Futoshi Futami

Futoshi Futami, Tomoharu Iwata, Naonori Ueda et al.

Bayesian deep learning plays an important role especially for its ability evaluating epistemic uncertainty (EU). Due to computational complexity issues, approximation methods such as variational inference (VI) have been used in practice to obtain posterior distributions and their generalization abilities have been analyzed extensively, for example, by PAC-Bayesian theory; however, little analysis exists on EU, although many numerical experiments have been conducted on it. In this study, we analyze the EU of supervised learning in approximate Bayesian inference by focusing on its excess risk. First, we theoretically show the novel relations between generalization error and the widely used EU measurements, such as the variance and mutual information of predictive distribution, and derive their convergence behaviors. Next, we clarify how the objective function of VI regularizes the EU. With this analysis, we propose a new objective function for VI that directly controls the prediction performance and the EU based on the PAC-Bayesian theory. Numerical experiments show that our algorithm significantly improves the EU evaluation over the existing VI methods.

Futoshi Futami, Tomoharu Iwata

Bayesian inference is often utilized for uncertainty quantification tasks. A recent analysis by Xu and Raginsky 2022 rigorously decomposed the predictive uncertainty in Bayesian inference into two uncertainties, called aleatoric and epistemic uncertainties, which represent the inherent randomness in the data-generating process and the variability due to insufficient data, respectively. They analyzed those uncertainties in an information-theoretic way, assuming that the model is well-specified and treating the model's parameters as latent variables. However, the existing information-theoretic analysis of uncertainty cannot explain the widely believed property of uncertainty, known as the sensitivity between the test and training data. It implies that when test data are similar to training data in some sense, the epistemic uncertainty should become small. In this work, we study such uncertainty sensitivity using our novel decomposition method for the predictive uncertainty. Our analysis successfully defines such sensitivity using information-theoretic quantities. Furthermore, we extend the existing analysis of Bayesian meta-learning and show the novel sensitivities among tasks for the first time.

Futoshi Futami, Masahiro Fujisawa

We provide novel information-theoretic generalization bounds for stochastic gradient Langevin dynamics (SGLD) under the assumptions of smoothness and dissipativity, which are widely used in sampling and non-convex optimization studies. Our bounds are time-independent and decay to zero as the sample size increases, regardless of the number of iterations and whether the step size is fixed. Unlike previous studies, we derive the generalization error bounds by focusing on the time evolution of the Kullback--Leibler divergence, which is related to the stability of datasets and is the upper bound of the mutual information between output parameters and an input dataset. Additionally, we establish the first information-theoretic generalization bound when the training and test loss are the same by showing that a loss function of SGLD is sub-exponential. This bound is also time-independent and removes the problematic step size dependence in existing work, leading to an improved excess risk bound by combining our analysis with the existing non-convex optimization error bounds.

Futoshi Futami, Masahiro Fujisawa

Information-theoretic generalization bounds based on the supersample construction are a central tool for algorithm-dependent generalization analysis in the batch i.i.d.~setting. However, existing supersample conditional mutual information (CMI) bounds do not directly apply to sequential decision-making problems such as online learning, streaming active learning, and bandits, where data are revealed adaptively and the learner evolves along a causal trajectory. To address this limitation, we develop a sequential supersample framework that separates the learner filtration from a proof-side enlargement used for ghost-coordinate comparisons. Under a row-wise exchangeability assumption, the sequential generalization gap is controlled by sequential CMI, a sum of roundwise selector--loss information terms. We also establish a Bernstein-type refinement that yields faster rates under suitable variance conditions. The selector-SCMI proof strategy applies to online learning, streaming active learning with importance weighting, and stochastic multi-armed bandits.

Naoto Tani, Futoshi Futami

We study linear contextual bandits under adversarial corruption and heavy-tailed noise with finite $(1+ε)$-th moments for some $ε\in (0,1]$. Existing work that addresses both adversarial corruption and heavy-tailed noise relies on a finite variance (i.e., finite second-moment) assumption and suffers from computational inefficiency. We propose a computationally efficient algorithm based on online mirror descent that achieves robustness to both adversarial corruption and heavy-tailed noise. While the existing algorithm incurs $\mathcal{O}(t\log T)$ computational cost, our algorithm reduces this to $\mathcal{O}(1)$ per round. We establish an additive regret bound consisting of a term depending on the $(1+ε)$-moment bound of the noise and a term depending on the total amount of corruption. In particular, when $ε= 1$, our result recovers existing guarantees under finite-variance assumptions. When no corruption is present, it matches the best-known rates for linear contextual bandits with heavy-tailed noise. Moreover, the algorithm requires no prior knowledge of the noise moment bound or the total amount of corruption and still guarantees sublinear regret.

Futoshi Futami, Takashi Ishida

Multicalibration requires predicted scores to agree with label probabilities across rich families of subgroups and score-dependent tests, but existing methods require clean input-label pairs for evaluation and post-processing. This assumption fails in weakly supervised learning (WSL) regimes -- including positive-unlabeled, unlabeled-unlabeled, and positive-confidence learning -- where clean labels are costly or unavailable even though reliable uncertainty estimates may be crucial. We address this gap by developing estimators of multicalibration error and post-hoc correction methods for WSL settings in which clean input-label pairs are unavailable. We propose a unified framework for estimating and correcting multicalibration under weak supervision by combining contamination-matrix risk rewrites with witness-based calibration constraints, yielding corrected multicalibration moments with finite-sample guarantees. We further propose weak-label multicalibration boost (WLMC), a generic post-hoc recalibration algorithm under weak supervision. Finally, we conduct experiments across multiple weak-supervision settings to evaluate multicalibration behavior and offer empirical insight into uncertainty estimation under weak supervision.

Tomoharu Iwata, Futoshi Futami

We propose a data-driven framework for efficiently solving quadratic programming (QP) problems by reducing the number of variables in high-dimensional QPs using instance-specific projection. A graph neural network-based model is designed to generate projections tailored to each QP instance, enabling us to produce high-quality solutions even for previously unseen problems. The model is trained on heterogeneous QPs to minimize the expected objective value evaluated on the projected solutions. This is formulated as a bilevel optimization problem; the inner optimization solves the QP under a given projection using a QP solver, while the outer optimization updates the model parameters. We develop an efficient algorithm to solve this bilevel optimization problem, which computes parameter gradients without backpropagating through the solver. We provide a theoretical analysis of the generalization ability of solving QPs with projection matrices generated by neural networks. Experimental results demonstrate that our method produces high-quality feasible solutions with reduced computation time, outperforming existing methods.

Masahiro Fujisawa, Futoshi Futami

Calibration of predicted probabilities is critical for reliable machine learning, yet it is poorly understood how standard training procedures yield well-calibrated models. This work provides the first theoretical proof that canonical $L_{2}$-regularized empirical risk minimization directly controls the smooth calibration error (smCE) without post-hoc correction or specialized calibration-promoting regularizer. We establish finite-sample generalization bounds for smCE based on optimization error, regularization strength, and the Rademacher complexity. We then instantiate this theory for models in reproducing kernel Hilbert spaces, deriving concrete guarantees for kernel ridge and logistic regression. Our experiments confirm these specific guarantees, demonstrating that $L_{2}$-regularized ERM can provide a well-calibrated model without boosting or post-hoc recalibration. The source code to reproduce all experiments is available at https://github.com/msfuji0211/erm_calibration.

Futoshi Futami, Masahiro Fujisawa

While the expected calibration error (ECE), which employs binning, is widely adopted to evaluate the calibration performance of machine learning models, theoretical understanding of its estimation bias is limited. In this paper, we present the first comprehensive analysis of the estimation bias in the two common binning strategies, uniform mass and uniform width binning. Our analysis establishes upper bounds on the bias, achieving an improved convergence rate. Moreover, our bounds reveal, for the first time, the optimal number of bins to minimize the estimation bias. We further extend our bias analysis to generalization error analysis based on the information-theoretic approach, deriving upper bounds that enable the numerical evaluation of how small the ECE is for unknown data. Experiments using deep learning models show that our bounds are nonvacuous thanks to this information-theoretic generalization analysis approach.

Futoshi Futami, Masahiro Fujisawa

Latent variables (LVs) play a crucial role in encoder-decoder models by enabling effective data compression, prediction, and generation. Although their theoretical properties, such as generalization, have been extensively studied in supervised learning, similar analyses for unsupervised models such as variational autoencoders (VAEs) remain insufficiently underexplored. In this work, we extend information-theoretic generalization analysis to vector-quantized (VQ) VAEs with discrete latent spaces, introducing a novel data-dependent prior to rigorously analyze the relationship among LVs, generalization, and data generation. We derive a novel generalization error bound of the reconstruction loss of VQ-VAEs, which depends solely on the complexity of LVs and the encoder, independent of the decoder. Additionally, we provide the upper bound of the 2-Wasserstein distance between the distributions of the true data and the generated data, explaining how the regularization of the LVs contributes to the data generation performance.

Futoshi Futami, Atsushi Nitanda

Calibration is a critical requirement for reliable probabilistic prediction, especially in high-risk applications. However, the theoretical understanding of which learning algorithms can simultaneously achieve high accuracy and good calibration remains limited, and many existing studies provide empirical validation or a theoretical guarantee in restrictive settings. To address this issue, in this work, we focus on the smooth calibration error (CE) and provide a uniform convergence bound, showing that the smooth CE is bounded by the sum of the smooth CE over the training dataset and a generalization gap. We further prove that the functional gradient of the loss function can effectively control the training smooth CE. Based on this framework, we analyze three representative algorithms: gradient boosting trees, kernel boosting, and two-layer neural networks. For each, we derive conditions under which both classification and calibration performances are simultaneously guaranteed. Our results offer new theoretical insights and practical guidance for designing reliable probabilistic models with provable calibration guarantees.

Masahiro Fujisawa, Futoshi Futami

Nonparametric estimation using uniform-width binning is a standard approach for evaluating the calibration performance of machine learning models. However, existing theoretical analyses of the bias induced by binning are limited to binary classification, creating a significant gap with practical applications such as multiclass classification. Additionally, many parametric recalibration algorithms lack theoretical guarantees for their generalization performance. To address these issues, we conduct a generalization analysis of calibration error using the probably approximately correct Bayes framework. This approach enables us to derive the first optimizable upper bound for generalization error in the calibration context. On the basis of our theory, we propose a generalization-aware recalibration algorithm. Numerical experiments show that our algorithm enhances the performance of Gaussian process-based recalibration across various benchmark datasets and models.

Futoshi Futami, Tomoharu Iwata, Naonori Ueda et al.

Bayesian model averaging, obtained as the expectation of a likelihood function by a posterior distribution, has been widely used for prediction, evaluation of uncertainty, and model selection. Various approaches have been developed to efficiently capture the information in the posterior distribution; one such approach is the optimization of a set of models simultaneously with interaction to ensure the diversity of the individual models in the same way as ensemble learning. A representative approach is particle variational inference (PVI), which uses an ensemble of models as an empirical approximation for the posterior distribution. PVI iteratively updates each model with a repulsion force to ensure the diversity of the optimized models. However, despite its promising performance, a theoretical understanding of this repulsion and its association with the generalization ability remains unclear. In this paper, we tackle this problem in light of PAC-Bayesian analysis. First, we provide a new second-order Jensen inequality, which has the repulsion term based on the loss function. Thanks to the repulsion term, it is tighter than the standard Jensen inequality. Then, we derive a novel generalization error bound and show that it can be reduced by enhancing the diversity of models. Finally, we derive a new PVI that optimizes the generalization error bound directly. Numerical experiments demonstrate that the performance of the proposed PVI compares favorably with existing methods in the experiment.

Hideaki Imamura, Nontawat Charoenphakdee, Futoshi Futami et al.

The Gaussian process bandit is a problem in which we want to find a maximizer of a black-box function with the minimum number of function evaluations. If the black-box function varies with time, then time-varying Bayesian optimization is a promising framework. However, a drawback with current methods is in the assumption that the evaluation time for every observation is constant, which can be unrealistic for many practical applications, e.g., recommender systems and environmental monitoring. As a result, the performance of current methods can be degraded when this assumption is violated. To cope with this problem, we propose a novel time-varying Bayesian optimization algorithm that can effectively handle the non-constant evaluation time. Furthermore, we theoretically establish a regret bound of our algorithm. Our bound elucidates that a pattern of the evaluation time sequence can hugely affect the difficulty of the problem. We also provide experimental results to validate the practical effectiveness of the proposed method.

Futoshi Futami, Zhenghang Cui, Issei Sato et al.

In Bayesian inference, the posterior distributions are difficult to obtain analytically for complex models such as neural networks. Variational inference usually uses a parametric distribution for approximation, from which we can easily draw samples. Recently discrete approximation by particles has attracted attention because of its high expression ability. An example is Stein variational gradient descent (SVGD), which iteratively optimizes particles. Although SVGD has been shown to be computationally efficient empirically, its theoretical properties have not been clarified yet and no finite sample bound of the convergence rate is known. Another example is the Stein points (SP) method, which minimizes kernelized Stein discrepancy directly. Although a finite sample bound is assured theoretically, SP is computationally inefficient empirically, especially in high-dimensional problems. In this paper, we propose a novel method named maximum mean discrepancy minimization by the Frank-Wolfe algorithm (MMD-FW), which minimizes MMD in a greedy way by the FW algorithm. Our method is computationally efficient empirically and we show that its finite sample convergence bound is in a linear order in finite dimensions.

Futoshi Futami, Issei Sato, Masashi Sugiyama

Robustness to outliers is a central issue in real-world machine learning applications. While replacing a model to a heavy-tailed one (e.g., from Gaussian to Student-t) is a standard approach for robustification, it can only be applied to simple models. In this paper, based on Zellner's optimization and variational formulation of Bayesian inference, we propose an outlier-robust pseudo-Bayesian variational method by replacing the Kullback-Leibler divergence used for data fitting to a robust divergence such as the beta- and gamma-divergences. An advantage of our approach is that superior but complex models such as deep networks can also be handled. We theoretically prove that, for deep networks with ReLU activation functions, the \emph{influence function} in our proposed method is bounded, while it is unbounded in the ordinary variational inference. This implies that our proposed method is robust to both of input and output outliers, while the ordinary variational method is not. We experimentally demonstrate that our robust variational method outperforms ordinary variational inference in regression and classification with deep networks.

Futoshi Futami, Issei Sato, Masashi Sugiyama

Exponential family distributions are highly useful in machine learning since their calculation can be performed efficiently through natural parameters. The exponential family has recently been extended to the t-exponential family, which contains Student-t distributions as family members and thus allows us to handle noisy data well. However, since the t-exponential family is denied by the deformed exponential, we cannot derive an efficient learning algorithm for the t-exponential family such as expectation propagation (EP). In this paper, we borrow the mathematical tools of q-algebra from statistical physics and show that the pseudo additivity of distributions allows us to perform calculation of t-exponential family distributions through natural parameters. We then develop an expectation propagation (EP) algorithm for the t-exponential family, which provides a deterministic approximation to the posterior or predictive distribution with simple moment matching. We finally apply the proposed EP algorithm to the Bayes point machine and Student-t process classication, and demonstrate their performance numerically.