Data valuation has garnered increasing attention in recent years, given the critical role of high-quality data in various applications, particularly in machine learning tasks. There are diverse technical avenues to quantify the value of data within a corpus. While Shapley value-based methods are among the most widely used techniques in the literature due to their solid theoretical foundation, the accurate calculation of Shapley values is often intractable, leading to the proposal of numerous approximated calculation methods. Despite significant progress, nearly all existing methods overlook the utilization of distribution information of values within a data corpus. In this paper, we demonstrate that both global and local statistical information of value distributions hold significant potential for data valuation within the context of machine learning. Firstly, we explore the characteristics of both global and local value distributions across several simulated and real data corpora. Useful observations and clues are obtained. Secondly, we propose a new data valuation method that estimates Shapley values by incorporating the explored distribution characteristics into an existing method, AME. Thirdly, we present a new path to address the dynamic data valuation problem by formulating an optimization problem that integrates information of both global and local value distributions. Extensive experiments are conducted on Shapley value estimation, value-based data removal/adding, mislabeled data detection, and incremental/decremental data valuation. The results showcase the effectiveness and efficiency of our proposed methodologies, affirming the significant potential of global and local value distributions in data valuation.

Techniques that explain the predictions of black-box machine learning models are crucial to make the models transparent, thereby increasing trust in AI systems. The input features to the models often have a nested structure that consists of high- and low-level features, and each high-level feature is decomposed into multiple low-level features. For such inputs, both high-level feature attributions (HiFAs) and low-level feature attributions (LoFAs) are important for better understanding the model's decision. In this paper, we propose a model-agnostic local explanation method that effectively exploits the nested structure of the input to estimate the two-level feature attributions simultaneously. A key idea of the proposed method is to introduce the consistency property that should exist between the HiFAs and LoFAs, thereby bridging the separate optimization problems for estimating them. Thanks to this consistency property, the proposed method can produce HiFAs and LoFAs that are both faithful to the black-box models and consistent with each other, using a smaller number of queries to the models. In experiments on image classification in multiple instance learning and text classification using language models, we demonstrate that the HiFAs and LoFAs estimated by the proposed method are accurate, faithful to the behaviors of the black-box models, and provide consistent explanations.

We address the problem of optimizing over functions defined on node subsets in a graph. The optimization of such functions is often a non-trivial task given their combinatorial, black-box and expensive-to-evaluate nature. Although various algorithms have been introduced in the literature, most are either task-specific or computationally inefficient and only utilize information about the graph structure without considering the characteristics of the function. To address these limitations, we utilize Bayesian Optimization (BO), a sample-efficient black-box solver, and propose a novel framework for combinatorial optimization on graphs. More specifically, we map each $k$-node subset in the original graph to a node in a new combinatorial graph and adopt a local modeling approach to efficiently traverse the latter graph by progressively sampling its subgraphs using a recursive algorithm. Extensive experiments under both synthetic and real-world setups demonstrate the effectiveness of the proposed BO framework on various types of graphs and optimization tasks, where its behavior is analyzed in detail with ablation studies.

Multi-dimensional parameter spaces are commonly encountered in astroparticle physics theories that attempt to capture novel phenomena. However, they often possess complicated posterior geometries that are expensive to traverse using techniques traditional to this community. Effectively sampling these spaces is crucial to bridge the gap between experiment and theory. Several recent innovations, which are only beginning to make their way into this field, have made navigating such complex posteriors possible. These include GPU acceleration, automatic differentiation, and neural-network-guided reparameterization. We apply these advancements to astroparticle physics experimental results in the context of novel neutrino physics and benchmark their performances against traditional nested sampling techniques. Compared to nested sampling alone, we find that these techniques increase performance for both nested sampling and Hamiltonian Monte Carlo, accelerating inference by factors of $\sim 100$ and $\sim 60$, respectively. As nested sampling also evaluates the Bayesian evidence, these advancements can be exploited to improve model comparison performance while retaining compatibility with existing implementations that are widely used in the natural sciences.

Differentiable annealed importance sampling (DAIS), proposed by Geffner & Domke (2021) and Zhang et al. (2021), allows optimizing, among others, over the initial distribution of AIS. In this paper, we show that, in the limit of many transitions, DAIS minimizes the symmetrized KL divergence (Jensen-Shannon divergence) between the initial and target distribution. Thus, DAIS can be seen as a form of variational inference (VI) in that its initial distribution is a parametric fit to an intractable target distribution. We empirically evaluate the usefulness of the initial distribution as a variational distribution on synthetic and real-world data, observing that it often provides more accurate uncertainty estimates than standard VI (optimizing the reverse KL divergence), importance weighted VI, and Markovian score climbing (optimizing the forward KL divergence).

Algorithmic stability is a central notion in learning theory that quantifies the sensitivity of an algorithm to small changes in the training data. If a learning algorithm satisfies certain stability properties, this leads to many important downstream implications, such as generalization, robustness, and reliable predictive inference. Verifying that stability holds for a particular algorithm is therefore an important and practical question. However, recent results establish that testing the stability of a black-box algorithm is impossible, given limited data from an unknown distribution, in settings where the data lies in an uncountably infinite space (such as real-valued data). In this work, we extend this question to examine a far broader range of settings, where the data may lie in any space -- for example, categorical data. We develop a unified framework for quantifying the hardness of testing algorithmic stability, which establishes that across all settings, if the available data is limited then exhaustive search is essentially the only universally valid mechanism for certifying algorithmic stability. Since in practice, any test of stability would naturally be subject to computational constraints, exhaustive search is impossible and so this implies fundamental limits on our ability to test the stability property for a black-box algorithm.

This work investigates the offline formulation of the contextual bandit problem, where the goal is to leverage past interactions collected under a behavior policy to evaluate, select, and learn new, potentially better-performing, policies. Motivated by critical applications, we move beyond point estimators. Instead, we adopt the principle of pessimism where we construct upper bounds that assess a policy's worst-case performance, enabling us to confidently select and learn improved policies. Precisely, we introduce novel, fully empirical concentration bounds for a broad class of importance weighting risk estimators. These bounds are general enough to cover most existing estimators and pave the way for the development of new ones. In particular, our pursuit of the tightest bound within this class motivates a novel estimator (LS), that logarithmically smooths large importance weights. The bound for LS is provably tighter than all its competitors, and naturally results in improved policy selection and learning strategies. Extensive policy evaluation, selection, and learning experiments highlight the versatility and favorable performance of LS.

Matching objectives underpin the success of modern generative models and rely on constructing conditional paths that transform a source distribution into a target distribution. Despite being a fundamental building block, conditional paths have been designed principally under the assumption of Euclidean geometry, resulting in straight interpolations. However, this can be particularly restrictive for tasks such as trajectory inference, where straight paths might lie outside the data manifold, thus failing to capture the underlying dynamics giving rise to the observed marginals. In this paper, we propose Metric Flow Matching (MFM), a novel simulation-free framework for conditional flow matching where interpolants are approximate geodesics learned by minimizing the kinetic energy of a data-induced Riemannian metric. This way, the generative model matches vector fields on the data manifold, which corresponds to lower uncertainty and more meaningful interpolations. We prescribe general metrics to instantiate MFM, independent of the task, and test it on a suite of challenging problems including LiDAR navigation, unpaired image translation, and modeling cellular dynamics. We observe that MFM outperforms the Euclidean baselines, particularly achieving SOTA on single-cell trajectory prediction.

Gaussian processes are flexible probabilistic regression models which are widely used in statistics and machine learning. However, a drawback is their limited scalability to large data sets. To alleviate this, we consider full-scale approximations (FSAs) that combine predictive process methods and covariance tapering, thus approximating both global and local structures. We show how iterative methods can be used to reduce the computational costs for calculating likelihoods, gradients, and predictive distributions with FSAs. We introduce a novel preconditioner and show that it accelerates the conjugate gradient method's convergence speed and mitigates its sensitivity with respect to the FSA parameters and the eigenvalue structure of the original covariance matrix, and we demonstrate empirically that it outperforms a state-of-the-art pivoted Cholesky preconditioner. Further, we present a novel, accurate, and fast way to calculate predictive variances relying on stochastic estimations and iterative methods. In both simulated and real-world data experiments, we find that our proposed methodology achieves the same accuracy as Cholesky-based computations with a substantial reduction in computational time. Finally, we also compare different approaches for determining inducing points in predictive process and FSA models. All methods are implemented in a free C++ software library with high-level Python and R packages.

We study theoretical properties of a broad class of regularized algorithms with vector-valued output. These spectral algorithms include kernel ridge regression, kernel principal component regression, various implementations of gradient descent and many more. Our contributions are twofold. First, we rigorously confirm the so-called saturation effect for ridge regression with vector-valued output by deriving a novel lower bound on learning rates; this bound is shown to be suboptimal when the smoothness of the regression function exceeds a certain level. Second, we present the upper bound for the finite sample risk general vector-valued spectral algorithms, applicable to both well-specified and misspecified scenarios (where the true regression function lies outside of the hypothesis space) which is minimax optimal in various regimes. All of our results explicitly allow the case of infinite-dimensional output variables, proving consistency of recent practical applications.