we investigate the underlying consistency between the training/inference procedures of these generative models and conventional predictive models. Our analysis reveals that each sampling step of a well-trained flow or diffusion bridge model optimized with a data prediction loss is theoretically analogous to executing predictive speech enhancement. Motivated by this insight, we introduce an enhanced bridge model that integrates an effective probability path design with key elements from predictive paradigms, including improved network architecture, tailored loss functions, and optimized training strategies. Experiments on denoising and dereverberation tasks demonstrate that the proposed method outperforms existing flow and diffusion baselines with fewer parameters and reduced computational complexity. The results also highlight that the inherently predictive nature of this generative framework imposes limitations on its achievable upper-bound performance.
Constructing Superior Representations Beyond the Original Documents via a Contrastive Gaussian Fusion Network for Clustering
PDF ↗Document clustering plays an important role in text mining and information retrieval. Existing methods primarily focus on document-intrinsic features, overlooking dataset-level features and consequently failing to construct superior representations. We propose a Contrastive Gaussian Fusion Network (CGFN) that can construct superior representations beyond the original documents. Specifically, CGFN fuses the Gaussian distributions of neighbor-derived information and intrinsic textual features in the latent space. By incorporating contrastive learning into the fusion process, our proposed method is able to learn high-quality representations while simultaneously mitigating noise and minimizing information loss. Experiments on four real-world datasets demonstrate that CGFN outperforms state-of-the-art methods, achieving superior clustering by robustly capturing holistic distributions and neighbor patterns.
Contextual Reinforcement Learning (CRL) tackles the problem of solving a set of related Contextual Markov Decision Processes (CMDPs) that vary across different context variables. Traditional approaches---independent training and multi-task learning---struggle with either excessive computational costs or negative transfer. A recently proposed multi-policy approach, Model-Based Transfer Learning (MBTL), has demonstrated effectiveness by strategically selecting a few tasks to train and zero-shot transfer. However, CMDPs encompass a wide range of problems, exhibiting structural properties that vary from problem to problem. As such, different task selection strategies are suitable for different CMDPs. In this work, we introduce Structure Detection MBTL (SD-MBTL), a generic framework that dynamically identifies the underlying generalization structure of CMDP and selects an appropriate MBTL algorithm. For instance, we observe Mountain structure in which generalization performance degrades from the training performance of the target task as the context difference increases. We thus propose M/GP-MBTL, which detects the structure and adaptively switches between a Gaussian Process-based approach and a clustering-based approach. Extensive experiments on synthetic data and CRL benchmarks—covering continuous control, traffic control, and agricultural management—show that M/GP-MBTL surpasses the strongest prior method by 12.49% on the aggregated metric. These results highlight the promise of online structure detection for guiding source task selection in complex CRL environments.
Gaussian Processes (GPs), as a nonparametric learning method, offer flexible modeling capabilities and calibrated uncertainty quantification for function approximations. Additionally, GPs support online learning by efficiently incorporating new data with polynomial-time computation, making them well-suited for safety-critical dynamical systems that require rapid adaptation. However, the inference and online updates of exact GPs, when processing streaming data, incur cubic computation time and quadratic storage memory complexity, limiting their scalability to large datasets in real-time settings. In this paper, we propose a streaming kernel-induced progressively generated expert framework of Gaussian processes (SkyGP) that addresses both computational and memory constraints by maintaining a bounded set of experts, while inheriting the learning performance guarantees from exact Gaussian processes. Furthermore, two SkyGP variants are introduced, each tailored to a specific objective, either maximizing prediction accuracy (SkyGP-Dense) or improving computational efficiency (SkyGP-Fast). The effectiveness of SkyGP is validated through extensive benchmarks and real-time control experiments demonstrating its superior performance compared to state-of-the-art approaches.
In many practical reinforcement learning tasks, feedback is only provided at the end of a long horizon, leading to sparse and delayed rewards. Existing reward redistribution methods typically assume that per-step rewards are independent, thus overlooking interdependencies among state–action pairs. In this paper, we propose a Gaussian Process-based Likelihood Reward Redistribution (GP-LRR) framework that addresses this issue by modeling the reward function as a sample from a Gaussian Process (GP), which explicitly captures dependencies between state–action pairs through the kernel function. By maximizing the likelihood of the observed episodic return via a leave-one-out strategy that leverages the entire trajectory, our framework inherently introduces uncertainty regularization. Moreover, we show that the conventional mean squared error (MSE)-based reward redistribution arises as a special case of our GP-LRR framework when using a degenerate kernel without observation noise. When integrated with an off-policy algorithm such as Soft Actor-Critic, GP-LRR yields dense and informative reward signals, resulting in superior sample efficiency and policy performance on several MuJoCo benchmarks.
Expressive generative models have recently shown promise in offline reinforcement learning (RL) by capturing the complex, multimodal structure of dataset behavior. However, directly integrating these models into policy optimization introduces substantial computational and stability challenges due to the intricacies of their sampling processes. We introduce Flow Latent Policy (FLP), an offline RL framework that decouples expressivity from optimization by operating entirely in the latent space of a pre-trained, frozen flow-based behavior model. FLP learns a simple latent Gaussian policy whose samples are transformed through the flow to produce complex, behavior-aligned actions. This design enables closed-form behavior regularization via latent-space KL divergence and allows policy optimization without expensive backpropagation through the generative model. Experiments on the OGBench benchmark demonstrate that FLP achieves competitive or superior performance across diverse tasks, combining the benefits of expressive modeling and tractable optimization.
Single-channel audio separation aims to separate individual sources from a single-channel mixture. Most existing methods rely on supervised learning with synthetically generated paired data. However, obtaining high-quality paired data in real-world scenarios is often difficult. This data scarcity can degrade model performance under unseen conditions and limit generalization ability. To this end, in this work, we approach this problem from an unsupervised perspective, framing it as a probabilistic inverse problem. Our method requires only diffusion priors trained on individual sources. Separation is then achieved by iteratively guiding an initial state toward the solution through reconstruction guidance. Importantly, we introduce an advanced inverse problem solver specifically designed for separation, which mitigates gradient conflicts caused by interference between the diffusion prior and reconstruction guidance during inverse denoising. This design ensures high-quality and balanced separation performance across individual sources. Additionally, we find that initializing the denoising process with an augmented mixture instead of pure Gaussian noise provides an informative starting point that significantly improves the final performance. To further enhance audio prior modeling, we design a novel time–frequency attention-based network architecture that demonstrates strong audio modeling capability. Collectively, these improvements lead to significant performance gains, as validated across speech–sound event, sound event, and speech separation tasks.
Diffusion and flow matching models have recently emerged as promising approaches for peptide binder design. Despite their progress, these models still face two major challenges. First, categorical sampling of discrete residue types collapses their continuous parameters into one-hot assignments, while continuous variables (e.g., atom positions) evolve smoothly throughout the generation process. This mismatch disrupts the update dynamics and results in suboptimal performance. Second, current models assume unimodal distributions for side-chain torsion angles, which conflicts with the inherently multimodal nature of side-chain rotameric states and limits prediction accuracy. To address these limitations, we introduce PepBFN, the first Bayesian flow network for full-atom peptide design that directly models parameter distributions in fully continuous space. Specifically, PepBFN models discrete residue types by learning their continuous parameter distributions, enabling joint and smooth Bayesian updates with other continuous structural parameters. It further employs a novel Gaussian mixture-based Bayesian flow to capture the multimodal side-chain rotameric states and a Matrix Fisher-based Riemannian flow to directly model residue orientations on the SO(3) manifold. Together, these parameter distributions are progressively refined via Bayesian updates, yielding smooth and coherent peptide generation. Experiments on side-chain packing, reverse folding, and binder design tasks demonstrate the strong potential of PepBFN in computational peptide design.
Shapley values are widely recognized as a principled method for attributing importance to input features in machine learning. However, the exact computation of Shapley values scales exponentially with the number of features, severely limiting the practical application of this powerful approach. The challenge is further compounded when the predictive model is probabilistic---as in Gaussian processes (GPs)---where the outputs are random variables rather than point estimates, necessitating additional computational effort in modeling higher-order moments. In this work, we demonstrate that for an important class of GPs known as FANOVA GP, which explicitly models all main effects and interactions, exact Shapley attributions for both local and global explanations can be computed in *quadratic* time. For *local, instance-wise explanations*, we define a stochastic cooperative game over function components and compute the *exact stochastic Shapley value* in quadratic time only, capturing both the expected contribution and uncertainty. For *global explanations*, we introduce a deterministic, variance-based value function and compute exact Shapley values that quantify each feature’s contribution to the model’s overall sensitivity. Our methods leverage a closed-form (stochastic) Möbiusrepresentation of the FANOVA decomposition and introduce recursive algorithms, inspired by Newton's identities, to efficiently compute the mean and variance of Shapley values. Our work enhances the utility of explainable AI, as demonstrated by empirical studies, by providing more scalable, axiomatically sound, and uncertainty-aware explanations for predictions generated by structured probabilistic models.
Gaussian process regression (GPR) is a popular nonparametric Bayesian method that provides predictive uncertainty estimates and is widely used in safety-critical applications. While prior research has introduced various uncertainty bounds, most existing approaches require access to specific input features, and rely on posterior mean and variance estimates or the tuning of hyperparameters. These limitations hinder robustness and fail to capture the model’s global behavior in expectation. To address these limitations, we propose a chaining-based framework for estimating upper and lower bounds on the expected extreme values over unseen data, without requiring access to specific input features. We provide kernel-specific refinements for commonly used kernels such as RBF and Matérn, in which our bounds are tighter than generic constructions. We further improve numerical tightness by avoiding analytical relaxations. In addition to global estimation, we also develop a novel method for local uncertainty quantification at specified inputs. This approach leverages chaining geometry through partition diameters, adapting to local structures without relying on posterior variance scaling. Our experimental results validate the theoretical findings and demonstrate that our method outperforms existing approaches on both synthetic and real-world datasets.
We present Flow-Induced Diagonal Gaussian Processes (FiD-GP), a compression framework that incorporates a compact inducing weight matrix to project a neural network’s weight uncertainty into a lower-dimensional subspace. Critically, FiD-GP relies on normalising flow variational posterior and spectral regularisations to augment its expressiveness and align the inducing subspace with feature-gradient geometry through a numerically stable projection mechanism objective. Furthermore, we demonstrate how the prediction framework in FiD-GP can help to design a single pass projection for Out-of-Distribution (OoD) detection. Our analysis shows that FiD-GP improves uncertainty estimation ability on various tasks compared with SVGP-based baselines, satisfies tight spectral residual bounds with theoretically guaranteed OoD detection, and significantly compresses the neural network’s storage requirements at the cost of increased inference computation dependent on the number of inducing weights employed. Specifically, in a comprehensive empirical study spanning regression, image classification, semantic segmentation, and Out-of-Distribution detection benchmarks, it significantly cuts Bayesian training cost, compresses parameters by roughly 51%, reduces model size by about 75%, and matches state-of-the-art accuracy and uncertainty estimation.
Knowledge Distillation (KD) serves as an effective approach to addressing heterogeneity issues in Federated Learning (FL), leveraging additional datasets to align local and global models better. There are two primary distillation paradigms: feature-based distillation, which utilizes intermediate-layer features of the network, and logit-based distillation, which employs the final layer's logit outputs. However, existing studies often select distillation methods based on intuitive and empirical evidence when facing different heterogeneous settings, neglecting the intrinsic relationship between distillation paradigms and heterogeneity. This oversight may result in suboptimal federated knowledge distillation performance under heterogeneous conditions. In this paper, we propose the Consolidated Distillation for Heterogeneous Federated Learning - FedCD that balances knowledge representations from both feature-based and logit-based distillation to enhance performance. Specifically, to address the misalignment between knowledge conveyed by features and logits, we aggregate features from different layers via cross-layer attention to preserve semantic knowledge, followed by distribution modeling using Gaussian Mixture Models. This process strengthens knowledge distillation by constraining the transformation of different network layers' features under a consolidated distribution, thereby mitigating impacts from both data and model heterogeneity. Extensive experiments demonstrate that FedCD outperforms state-of-the-art methods by over 10.72% and validate the effectiveness of our approach.
Label errors can significantly degrade model performance, making effective mechanisms crucial. Active error correction (AEC) addresses this by prioritizing data points for human re-labeling where corrections are expected to have significant impact. We extend AEC to distributed collaborative learning, where clients hold local data and a central server allocates labeling resources. Existing AEC methods assume centralized access and do not generalize to distributed settings. To overcome this, we use neural network weight gradients from client updates as proxies for local data and apply a Gaussian process in gradient space to strategically select clients for correction. Our method identifies gradient inconsistencies and encourages diversity through a computationally efficient rank-one Cholesky update. Experiments on eight benchmark datasets demonstrate the effectiveness of our approach.
Bayesian optimization (BO) has been widely used to optimize expensive and gradient-free objective functions across various domains. However, existing BO methods have not addressed the objective where both inputs and outputs are functions, which increasingly arise in complex systems as advanced sensing technologies. To fill this gap, we propose a novel function-on-function Bayesian optimization (FFBO) framework. Specifically, we first introduce a function-on-function Gaussian process (FFGP) model with a separable operator-valued kernel to capture the correlations between function-valued inputs and outputs. Compared to existing Gaussian process models, FFGP is modeled directly in the function space. Based on FFGP, we define a scalar upper confidence bound (UCB) acquisition function using a weighted operator-based scalarization strategy. Then, a scalable functional gradient ascent algorithm (FGA) is developed to efficiently identify the optimal function-valued input. We further analyze the theoretical properties of the proposed method. Extensive experiments on synthetic and real-world data demonstrate the superior performance of FFBO over existing approaches.