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Ichiro Takeuchi

Ichiro Takeuchi contributes to research discovery and scholarly infrastructure.

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Published work

32 published item(s)

preprint2026arXiv

Post-ADC Inference: Valid Inference After Active Data Collection

The validity of statistical inference depends critically on how data are collected. When data gathered through active data collection (ADC) are reused for a post-hoc inferential task, conventional inference can fail because the sampling is adaptively biased toward regions favored by the collection strategy. This issue is especially pronounced in black-box optimization, where sequential model-based optimization (SMBO) methods such as the tree-structured Parzen estimator (TPE) and Gaussian process upper confidence bound (GP-UCB) preferentially concentrate evaluations in promising regions. We study statistical inference on actively collected data when the inferential target is constructed in a data-dependent manner after data collection. To enable valid inference in this setting, we propose post-ADC inference, a framework that accounts for the biases arising from both the active data collection process and the subsequent data-driven target construction. Our method builds on selective inference and provides valid $p$-values and confidence intervals that correct for both sources of bias. The framework applies to a broad class of ADC processes by imposing only assumptions on the observation noise, without requiring any assumptions on the underlying black-box function or the surrogate model used by the SMBO algorithm. Empirical results also show that post-ADC inference provides valid inference for data collected by GP-UCB and TPE.

preprint2026arXiv

Quantum Kernel Machine Learning for Autonomous Materials Science

Autonomous materials science, where active learning is used to navigate large compositional phase space, has emerged as a powerful vehicle to rapidly explore new materials. A crucial aspect of autonomous materials science is exploring new materials using as little data as possible. Gaussian process-based active learning allows effective charting of multi-dimensional parameter space with a limited number of training data, and thus is a common algorithmic choice for autonomous materials science. An integral part of the autonomous workflow is the application of kernel functions for quantifying similarities among measured data points. A recent theoretical breakthrough has shown that quantum kernel models can achieve similar performance with less training data than classical models. This signals the possible advantage of applying quantum kernel machine learning to autonomous materials discovery. In this work, we compare quantum and classical kernels for their utility in sequential phase space navigation for autonomous materials science. Specifically, we compute a quantum kernel and several classical kernels for x-ray diffraction patterns taken from an Fe-Ga-Pd ternary composition spread library. We conduct our study on both IonQ's Aria trapped ion quantum computer hardware and the corresponding classical noisy simulator. We experimentally verify that a quantum kernel model can outperform some classical kernel models. The results highlight the potential of quantum kernel machine learning methods for accelerating materials discovery and suggest complex x-ray diffraction data is a candidate for robust quantum kernel model advantage.

preprint2026arXiv

Real-time Multi-instrument Autonomous Discovery of Novel Phase-change Memory Materials

Autonomous labs enable the integration of automated experiment execution, data analysis and decision making. The main challenge remains the integration of diverse data streams from multiple instruments, where the data is often heterogeneous and unsynchronized. The standard learning process of undetermined synthesis-process-structure-property relationships (SPSPR) usually relies on post-experiment analysis after data is fully collected, not during live experiments, and decision making is carried out independently across characterization equipment. Here, we demonstrate the Multi-instrument Autonomous Discovery (MAD) framework -- combining structural property mapping and functional property optimization simultaneously in a closed-loop manner. As an example, we applied MAD to phase change memory (PCM) materials, and, in particular on the Mn-Sb-Te ternary, a previously unexplored materials system for PCM. A multi-output model is employed to merge data from x-ray diffraction (XRD) and electrical resistance measurements simultaneously through a co-regionalization kernel that models the relationship between them. The output probabilistic posterior and uncertainty quantification facilitate decision making with shared knowledge, while the goals are different across tasks. We aimed to maximize the knowledge of crystal structure distribution using non-negative matrix factorization (NMF), while in parallel, we find the composition with the maximum resistance value, an important figure of merit for PCM. Leveraging MAD, we found promising electrical PCMs and identified the SPSPR within 25 closed-loop iterations, corresponding to a seven-fold speed-up. The framework opens a new path of study in large-scale autonomous facilities, where future experiments can be run in parallel together, not independently.

preprint2023arXiv

Valid P-Value for Deep Learning-Driven Salient Region

Various saliency map methods have been proposed to interpret and explain predictions of deep learning models. Saliency maps allow us to interpret which parts of the input signals have a strong influence on the prediction results. However, since a saliency map is obtained by complex computations in deep learning models, it is often difficult to know how reliable the saliency map itself is. In this study, we propose a method to quantify the reliability of a salient region in the form of p-values. Our idea is to consider a salient region as a selected hypothesis by the trained deep learning model and employ the selective inference framework. The proposed method can provably control the probability of false positive detections of salient regions. We demonstrate the validity of the proposed method through numerical examples in synthetic and real datasets. Furthermore, we develop a Keras-based framework for conducting the proposed selective inference for a wide class of CNNs without additional implementation cost.

preprint2022arXiv

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.

preprint2022arXiv

Benchmarking Active Learning Strategies for Materials Optimization and Discovery

Autonomous physical science is revolutionizing materials science. In these systems, machine learning controls experiment design, execution, and analysis in a closed loop. Active learning, the machine learning field of optimal experiment design, selects each subsequent experiment to maximize knowledge toward the user goal. Autonomous system performance can be further improved with implementation of scientific machine learning, also known as inductive bias-engineered artificial intelligence, which folds prior knowledge of physical laws (e.g., Gibbs phase rule) into the algorithm. As the number, diversity, and uses for active learning strategies grow, there is an associated growing necessity for real-world reference datasets to benchmark strategies. We present a reference dataset and demonstrate its use to benchmark active learning strategies in the form of various acquisition functions. Active learning strategies are used to rapidly identify materials with optimal physical properties within a ternary materials system. The data is from an actual Fe-Co-Ni thin-film library and includes previously acquired experimental data for materials compositions, X-ray diffraction patterns, and two functional properties of magnetic coercivity and the Kerr rotation. Popular active learning methods along with a recent scientific active learning method are benchmarked for their materials optimization performance. We discuss the relationship between algorithm performance, materials search space complexity, and the incorporation of prior knowledge.

preprint2022arXiv

Chiral Spin Bobbers in Exchange-Coupled Hard-Soft Magnetic Bilayers

The spin structure of exchange-coupled MnBi:Co-Fe bilayers is investigated by X-ray magnetic circular dichroism (XMCD), polarized neutron reflectometry (PNR), and micromagnetic simu-lations. The purpose of the present research is two-fold. First, the current search for new permanent-magnet materials includes hard-soft nanocomposites, and the analysis of coercivity mechanisms in these structures is an important aspect of this quest. Second, topological micro-magnetic structures such as skyrmions have recently become of intense fundamental and applied research, for example in the context of spin-based electronics. We find that the magnetization reversal of the MnBi:Co-Fe bilayer structure involves a curling-type twisting of the magnetization in the film plane. This curling in the exchange-coupled hard-soft magnetic bilayers is reminiscent of chiral spin structures known as bobbers and, in fact, establishes a new type of skyrmionic spin structure.

preprint2022arXiv

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.

preprint2022arXiv

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.

preprint2022arXiv

Hypothesis Learning in Automated Experiment: Application to Combinatorial Materials Libraries

Machine learning is rapidly becoming an integral part of experimental physical discovery via automated and high-throughput synthesis, and active experiments in scattering and electron/probe microscopy. This, in turn, necessitates the development of active learning methods capable of exploring relevant parameter spaces with the smallest number of steps. Here we introduce an active learning approach based on co-navigation of the hypothesis and experimental spaces. This is realized by combining the structured Gaussian Processes containing probabilistic models of the possible system's behaviors (hypotheses) with reinforcement learning policy refinement (discovery). This approach closely resembles classical human-driven physical discovery, when several alternative hypotheses realized via models with adjustable parameters are tested during an experiment. We demonstrate this approach for exploring concentration-induced phase transitions in combinatorial libraries of Sm-doped BiFeO3 using Piezoresponse Force Microscopy, but it is straightforward to extend it to higher-dimensional parameter spaces and more complex physical problems once the experimental workflow and hypothesis-generation are available.

preprint2022arXiv

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.

preprint2021arXiv

Active learning for distributionally robust level-set estimation

Many cases exist in which a black-box function $f$ with high evaluation cost depends on two types of variables $\bm x$ and $\bm w$, where $\bm x$ is a controllable \emph{design} variable and $\bm w$ are uncontrollable \emph{environmental} variables that have random variation following a certain distribution $P$. In such cases, an important task is to find the range of design variables $\bm x$ such that the function $f(\bm x, \bm w)$ has the desired properties by incorporating the random variation of the environmental variables $\bm w$. A natural measure of robustness is the probability that $f(\bm x, \bm w)$ exceeds a given threshold $h$, which is known as the \emph{probability threshold robustness} (PTR) measure in the literature on robust optimization. However, this robustness measure cannot be correctly evaluated when the distribution $P$ is unknown. In this study, we addressed this problem by considering the \textit{distributionally robust PTR} (DRPTR) measure, which considers the worst-case PTR within given candidate distributions. Specifically, we studied the problem of efficiently identifying a reliable set $H$, which is defined as a region in which the DRPTR measure exceeds a certain desired probability $α$, which can be interpreted as a level set estimation (LSE) problem for DRPTR. We propose a theoretically grounded and computationally efficient active learning method for this problem. We show that the proposed method has theoretical guarantees on convergence and accuracy, and confirmed through numerical experiments that the proposed method outperforms existing methods.

preprint2021arXiv

Computing Valid p-value for Optimal Changepoint by Selective Inference using Dynamic Programming

There is a vast body of literature related to methods for detecting changepoints (CP). However, less attention has been paid to assessing the statistical reliability of the detected CPs. In this paper, we introduce a novel method to perform statistical inference on the significance of the CPs, estimated by a Dynamic Programming (DP)-based optimal CP detection algorithm. Based on the selective inference (SI) framework, we propose an exact (non-asymptotic) approach to compute valid p-values for testing the significance of the CPs. Although it is well-known that SI has low statistical power because of over-conditioning, we address this disadvantage by introducing parametric programming techniques. Then, we propose an efficient method to conduct SI with the minimum amount of conditioning, leading to high statistical power. We conduct experiments on both synthetic and real-world datasets, through which we offer evidence that our proposed method is more powerful than existing methods, has decent performance in terms of computational efficiency, and provides good results in many practical applications.

preprint2021arXiv

Exploring physics of ferroelectric domain walls via Bayesian analysis of atomically resolved STEM data

The physics of ferroelectric domain walls is explored using the Bayesian inference analysis of atomically resolved STEM data. We demonstrate that domain wall profile shapes are ultimately sensitive to the nature of the order parameter in the material, including the functional form of Ginzburg-Landau-Devonshire expansion, and numerical value of the corresponding parameters. The preexisting materials knowledge naturally folds in the Bayesian framework in the form of prior distributions, with the different order parameters forming competing (or hierarchical) models. Here, we explore the physics of the ferroelectric domain walls in BiFeO3 using this method, and derive the posterior estimates of relevant parameters. More generally, this inference approach both allows learning materials physics from experimental data with associated uncertainty quantification, and establishing guidelines for instrumental development answering questions on what resolution and information limits are necessary for reliable observation of specific physical mechanisms of interest.

preprint2021arXiv

Mapping causal patterns in crystalline solids

The evolution of the atomic structures of the combinatorial library of Sm-substituted thin film BiFeO3 along the phase transition boundary from the ferroelectric rhombohedral phase to the non-ferroelectric orthorhombic phase is explored using scanning transmission electron microscopy (STEM). Localized properties including polarization, lattice parameter, and chemical composition are parameterized from atomic-scale imaging and their causal relationships are reconstructed using a linear non-Gaussian acyclic model (LiNGAM). This approach is further extended toward exploring the spatial variability of the causal coupling using the sliding window transform method, which revealed that new causal relationships emerged both at the expected locations, such as domain walls and interfaces, but also at additional regions forming clusters in the vicinity of the walls or spatially distributed features. While the exact physical origins of these relationships are unclear, they likely represent nanophase separated regions in the morphotropic phase boundaries. Overall, we pose that an in-depth understanding of complex disordered materials away from thermodynamic equilibrium necessitates understanding not only of the generative processes that can lead to observed microscopic states, but also the causal links between multiple interacting subsystems.

preprint2021arXiv

Parametric Programming Approach for More Powerful and General Lasso Selective Inference

Selective Inference (SI) has been actively studied in the past few years for conducting inference on the features of linear models that are adaptively selected by feature selection methods such as Lasso. The basic idea of SI is to make inference conditional on the selection event. Unfortunately, the main limitation of the original SI approach for Lasso is that the inference is conducted not only conditional on the selected features but also on their signs -- this leads to loss of power because of over-conditioning. Although this limitation can be circumvented by considering the union of such selection events for all possible combinations of signs, this is only feasible when the number of selected features is sufficiently small. To address this computational bottleneck, we propose a parametric programming-based method that can conduct SI without conditioning on signs even when we have thousands of active features. The main idea is to compute the continuum path of Lasso solutions in the direction of a test statistic, and identify the subset of the data space corresponding to the feature selection event by following the solution path. The proposed parametric programming-based method not only avoids the aforementioned computational bottleneck but also improves the performance and practicality of SI for Lasso in various respects. We conduct several experiments to demonstrate the effectiveness and efficiency of our proposed method.

preprint2021arXiv

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.

preprint2021arXiv

Universal scaling of the critical temperature and the strange-metal scattering rate in unconventional superconductors

Dramatic evolution of properties with minute change in the doping level is a hallmark of the complex chemistry which governs cuprate superconductivity as manifested in the celebrated superconducting domes as well as quantum criticality taking place at precise compositions. The strange metal state, where the resistivity varies linearly with temperature, has emerged as a central feature in the normal state of cuprate superconductors. The ubiquity of this behavior signals an intimate link between the scattering mechanism and superconductivity. However, a clear quantitative picture of the correlation has been lacking. Here, we report observation of quantitative scaling laws between the superconducting transition temperature $T_{\rm c}$ and the scattering rate associated with the strange metal state in electron-doped cuprate $\rm La_{2-x}Ce_xCuO_4$ (LCCO) as a precise function of the doping level. High-resolution characterization of epitaxial composition-spread films, which encompass the entire overdoped range of LCCO has allowed us to systematically map its structural and transport properties with unprecedented accuracy and increment of $Δx = 0.0015$. We have uncovered the relations $T_{\rm c}\sim(x_{\rm c}-x)^{0.5}\sim(A_1^\square)^{0.5}$, where $x_c$ is the critical doping where superconductivity disappears on the overdoped side and $A_1^\square$ is the scattering rate of perfect $T$-linear resistivity per CuO$_2$ plane. We argue that the striking similarity of the $T_{\rm c}$ vs $A_1^\square$ relation among cuprates, iron-based and organic superconductors is an indication of a common mechanism of the strange metal behavior and unconventional superconductivity in these systems.

preprint2020arXiv

A Sampling Strategy in Efficient Potential Energy Surface Mapping for Predicting Atomic Diffusivity in Crystals by Machine Learning

We propose a machine-learning-based (ML-based) method for efficiently predicting atomic diffusivity in crystals, in which the potential energy surface (PES) of a diffusion carrier is partially evaluated by first-principles calculations. To preferentially evaluate the region of interest governing the atomic diffusivity, a statistical PES model based on a Gaussian process (GP-PES) is constructed and updated iteratively from known information on already-computed potential energies (PEs). In the proposed method, all local energy minima (stable & metastable sites) and elementary processes of atomic diffusion (atomic jumps) are explored on the predictive mean of the GP-PES. The uncertainty of jump frequency in each elementary process is then estimated on the basis of the variance of the GP-PES. The acquisition function determining the next grid point to be computed is designed to reflect the impacts of the uncertainties of jump frequencies on the uncertainty of the macroscopic atomic diffusivity. The numerical solution of the master equation is here employed to readily estimate the atomic diffusivity, which enables us to design the acquisition function reflecting the centrality of each elementary process.

preprint2020arXiv

Bayesian Quadrature Optimization for Probability Threshold Robustness Measure

In many product development problems, the performance of the product is governed by two types of parameters called design parameter and environmental parameter. While the former is fully controllable, the latter varies depending on the environment in which the product is used. The challenge of such a problem is to find the design parameter that maximizes the probability that the performance of the product will meet the desired requisite level given the variation of the environmental parameter. In this paper, we formulate this practical problem as active learning (AL) problems and propose efficient algorithms with theoretically guaranteed performance. Our basic idea is to use Gaussian Process (GP) model as the surrogate model of the product development process, and then to formulate our AL problems as Bayesian Quadrature Optimization problems for probabilistic threshold robustness (PTR) measure. We derive credible intervals for the PTR measure and propose AL algorithms for the optimization and level set estimation of the PTR measure. We clarify the theoretical properties of the proposed algorithms and demonstrate their efficiency in both synthetic and real-world product development problems.

preprint2020arXiv

Causal analysis of competing atomistic mechanisms in ferroelectric materials from high-resolution Scanning Transmission Electron Microscopy data

Machine learning has emerged as a powerful tool for the analysis of mesoscopic and atomically resolved images and spectroscopy in electron and scanning probe microscopy, with the applications ranging from feature extraction to information compression and elucidation of relevant order parameters to inversion of imaging data to reconstruct structural models. However, the fundamental limitation of machine learning methods is their correlative nature, leading to extreme susceptibility to confounding factors. Here, we implement the workflow for causal analysis of structural scanning transmission electron microscopy (STEM) data and explore the interplay between physical and chemical effects in ferroelectric perovskite across the ferroelectric-antiferroelectric phase transitions. The combinatorial library of the Sm-doped BiFeO3 is grown to cover the composition range from pure ferroelectric BFO to orthorhombic 20% Sm-doped BFO. Atomically resolved STEM images are acquired for selected compositions and are used to create a set of local compositional, structural, and polarization field descriptors. The information-geometric causal inference (IGCI) and additive noise model (ANM) analysis are used to establish the pairwise causal directions between the descriptors, ordering the data set in the causal direction. The causal chain for IGCI and ANM across the composition is compared and suggests the presence of common causal mechanisms across the composition series. Ultimately, we believe that the causal analysis of the multimodal data will allow exploring the causal links between multiple competing mechanisms that control the emergence of unique functionalities of morphotropic materials and ferroelectric relaxors.

preprint2020arXiv

CRYSPNet: Crystal Structure Predictions via Neural Network

Structure is the most basic and important property of crystalline solids; it determines directly or indirectly most materials characteristics. However, predicting crystal structure of solids remains a formidable and not fully solved problem. Standard theoretical tools for this task are computationally expensive and at times inaccurate. Here we present an alternative approach utilizing machine learning for crystal structure prediction. We developed a tool called Crystal Structure Prediction Network (CRYSPNet) that can predict the Bravais lattice, space group, and lattice parameters of an inorganic material based only on its chemical composition. CRYSPNet consists of a series of neural network models, using as inputs predictors aggregating the properties of the elements constituting the compound. It was trained and validated on more than 100,000 entries from the Inorganic Crystal Structure Database. The tool demonstrates robust predictive capability and outperforms alternative strategies by a large margin. Made available to the public (at https://github.com/AuroraLHT/cryspnet), it can be used both as an independent prediction engine or as a method to generate candidate structures for further computational and/or experimental validation.

preprint2020arXiv

Mean-Variance Analysis in Bayesian Optimization under Uncertainty

We consider active learning (AL) in an uncertain environment in which trade-off between multiple risk measures need to be considered. As an AL problem in such an uncertain environment, we study Mean-Variance Analysis in Bayesian Optimization (MVA-BO) setting. Mean-variance analysis was developed in the field of financial engineering and has been used to make decisions that take into account the trade-off between the average and variance of investment uncertainty. In this paper, we specifically focus on BO setting with an uncertain component and consider multi-task, multi-objective, and constrained optimization scenarios for the mean-variance trade-off of the uncertain component. When the target blackbox function is modeled by Gaussian Process (GP), we derive the bounds of the two risk measures and propose AL algorithm for each of the above three problems based on the risk measure bounds. We show the effectiveness of the proposed AL algorithms through theoretical analysis and numerical experiments.

preprint2020arXiv

Multi-fidelity Bayesian Optimization with Max-value Entropy Search and its parallelization

In a standard setting of Bayesian optimization (BO), the objective function evaluation is assumed to be highly expensive. Multi-fidelity Bayesian optimization (MFBO) accelerates BO by incorporating lower fidelity observations available with a lower sampling cost. In this paper, we focus on the information-based approach, which is a popular and empirically successful approach in BO. For MFBO, however, existing information-based methods are plagued by difficulty in estimating the information gain. We propose an approach based on max-value entropy search (MES), which greatly facilitates computations by considering the entropy of the optimal function value instead of the optimal input point. We show that, in our multi-fidelity MES (MF-MES), most of additional computations, compared with usual MES, is reduced to analytical computations. Although an additional numerical integration is necessary for the information across different fidelities, this is only in one dimensional space, which can be performed efficiently and accurately. Further, we also propose parallelization of MF-MES. Since there exist a variety of different sampling costs, queries typically occur asynchronously in MFBO. We show that similar simple computations can be derived for asynchronous parallel MFBO. We demonstrate effectiveness of our approach by using benchmark datasets and a real-world application to materials science data.

preprint2020arXiv

Multi-scale Domain-adversarial Multiple-instance CNN for Cancer Subtype Classification with Unannotated Histopathological Images

We propose a new method for cancer subtype classification from histopathological images, which can automatically detect tumor-specific features in a given whole slide image (WSI). The cancer subtype should be classified by referring to a WSI, i.e., a large-sized image (typically 40,000x40,000 pixels) of an entire pathological tissue slide, which consists of cancer and non-cancer portions. One difficulty arises from the high cost associated with annotating tumor regions in WSIs. Furthermore, both global and local image features must be extracted from the WSI by changing the magnifications of the image. In addition, the image features should be stably detected against the differences of staining conditions among the hospitals/specimens. In this paper, we develop a new CNN-based cancer subtype classification method by effectively combining multiple-instance, domain adversarial, and multi-scale learning frameworks in order to overcome these practical difficulties. When the proposed method was applied to malignant lymphoma subtype classifications of 196 cases collected from multiple hospitals, the classification performance was significantly better than the standard CNN or other conventional methods, and the accuracy compared favorably with that of standard pathologists.

preprint2020arXiv

Programmable Phase-change Metasurfaces on Waveguides for Multimode Photonic Convolutional Neural Network

Neuromorphic photonics has recently emerged as a promising hardware accelerator, with significant potential speed and energy advantages over digital electronics, for machine learning algorithms such as neural networks of various types. Integrated photonic networks are particularly powerful in performing analog computing of matrix-vector multiplication (MVM) as they afford unparalleled speed and bandwidth density for data transmission. Incorporating nonvolatile phase-change materials in integrated photonic devices enables indispensable programming and in-memory computing capabilities for on-chip optical computing. Here, we demonstrate a multimode photonic computing core consisting of an array of programable mode converters based on metasurface made of phase-change materials. The programmable converters utilize the refractive index change of the phase-change material Ge-Sb-Te during phase transition to control the waveguide spatial modes with a very high precision of up 64 levels in modal contrast. This contrast is used to represent the matrix elements, with 6-bit resolution and both positive and negative values, to perform MVM computation in neural network algorithms. We demonstrate an optical convolutional neural network that can perform image processing and classification tasks with high accuracy. With a broad operation bandwidth and a compact device footprint, the demonstrated multimode photonic core is very promising toward a large-scale photonic processor for high-throughput optical neural networks.

preprint2019arXiv

Microwave Meissner Screening of Proximity coupled Topological Insulator / Superconductor Bilayers

The proximity coupled topological insulator / superconductor (TI/SC) bilayer system is a representative system to realize topological superconductivity. In order to better understand this unique state and design devices from the TI/SC bilayer, a comprehensive understanding of the microscopic properties of the bilayer is required. In this work, a microwave Meissner screening study, which exploits a high-precision microwave resonator technique, is conducted on the SmB6/YB6 thin film bilayers as an example TI/SC system. The study reveals spatially dependent electrodynamic screening response of the TI/SC system that is not accessible to other techniques, from which the corresponding microscopic properties of a TI/SC bilayer can be obtained. The TI thickness dependence of the effective penetration depth suggests the existence of a bulk insulating region in the TI layer. The spatially dependent electrodynamic screening model analysis provides an estimate for the characteristic lengths of the TI/SC bilayer: normal penetration depth, normal coherence length, and the thickness of the surface states. We also discuss implications of these characteristic lengths on the design of a vortex Majorana device such as the radius of the vortex core, the energy splitting due to intervortex tunneling, and the minimum thickness required for a device.

preprint2012arXiv

Probing the Order Parameter of Superconducting LiFeAs using Pb/LiFeAs and Au/LiFeAs Point-Contact Spectroscopy

We have fabricated c-axis point contact junctions between high-quality LiFeAs single crystals and Pb or Au tips in order to study the nature of the superconducting order parameter of LiFeAs, one of the few stoichiometric iron-based superconductors. The observation of the Josephson current in c-axis junctions with a conventional s-wave superconductor as the counterelectrode indicates that the pairing symmetry in LiFeAs is not pure d-wave or pure spin-triplet p-wave. A superconducting gap is clearly observed in point contact Andreev reflection measurements performed on both Pb/LiFeAs and Au/LiFeAs junctions. The conductance spectra can be well described by the Blonder-Tinkham-Klapwijk model with a lifetime broadening term, resulting in a gap value of \approx 1.6 meV (2Δ/kBTC \approx 2.2).

preprint2011arXiv

Suboptimal Solution Path Algorithm for Support Vector Machine

We consider a suboptimal solution path algorithm for the Support Vector Machine. The solution path algorithm is an effective tool for solving a sequence of a parametrized optimization problems in machine learning. The path of the solutions provided by this algorithm are very accurate and they satisfy the optimality conditions more strictly than other SVM optimization algorithms. In many machine learning application, however, this strict optimality is often unnecessary, and it adversely affects the computational efficiency. Our algorithm can generate the path of suboptimal solutions within an arbitrary user-specified tolerance level. It allows us to control the trade-off between the accuracy of the solution and the computational cost. Moreover, We also show that our suboptimal solutions can be interpreted as the solution of a \emph{perturbed optimization problem} from the original one. We provide some theoretical analyses of our algorithm based on this novel interpretation. The experimental results also demonstrate the effectiveness of our algorithm.

preprint2010arXiv

Active microcantilevers based on piezoresistive ferromagnetic thin films

We report the piezoresisitivity in magnetic thin films of FeGa and their use for fabricating self transducing microcantilevers. The actuation occurs as a consequence of both the ferromagnetic and magnetostrictive property of FeGa thin films, while the deflection readout is achieved by exploiting the piezoresisitivity of these films. This self-sensing, self-actuating micromechanical system involves a very simple bilayer structure, which eliminates the need for the more complex piezoelectric stack that is commonly used in active cantilevers. Thus, it potentially opens opportunities for remotely actuated, cantilever-based sensors.

preprint2010arXiv

Evidence of a universal and isotropic 2Δ/kBTC ratio in 122-type iron pnictide superconductors over a wide doping range

We have systematically investigated the doping and the directional dependence of the gap structure in the 122-type iron pnictide superconductors by point contact Andreev reflection spectroscopy. The studies were performed on single crystals of Ba1-xKxFe2As2 (x = 0.29, 0.49, and 0.77) and SrFe1.74Co0.26As2 with a sharp tip of Pb or Au pressed along the c-axis or the ab-plane direction. The conductance spectra obtained on highly transparent contacts clearly show evidence of a robust superconducting gap. The normalized curves can be well described by the Blonder-Tinkham-Klapwijk model with a lifetime broadening. The determined gap value scales very well with the transition temperature, giving the 2Δ/kBTC value of ~ 3.1. The results suggest the presence of a universal coupling behavior in this class of iron pnictides over a broad doping range and independent of the sign of the doping. Moreover, conductance spectra obtained on c-axis junctions and ab-plane junctions indicate that the observed gap is isotropic in these superconductors.

preprint2010arXiv

Multi-parametric Solution-path Algorithm for Instance-weighted Support Vector Machines

An instance-weighted variant of the support vector machine (SVM) has attracted considerable attention recently since they are useful in various machine learning tasks such as non-stationary data analysis, heteroscedastic data modeling, transfer learning, learning to rank, and transduction. An important challenge in these scenarios is to overcome the computational bottleneck---instance weights often change dynamically or adaptively, and thus the weighted SVM solutions must be repeatedly computed. In this paper, we develop an algorithm that can efficiently and exactly update the weighted SVM solutions for arbitrary change of instance weights. Technically, this contribution can be regarded as an extension of the conventional solution-path algorithm for a single regularization parameter to multiple instance-weight parameters. However, this extension gives rise to a significant problem that breakpoints (at which the solution path turns) have to be identified in high-dimensional space. To facilitate this, we introduce a parametric representation of instance weights. We also provide a geometric interpretation in weight space using a notion of critical region: a polyhedron in which the current affine solution remains to be optimal. Then we find breakpoints at intersections of the solution path and boundaries of polyhedrons. Through extensive experiments on various practical applications, we demonstrate the usefulness of the proposed algorithm.