Hiroyuki Hanada

Takumi Yoshida, Hiroyuki Hanada, Kazuya Nakagawa et al.

Predictive pattern mining is an approach used to construct prediction models when the input is represented by structured data, such as sets, graphs, and sequences. The main idea behind predictive pattern mining is to build a prediction model by considering substructures, such as subsets, subgraphs, and subsequences (referred to as patterns), present in the structured data as features of the model. The primary challenge in predictive pattern mining lies in the exponential growth of the number of patterns with the complexity of the structured data. In this study, we propose the Safe Pattern Pruning (SPP) method to address the explosion of pattern numbers in predictive pattern mining. We also discuss how it can be effectively employed throughout the entire model building process in practical data analysis. To demonstrate the effectiveness of the proposed method, we conduct numerical experiments on regression and classification problems involving sets, graphs, and sequences.

Yu Inatsu, Shion Takeno, Hiroyuki Hanada et al.

In this study, we propose a novel multi-objective Bayesian optimization (MOBO) method to efficiently identify the Pareto front (PF) defined by risk measures for black-box functions under the presence of input uncertainty (IU). Existing BO methods for Pareto optimization in the presence of IU are risk-specific or without theoretical guarantees, whereas our proposed method addresses general risk measures and has theoretical guarantees. The basic idea of the proposed method is to assume a Gaussian process (GP) model for the black-box function and to construct high-probability bounding boxes for the risk measures using the GP model. Furthermore, in order to reduce the uncertainty of non-dominated bounding boxes, we propose a method of selecting the next evaluation point using a maximin distance defined by the maximum value of a quasi distance based on bounding boxes. As theoretical analysis, we prove that the algorithm can return an arbitrary-accurate solution in a finite number of iterations with high probability, for various risk measures such as Bayes risk, worst-case risk, and value-at-risk. We also give a theoretical analysis that takes into account approximation errors because there exist non-negligible approximation errors (e.g., finite approximation of PFs and sampling-based approximation of bounding boxes) in practice. We confirm that the proposed method outperforms compared with existing methods not only in the setting with IU but also in the setting of ordinary MOBO through numerical experiments.

Hiroyuki Hanada, Noriaki Hashimoto, Kouichi Taji et al.

In this study, we have developed an incremental machine learning (ML) method that efficiently obtains the optimal model when a small number of instances or features are added or removed. This problem holds practical importance in model selection, such as cross-validation (CV) and feature selection. Among the class of ML methods known as linear estimators, there exists an efficient model update framework called the low-rank update that can effectively handle changes in a small number of rows and columns within the data matrix. However, for ML methods beyond linear estimators, there is currently no comprehensive framework available to obtain knowledge about the updated solution within a specific computational complexity. In light of this, our study introduces a method called the Generalized Low-Rank Update (GLRU) which extends the low-rank update framework of linear estimators to ML methods formulated as a certain class of regularized empirical risk minimization, including commonly used methods such as SVM and logistic regression. The proposed GLRU method not only expands the range of its applicability but also provides information about the updated solutions with a computational complexity proportional to the amount of dataset changes. To demonstrate the effectiveness of the GLRU method, we conduct experiments showcasing its efficiency in performing cross-validation and feature selection compared to other baseline methods.

Hiroyuki Hanada, Satoshi Akahane, Noriaki Hashimoto et al.

In practical machine learning, the environments encountered during the model development and deployment phases often differ, especially when a model is used by many users in diverse settings. Learning models that maintain reliable performance across plausible deployment environments is known as distributionally robust (DR) learning. In this work, we study the problem of distributionally robust feature selection (DRFS), with a particular focus on sparse sensing applications motivated by industrial needs. In practical multi-sensor systems, a shared subset of sensors is typically selected prior to deployment based on performance evaluations using many available sensors. At deployment, individual users may further adapt or fine-tune models to their specific environments. When deployment environments differ from those anticipated during development, this strategy can result in systems lacking sensors required for optimal performance. To address this issue, we propose safe-DRFS, a novel approach that extends safe screening from conventional sparse modeling settings to a DR setting under covariate shift. Our method identifies a feature subset that encompasses all subsets that may become optimal across a specified range of input distribution shifts, with finite-sample theoretical guarantees of no false feature elimination.

Onur Boyar, Hiroyuki Hanada, Ichiro Takeuchi

The rapid discovery of new chemical compounds is essential for advancing global health and developing treatments. While generative models show promise in creating novel molecules, challenges remain in ensuring the real-world applicability of these molecules and finding such molecules efficiently. To address this challenge, we introduce Conditional Latent Space Molecular Scaffold Optimization (CLaSMO), which integrates a Conditional Variational Autoencoder (CVAE) with Latent Space Bayesian Optimization (LSBO) to strategically modify molecules while preserving similarity to the original input, effectively framing the task as constrained optimization. Our LSBO setting improves the sample-efficiency of the molecular optimization, and our modification approach helps us to obtain molecules with higher chances of real-world applicability. CLaSMO explores substructures of molecules in a sample-efficient manner by performing BO in the latent space of a CVAE conditioned on the atomic environment of the molecule to be optimized. Our extensive evaluations across diverse optimization tasks, including rediscovery, docking score, and multi-property optimization, show that CLaSMO efficiently enhances target properties, delivers remarkable sample-efficiency crucial for resource-limited applications while considering molecular similarity constraints, achieves state of the art performance, and maintains practical synthetic accessibility. We also provide an open-source web application that enables chemical experts to apply CLaSMO in a Human-in-the-Loop setting.

Tomonari Tanaka, Hiroyuki Hanada, Hanting Yang et al.

Coreset selection, which involves selecting a small subset from an existing training dataset, is an approach to reducing training data, and various approaches have been proposed for this method. In practical situations where these methods are employed, it is often the case that the data distributions differ between the development phase and the deployment phase, with the latter being unknown. Thus, it is challenging to select an effective subset of training data that performs well across all deployment scenarios. We therefore propose Distributionally Robust Coreset Selection (DRCS). DRCS theoretically derives an estimate of the upper bound for the worst-case test error, assuming that the future covariate distribution may deviate within a defined range from the training distribution. Furthermore, by selecting instances in a way that suppresses the estimate of the upper bound for the worst-case test error, DRCS achieves distributionally robust training instance selection. This study is primarily applicable to convex training computation, but we demonstrate that it can also be applied to deep learning under appropriate approximations. In this paper, we focus on covariate shift, a type of data distribution shift, and demonstrate the effectiveness of DRCS through experiments.

Hiroyuki Hanada, Satoshi Akahane, Tatsuya Aoyama et al.

In this study, we propose a method Distributionally Robust Safe Screening (DRSS), for identifying unnecessary samples and features within a DR covariate shift setting. This method effectively combines DR learning, a paradigm aimed at enhancing model robustness against variations in data distribution, with safe screening (SS), a sparse optimization technique designed to identify irrelevant samples and features prior to model training. The core concept of the DRSS method involves reformulating the DR covariate-shift problem as a weighted empirical risk minimization problem, where the weights are subject to uncertainty within a predetermined range. By extending the SS technique to accommodate this weight uncertainty, the DRSS method is capable of reliably identifying unnecessary samples and features under any future distribution within a specified range. We provide a theoretical guarantee of the DRSS method and validate its performance through numerical experiments on both synthetic and real-world datasets.

Shion Takeno, Yoshito Okura, Yu Inatsu et al.

Gaussian process regression (GPR) or kernel ridge regression is a widely used and powerful tool for nonlinear prediction. Therefore, active learning (AL) for GPR, which actively collects data labels to achieve an accurate prediction with fewer data labels, is an important problem. However, existing AL methods do not theoretically guarantee prediction accuracy for target distribution. Furthermore, as discussed in the distributionally robust learning literature, specifying the target distribution is often difficult. Thus, this paper proposes two AL methods that effectively reduce the worst-case expected error for GPR, which is the worst-case expectation in target distribution candidates. We show an upper bound of the worst-case expected squared error, which suggests that the error will be arbitrarily small by a finite number of data labels under mild conditions. Finally, we demonstrate the effectiveness of the proposed methods through synthetic and real-world datasets.

Tatsuya Aoyama, Hanting Yang, Hiroyuki Hanada et al.

We propose Duality Gap KIP (DGKIP), an extension of the Kernel Inducing Points (KIP) method for dataset distillation. While existing dataset distillation methods often rely on bi-level optimization, DGKIP eliminates the need for such optimization by leveraging duality theory in convex programming. The KIP method has been introduced as a way to avoid bi-level optimization; however, it is limited to the squared loss and does not support other loss functions (e.g., cross-entropy or hinge loss) that are more suitable for classification tasks. DGKIP addresses this limitation by exploiting an upper bound on parameter changes after dataset distillation using the duality gap, enabling its application to a wider range of loss functions. We also characterize theoretical properties of DGKIP by providing upper bounds on the test error and prediction consistency after dataset distillation. Experimental results on standard benchmarks such as MNIST and CIFAR-10 demonstrate that DGKIP retains the efficiency of KIP while offering broader applicability and robust performance.

Hiroyuki Hanada, Tatsuya Aoyama, Satoshi Akahane et al.

We consider a machine learning setup where one training dataset is used to train multiple models across slightly different data distributions. This occurs when customized models are needed for various deployment environments. To reduce storage and training costs, we propose the DRSSS method, which combines distributionally robust (DR) optimization and safe sample screening (SSS). The key benefit of this method is that models trained on the reduced dataset will perform the same as those trained on the full dataset for all possible different environments. In this paper, we focus on covariate shift as a type of data distribution change and demonstrate the effectiveness of our method through experiments.

Diptesh Das, Vo Nguyen Le Duy, Hiroyuki Hanada et al.

Automated high-stake decision-making such as medical diagnosis requires models with high interpretability and reliability. As one of the interpretable and reliable models with good prediction ability, we consider Sparse High-order Interaction Model (SHIM) in this study. However, finding statistically significant high-order interactions is challenging due to the intrinsic high dimensionality of the combinatorial effects. Another problem in data-driven modeling is the effect of "cherry-picking" a.k.a. selection bias. Our main contribution is to extend the recently developed parametric programming approach for selective inference to high-order interaction models. Exhaustive search over the cherry tree (all possible interactions) can be daunting and impractical even for a small-sized problem. We introduced an efficient pruning strategy and demonstrated the computational efficiency and statistical power of the proposed method using both synthetic and real data.

Rory Bunker, Keisuke Fujii, Hiroyuki Hanada et al.

Given a set of sequences comprised of time-ordered events, sequential pattern mining is useful to identify frequent subsequences from different sequences or within the same sequence. However, in sport, these techniques cannot determine the importance of particular patterns of play to good or bad outcomes, which is often of greater interest to coaches and performance analysts. In this study, we apply a recently proposed supervised sequential pattern mining algorithm called safe pattern pruning (SPP) to 490 labelled event sequences representing passages of play from one rugby team's matches from the 2018 Japan Top League. We compare the SPP-obtained patterns that are the most discriminative between scoring and non-scoring outcomes from both the team's and opposition teams' perspectives, with the most frequent patterns obtained with well-known unsupervised sequential pattern mining algorithms when applied to subsets of the original dataset, split on the label. Our obtained results found that linebreaks, successful lineouts, regained kicks in play, repeated phase-breakdown play, and failed exit plays by the opposition team were identified as as the patterns that discriminated most between the team scoring and not scoring. Opposition team linebreaks, errors made by the team, opposition team lineouts, and repeated phase-breakdown play by the opposition team were identified as the patterns that discriminated most between the opposition team scoring and not scoring. It was also found that, by virtue of its supervised nature as well as its pruning and safe-screening properties, SPP obtained a greater variety of generally more sophisticated patterns than the unsupervised models, which are likely to be of more utility to coaches and performance analysts.

Hiroki Kato, Hiroyuki Hanada, Ichiro Takeuchi

We consider the problem of learning a sparse rule model, a prediction model in the form of a sparse linear combination of rules, where a rule is an indicator function defined over a hyper-rectangle in the input space. Since the number of all possible such rules is extremely large, it has been computationally intractable to select the optimal set of active rules. In this paper, to solve this difficulty for learning the optimal sparse rule model, we propose Safe RuleFit (SRF). Our basic idea is to develop meta safe screening (mSS), which is a non-trivial extension of well-known safe screening (SS) techniques. While SS is used for screening out one feature, mSS can be used for screening out multiple features by exploiting the inclusion-relations of hyper-rectangles in the input space. SRF provides a general framework for fitting sparse rule models for regression and classification, and it can be extended to handle more general sparse regularizations such as group regularization. We demonstrate the advantages of SRF through intensive numerical experiments.

Hiroyuki Hanada, Toshiyuki Takada, Jun Sakuma et al.

The problem of machine learning with missing values is common in many areas. A simple approach is to first construct a dataset without missing values simply by discarding instances with missing entries or by imputing a fixed value for each missing entry, and then train a prediction model with the new dataset. A drawback of this naive approach is that the uncertainty in the missing entries is not properly incorporated in the prediction. In order to evaluate prediction uncertainty, the multiple imputation (MI) approach has been studied, but the performance of MI is sensitive to the choice of the probabilistic model of the true values in the missing entries, and the computational cost of MI is high because multiple models must be trained. In this paper, we propose an alternative approach called the Interval-based Prediction Uncertainty Bounding (IPUB) method. The IPUB method represents the uncertainties due to missing entries as intervals, and efficiently computes the lower and upper bounds of the prediction results when all possible training sets constructed by imputing arbitrary values in the intervals are considered. The IPUB method can be applied to a wide class of convex learning algorithms including penalized least-squares regression, support vector machine (SVM), and logistic regression. We demonstrate the advantages of the IPUB method by comparing it with an existing method in numerical experiment with benchmark datasets.

Hiroyuki Hanada, Atsushi Shibagaki, Jun Sakuma et al.

We study large-scale classification problems in changing environments where a small part of the dataset is modified, and the effect of the data modification must be quickly incorporated into the classifier. When the entire dataset is large, even if the amount of the data modification is fairly small, the computational cost of re-training the classifier would be prohibitively large. In this paper, we propose a novel method for efficiently incorporating such a data modification effect into the classifier without actually re-training it. The proposed method provides bounds on the unknown optimal classifier with the cost only proportional to the size of the data modification. We demonstrate through numerical experiments that the proposed method provides sufficiently tight bounds with negligible computational costs, especially when a small part of the dataset is modified in a large-scale classification problem.

Toshiyuki Takada, Hiroyuki Hanada, Yoshiji Yamada et al.

Privacy concern has been increasingly important in many machine learning (ML) problems. We study empirical risk minimization (ERM) problems under secure multi-party computation (MPC) frameworks. Main technical tools for MPC have been developed based on cryptography. One of limitations in current cryptographically private ML is that it is computationally intractable to evaluate non-linear functions such as logarithmic functions or exponential functions. Therefore, for a class of ERM problems such as logistic regression in which non-linear function evaluations are required, one can only obtain approximate solutions. In this paper, we introduce a novel cryptographically private tool called secure approximation guarantee (SAG) method. The key property of SAG method is that, given an arbitrary approximate solution, it can provide a non-probabilistic assumption-free bound on the approximation quality under cryptographically secure computation framework. We demonstrate the benefit of the SAG method by applying it to several problems including a practical privacy-preserving data analysis task on genomic and clinical information.