arXiv subjects

Ichiro Takeuchi

Publications and source records attributed to Ichiro Takeuchi.

At least 109 records · Page 6Linked to original sources

arXiv2022

On-the-fly Autonomous Control of Neutron Diffraction via Physics-Informed Bayesian Active Learning

Neutron scattering is a unique and versatile characterization technique for probing the magnetic structure and dynamics of materials. However, instruments at neutron scattering facilities in the world is limited, and instruments at such facilities are perennially oversubscribed. We demonstrate a significant reduction in experimental time required for neutron diffraction experiments by implementation of autonomous navigation of measurement parameter space through machine learning. Prior scientific knowledge and Bayesian active learning are used to dynamically steer the sequence of measurements. We developed the autonomous neutron diffraction explorer (ANDiE) and used it to determine the magnetic order of MnO and Fe1.09Te. ANDiE can determine the Neel temperature of the materials with 5-fold enhancement in efficiency and correctly identify the transition dynamics via physics-informed Bayesian inference. ANDiE's active learning approach is broadly applicable to a variety of neutron-based experiments and can open the door for neutron scattering as a tool of accelerated materials discovery.

cond-mat.mtrl-sci↗

arXiv2022

Physics in the Machine: Integrating Physical Knowledge in Autonomous Phase-Mapping

Application of artificial intelligence (AI), and more specifically machine learning, to the physical sciences has expanded significantly over the past decades. In particular, science-informed AI, also known as scientific AI or inductive bias AI, has grown from a focus on data analysis to now controlling experiment design, simulation, execution and analysis in closed-loop autonomous systems. The CAMEO (closed-loop autonomous materials exploration and optimization) algorithm employs scientific AI to address two tasks: learning a material system's composition-structure relationship and identifying materials compositions with optimal functional properties. By integrating these, accelerated materials screening across compositional phase diagrams was demonstrated, resulting in the discovery of a best-in-class phase change memory material. Key to this success is the ability to guide subsequent measurements to maximize knowledge of the composition-structure relationship, or phase map. In this work we investigate the benefits of incorporating varying levels of prior physical knowledge into CAMEO's autonomous phase-mapping. This includes the use of ab-initio phase boundary data from the AFLOW repositories, which has been shown to optimize CAMEO's search when used as a prior.

cond-mat.mtrl-sci↗

arXiv2022

Bayesian Optimization for Distributionally Robust Chance-constrained Problem

In black-box function optimization, we need to consider not only controllable design variables but also uncontrollable stochastic environment variables. In such cases, it is necessary to solve the optimization problem by taking into account the uncertainty of the environmental variables. Chance-constrained (CC) problem, the problem of maximizing the expected value under a certain level of constraint satisfaction probability, is one of the practically important problems in the presence of environmental variables. In this study, we consider distributionally robust CC (DRCC) problem and propose a novel DRCC Bayesian optimization method for the case where the distribution of the environmental variables cannot be precisely specified. We show that the proposed method can find an arbitrary accurate solution with high probability in a finite number of trials, and confirm the usefulness of the proposed method through numerical experiments.

stat.ML↗

arXiv2022

Exact Statistical Inference for the Wasserstein Distance by Selective Inference

In this paper, we study statistical inference for the Wasserstein distance, which has attracted much attention and has been applied to various machine learning tasks. Several studies have been proposed in the literature, but almost all of them are based on asymptotic approximation and do not have finite-sample validity. In this study, we propose an exact (non-asymptotic) inference method for the Wasserstein distance inspired by the concept of conditional Selective Inference (SI). To our knowledge, this is the first method that can provide a valid confidence interval (CI) for the Wasserstein distance with finite-sample coverage guarantee, which can be applied not only to one-dimensional problems but also to multi-dimensional problems. We evaluate the performance of the proposed method on both synthetic and real-world datasets.

stat.ML↗

arXiv2022

Conditional Selective Inference for Robust Regression and Outlier Detection using Piecewise-Linear Homotopy Continuation

In practical data analysis under noisy environment, it is common to first use robust methods to identify outliers, and then to conduct further analysis after removing the outliers. In this paper, we consider statistical inference of the model estimated after outliers are removed, which can be interpreted as a selective inference (SI) problem. To use conditional SI framework, it is necessary to characterize the events of how the robust method identifies outliers. Unfortunately, the existing methods cannot be directly used here because they are applicable to the case where the selection events can be represented by linear/quadratic constraints. In this paper, we propose a conditional SI method for popular robust regressions by using homotopy method. We show that the proposed conditional SI method is applicable to a wide class of robust regression and outlier detection methods and has good empirical performance on both synthetic data and real data experiments.

stat.ML↗

arXiv2021

Continuation Path with Linear Convergence Rate

Path-following algorithms are frequently used in composite optimization problems where a series of subproblems, with varying regularization hyperparameters, are solved sequentially. By reusing the previous solutions as initialization, better convergence speeds have been observed numerically. This makes it a rather useful heuristic to speed up the execution of optimization algorithms in machine learning. We present a primal dual analysis of the path-following algorithm and explore how to design its hyperparameters as well as determining how accurately each subproblem should be solved to guarantee a linear convergence rate on a target problem. Furthermore, considering optimization with a sparsity-inducing penalty, we analyze the change of the active sets with respect to the regularization parameter. The latter can then be adaptively calibrated to finely determine the number of features that will be selected along the solution path. This leads to simple heuristics for calibrating hyperparameters of active set approaches to reduce their complexity and improve their execution time.

math.OC↗

arXiv2021

Topic Analysis of Superconductivity Literature by Semantic Non-negative Matrix Factorization

We utilize a recently developed topic modeling method called SeNMFk, extending the standard Non-negative Matrix Factorization (NMF) methods by incorporating the semantic structure of the text, and adding a robust system for determining the number of topics. With SeNMFk, we were able to extract coherent topics validated by human experts. From these topics, a few are relatively general and cover broad concepts, while the majority can be precisely mapped to specific scientific effects or measurement techniques. The topics also differ by ubiquity, with only three topics prevalent in almost 40 percent of the abstract, while each specific topic tends to dominate a small subset of the abstracts. These results demonstrate the ability of SeNMFk to produce a layered and nuanced analysis of large scientific corpora.

cs.DL↗

arXiv2021

Selective Inference in Propensity Score Analysis

Selective inference (post-selection inference) is a methodology that has attracted much attention in recent years in the fields of statistics and machine learning. Naive inference based on data that are also used for model selection tends to show an overestimation, and so the selective inference conditions the event that the model was selected. In this paper, we develop selective inference in propensity score analysis with a semiparametric approach, which has become a standard tool in causal inference. Specifically, for the most basic causal inference model in which the causal effect can be written as a linear sum of confounding variables, we conduct Lasso-type variable selection by adding an $\ell_1$ penalty term to the loss function that gives a semiparametric estimator. Confidence intervals are then given for the coefficients of the selected confounding variables, conditional on the event of variable selection, with asymptotic guarantees. An important property of this method is that it does not require modeling of nonparametric regression functions for the outcome variables, as is usually the case with semiparametric propensity score analysis.

stat.ME↗

arXiv2021

Materials, physics, and systems for multicaloric cooling

The calls to minimize greenhouse gas emissions and the demands for higher energy efficiency continue to drive the research worldwide in alternative cooling and refrigeration technologies. The field of caloric cooling has undergone a series of transformations in the past several decades bolstered by the advent of new materials and devices, and these developments have helped fuel the advent of multicalorics in the past decade. Multicaloric materials systems inherently display one or more types of ferroic orders that can give rise to multiple field-induced phase transitions responsible for the caloric effects. Just as multiferroic materials possessing co-existing order parameters have unveiled a plethora of physical phenomena and applications over the years, multicaloric cooling materials have the potential to open up entirely new avenues for extracting heat and spearhead hitherto unknown technological applications. In this Perspective, we survey the emerging field of multicaloric cooling and explore the state-of-the-art caloric materials systems responsive to multiple fields. We present our visions of future applications of multicaloric and caloric cooling in general including key factors governing the overall system efficiency of the cooling devices.

cond-mat.mtrl-sci↗

arXiv2021

Harnessing Optoelectronic Noises in a Photonic Generative Network

Integrated optoelectronics is emerging as a promising platform of neural network accelerator, which affords efficient in-memory computing and high bandwidth interconnectivity. The inherent optoelectronic noises, however, make the photonic systems error-prone in practice. It is thus imperative to devise strategies to mitigate and, if possible, harness noises in photonic computing systems. Here, we demonstrate a photonic generative network as a part of a generative adversarial network (GAN). This network is implemented with a photonic core consisting of an array of four programable phase-change memory cells to perform 4-elements vector-vector dot multiplication. We demonstrate that the GAN can generate a handwritten number ("7") in experiments and full ten digits in simulation. We realize an optical random number generator derived from the amplified spontaneous emission noise, apply noise-aware training by injecting additional noise and demonstrate the network's resilience to hardware non-idealities. Our results suggest the resilience and potential of more complex photonic generative networks based on large-scale, realistic photonic hardware.

cs.ET↗

arXiv2021

A Semi-Supervised Approach for Automatic Crystal Structure Classification

The structural solution problem can be a daunting and time consuming task. Especially in the presence of impurity phases, current methods such as indexing become more unstable. In this work, we apply the novel approach of semi-supervised learning towards the problem of identifying the Bravais lattice and the space group of inorganic crystals. Our semi-supervised generative deep learning model can train on both labeled data -- diffraction patterns with the associated crystal structure -- and unlabeled data, diffraction patterns that lack this information. This approach allows our models to take advantage of the troves of unlabeled data that current supervised learning approaches cannot, which should result in models that can more accurately generalize to real data. In this work, we classify powder diffraction patterns into all 14 Bravais lattices and 144 space groups (we limit the number due to sparse coverage in crystal structure databases), which covers more crystal classes than other studies. Our models also drastically outperform current deep learning approaches for both space group and Bravais Lattice classification using less training data.

cond-mat.mtrl-sci↗

arXiv2021

Valid and Exact Statistical Inference for Multi-dimensional Multiple Change-Points by Selective Inference

In this paper, we study statistical inference of change-points (CPs) in multi-dimensional sequence. In CP detection from a multi-dimensional sequence, it is often desirable not only to detect the location, but also to identify the subset of the components in which the change occurs. Several algorithms have been proposed for such problems, but no valid exact inference method has been established to evaluate the statistical reliability of the detected locations and components. In this study, we propose a method that can guarantee the statistical reliability of both the location and the components of the detected changes. We demonstrate the effectiveness of the proposed method by applying it to the problems of genomic abnormality identification and human behavior analysis.

stat.ML↗

arXiv2021

Distance Metric Learning for Graph Structured Data

Graphs are versatile tools for representing structured data. As a result, a variety of machine learning methods have been studied for graph data analysis. Although many such learning methods depend on the measurement of differences between input graphs, defining an appropriate distance metric for graphs remains a controversial issue. Hence, we propose a supervised distance metric learning method for the graph classification problem. Our method, named interpretable graph metric learning (IGML), learns discriminative metrics in a subgraph-based feature space, which has a strong graph representation capability. By introducing a sparsity-inducing penalty on the weight of each subgraph, IGML can identify a small number of important subgraphs that can provide insight into the given classification task. Because our formulation has a large number of optimization variables, an efficient algorithm that uses pruning techniques based on safe screening and working set selection methods is also proposed. An important property of IGML is that solution optimality is guaranteed because the problem is formulated as a convex problem and our pruning strategies only discard unnecessary subgraphs. Furthermore, we show that IGML is also applicable to other structured data such as itemset and sequence data, and that it can incorporate vertex-label similarity by using a transportation-based subgraph feature. We empirically evaluate the computational efficiency and classification performance of IGML on several benchmark datasets and provide some illustrative examples of how IGML identifies important subgraphs from a given graph dataset.

stat.ML↗

arXiv2021

Fast and More Powerful Selective Inference for Sparse High-order Interaction Model

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.

stat.ML↗

arXiv2021

Supervised sequential pattern mining of event sequences in sport to identify important patterns of play: an application to rugby union

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.

cs.LG↗

arXiv2021

More Powerful Conditional Selective Inference for Generalized Lasso by Parametric Programming

Conditional selective inference (SI) has been studied intensively as a new statistical inference framework for data-driven hypotheses. The basic concept of conditional SI is to make the inference conditional on the selection event, which enables an exact and valid statistical inference to be conducted even when the hypothesis is selected based on the data. Conditional SI has mainly been studied in the context of model selection, such as vanilla lasso or generalized lasso. The main limitation of existing approaches is the low statistical power owing to over-conditioning, which is required for computational tractability. In this study, we propose a more powerful and general conditional SI method for a class of problems that can be converted into quadratic parametric programming, which includes generalized lasso. The key concept is to compute the continuum path of the optimal solution in the direction of the selected test statistic and to identify the subset of the data space that corresponds to the model selection event by following the solution path. The proposed parametric programming-based method not only avoids the aforementioned major drawback of over-conditioning, but also improves the performance and practicality of SI in various respects. We conducted several experiments to demonstrate the effectiveness and efficiency of our proposed method.

stat.ML↗

arXiv2021

More Powerful and General Selective Inference for Stepwise Feature Selection using the Homotopy Continuation Approach

Conditional selective inference (SI) has been actively studied as a new statistical inference framework for data-driven hypotheses. The basic idea of conditional SI is to make inferences conditional on the selection event characterized by a set of linear and/or quadratic inequalities. Conditional SI has been mainly studied in the context of feature selection such as stepwise feature selection (SFS). The main limitation of the existing conditional SI methods is the loss of power due to over-conditioning, which is required for computational tractability. In this study, we develop a more powerful and general conditional SI method for SFS using the homotopy method which enables us to overcome this limitation. The homotopy-based SI is especially effective for more complicated feature selection algorithms. As an example, we develop a conditional SI method for forward-backward SFS with AIC-based stopping criteria and show that it is not adversely affected by the increased complexity of the algorithm. We conduct several experiments to demonstrate the effectiveness and efficiency of the proposed method.

stat.ML↗

arXiv2021

Robust and efficient calculation of activation energy by automated path search and density functional theory

Because inorganic solid electrolytes are one of the key components for application to all-solid-state batteries, high-ionic-conductivity materials must be developed. Therefore, we propose a method of efficiently evaluating the activation energy of ionic diffusion by calculating a potential-energy surface (PES), searching for the optimal diffusion path by an algorithm developed using dynamic programming (DP), and calculating the corresponding activation energy by the nudged elastic band (NEB) method. Taking beta-Li3PS4 as an example, the activation energy of Li-ion diffusion was calculated as 0.43, 0.25, and 0.40 eV in the a-, b-, and c-axis directions, respectively, which is in good agreement with previously reported values. By comprehensively searching for the lowest energy path by PES-DP, the arbitrariness of the path selection can be eliminated, and the activation energy must only be calculated using the NEB method a few times, which greatly reduces the computational cost required for evaluating activation energy and enables the high-throughput screening of solid state electrolytes.

cond-mat.mtrl-sci↗