arXiv subjects

Ichiro Takeuchi

Publications and source records attributed to Ichiro Takeuchi.

At least 91 records · Page 5Linked to original sources

arXiv2023

Efficient Model Selection for Predictive Pattern Mining Model by Safe Pattern Pruning

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.

stat.ML↗

arXiv2023

Generalized Low-Rank Update: Model Parameter Bounds for Low-Rank Training Data Modifications

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.

stat.ML↗

arXiv2023

Human-In-the-Loop for Bayesian Autonomous Materials Phase Mapping

Autonomous experimentation (AE) combines machine learning and research hardware automation in a closed loop, guiding subsequent experiments toward user goals. As applied to materials research, AE can accelerate materials exploration, reducing time and cost compared to traditional Edisonian studies. Additionally, integrating knowledge from diverse sources including theory, simulations, literature, and domain experts can boost AE performance. Domain experts may provide unique knowledge addressing tasks that are difficult to automate. Here, we present a set of methods for integrating human input into an autonomous materials exploration campaign for composition-structure phase mapping. The methods are demonstrated on x-ray diffraction data collected from a thin film ternary combinatorial library. At any point during the campaign, the user can choose to provide input by indicating regions-of-interest, likely phase regions, and likely phase boundaries based on their prior knowledge (e.g., knowledge of the phase map of a similar material system), along with quantifying their certainty. The human input is integrated by defining a set of probabilistic priors over the phase map. Algorithm output is a probabilistic distribution over potential phase maps, given the data, model, and human input. We demonstrate a significant improvement in phase mapping performance given appropriate human input.

cond-mat.mtrl-sci↗

arXiv2023

Adaptive Defective Area Identification in Material Surface Using Active Transfer Learning-based Level Set Estimation

In material characterization, identifying defective areas on a material surface is fundamental. The conventional approach involves measuring the relevant physical properties point-by-point at the predetermined mesh grid points on the surface and determining the area at which the property does not reach the desired level. To identify defective areas more efficiently, we propose adaptive mapping methods in which measurement resources are used preferentially to detect the boundaries of defective areas. We interpret this problem as an active-learning (AL) of the level set estimation (LSE) problem. The goal of AL-based LSE is to determine the level set of the physical property function defined on the surface with as small number of measurements as possible. Furthermore, to handle the situations in which materials with similar specifications are repeatedly produced, we introduce a transfer learning approach so that the information of previously produced materials can be effectively utilized. As a proof-of-concept, we applied the proposed methods to the red-zone estimation problem of silicon wafers and demonstrated that we could identify the defective areas with significantly lower measurement costs than those of conventional methods.

cs.LG↗

arXiv2023

Bayesian Optimization for Cascade-type Multi-stage Processes

Complex processes in science and engineering are often formulated as multistage decision-making problems. In this paper, we consider a type of multistage decision-making process called a cascade process. A cascade process is a multistage process in which the output of one stage is used as an input for the subsequent stage. When the cost of each stage is expensive, it is difficult to search for the optimal controllable parameters for each stage exhaustively. To address this problem, we formulate the optimization of the cascade process as an extension of the Bayesian optimization framework and propose two types of acquisition functions based on credible intervals and expected improvement. We investigate the theoretical properties of the proposed acquisition functions and demonstrate their effectiveness through numerical experiments. In addition, we consider an extension called suspension setting in which we are allowed to suspend the cascade process at the middle of the multistage decision-making process that often arises in practical problems. We apply the proposed method in a test problem involving a solar cell simulator, which was the motivation for this study.

stat.ML↗

arXiv2023

Tunable Structural Transmissive Color in Fano-Resonant Optical Coatings Employing Phase-Change Materials

Reversible, nonvolatile, and pronounced refractive index modulation is an unprecedented combination of properties enabled by chalcogenide phase-change materials (PCMs). This combination of properties makes PCMs a fast-growing platform for active, low-energy nanophotonics, including tunability to otherwise passive thin-film optical coatings. Here, we integrate the PCM Sb2Se3 into a novel four-layer thin-film optical coating that exploits photonic Fano resonances to achieve tunable structural colors in both reflection and transmission. We show, contrary to traditional coatings, that Fano-resonant optical coatings (FROCs) allow for achieving transmissive and reflective structures with narrowband peaks at the same resonant wavelength. Moreover, we demonstrate asymmetric optical response in reflection, where Fano resonance and narrow-band filtering are observed depending upon the light incidence side. Finally, we use a multi-objective inverse design via machine learning (ML) to provide a wide range of solution sets with optimized structures while providing information on the performance limitations of the PCM-based FROCs. Adding tunability to the newly introduced Fano-resonant optical coatings opens various applications in spectral and beam splitting, and simultaneous reflective and transmissive displays, diffractive objects, and holograms.

physics.optics↗

arXiv2023

Case-based Similar Image Retrieval for Weakly Annotated Large Histopathological Images of Malignant Lymphoma Using Deep Metric Learning

In the present study, we propose a novel case-based similar image retrieval (SIR) method for hematoxylin and eosin (H&E)-stained histopathological images of malignant lymphoma. When a whole slide image (WSI) is used as an input query, it is desirable to be able to retrieve similar cases by focusing on image patches in pathologically important regions such as tumor cells. To address this problem, we employ attention-based multiple instance learning, which enables us to focus on tumor-specific regions when the similarity between cases is computed. Moreover, we employ contrastive distance metric learning to incorporate immunohistochemical (IHC) staining patterns as useful supervised information for defining appropriate similarity between heterogeneous malignant lymphoma cases. In the experiment with 249 malignant lymphoma patients, we confirmed that the proposed method exhibited higher evaluation measures than the baseline case-based SIR methods. Furthermore, the subjective evaluation by pathologists revealed that our similarity measure using IHC staining patterns is appropriate for representing the similarity of H&E-stained tissue images for malignant lymphoma.

cs.CV↗

arXiv2023

Transformer-based Personalized Attention Mechanism for Medical Images with Clinical Records

In medical image diagnosis, identifying the attention region, i.e., the region of interest for which the diagnosis is made, is an important task. Various methods have been developed to automatically identify target regions from given medical images. However, in actual medical practice, the diagnosis is made based not only on the images but also on a variety of clinical records. This means that pathologists examine medical images with some prior knowledge of the patients and that the attention regions may change depending on the clinical records. In this study, we propose a method called the Personalized Attention Mechanism (PersAM), by which the attention regions in medical images are adaptively changed according to the clinical records. The primary idea of the PersAM method is to encode the relationships between the medical images and clinical records using a variant of Transformer architecture. To demonstrate the effectiveness of the PersAM method, we applied it to a large-scale digital pathology problem of identifying the subtypes of 842 malignant lymphoma patients based on their gigapixel whole slide images and clinical records.

eess.IV↗

arXiv2023

Observation of the superconducting proximity effect from surface states in SmB$_6$/YB$_6$ thin film heterostructures via terahertz spectroscopy

The AC conduction of epitaxially-grown SmB$_6$ thin films and superconducting heterostructures of SmB$_6$/YB$_6$ are investigated via time domain terahertz spectroscopy. A two-channel model of thickness-dependent bulk states and thickness-independent surface states accurately describes the measured conductance of bare SmB$_6$ thin films, demonstrating the presence of surface states in SmB$_6$. While the observed reductions in the simultaneously-measured superconducting gap, transition temperature, and superfluid density of SmB$_6$/YB$_6$ heterostructures relative to bare YB$_6$ indicate the penetration of proximity-induced superconductivity into the SmB$_6$ overlayer; the corresponding SmB$_6$-thickness independence between different heterostructures indicates that the induced superconductivity is predominantly confined to the interface surface state of the SmB$_6$. This study demonstrates the ability of terahertz spectroscopy to probe proximity-induced superconductivity at an interface buried within a heterostructure, and our results show that SmB$_6$ behaves as a predominantly insulating bulk surrounded by conducting surface states in both the normal and induced-superconducting states in both terahertz and DC responses, which is consistent with the topological Kondo insulator picture.

cond-mat.mtrl-sci↗

arXiv2023

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.

stat.ML↗

arXiv2022

Quantifying Statistical Significance of Neural Network-based Image Segmentation by Selective Inference

Although a vast body of literature relates to image segmentation methods that use deep neural networks (DNNs), less attention has been paid to assessing the statistical reliability of segmentation results. In this study, we interpret the segmentation results as hypotheses driven by DNN (called DNN-driven hypotheses) and propose a method by which to quantify the reliability of these hypotheses within a statistical hypothesis testing framework. Specifically, we consider a statistical hypothesis test for the difference between the object and background regions. This problem is challenging, as the difference would be falsely large because of the adaptation of the DNN to the data. To overcome this difficulty, we introduce a conditional selective inference (SI) framework -- a new statistical inference framework for data-driven hypotheses that has recently received considerable attention -- to compute exact (non-asymptotic) valid p-values for the segmentation results. To use the conditional SI framework for DNN-based segmentation, we develop a new SI algorithm based on the homotopy method, which enables us to derive the exact (non-asymptotic) sampling distribution of DNN-driven hypothesis. We conduct experiments on both synthetic and real-world datasets, through which we offer evidence that our proposed method can successfully control the false positive rate, has good performance in terms of computational efficiency, and provides good results when applied to medical image data.

stat.ML↗

arXiv2022

Root-finding Approaches for Computing Conformal Prediction Set

Conformal prediction constructs a confidence set for an unobserved response of a feature vector based on previous identically distributed and exchangeable observations of responses and features. It has a coverage guarantee at any nominal level without additional assumptions on their distribution. Its computation deplorably requires a refitting procedure for all replacement candidates of the target response. In regression settings, this corresponds to an infinite number of model fits. Apart from relatively simple estimators that can be written as pieces of linear function of the response, efficiently computing such sets is difficult, and is still considered as an open problem. We exploit the fact that, \emph{often}, conformal prediction sets are intervals whose boundaries can be efficiently approximated by classical root-finding algorithms. We investigate how this approach can overcome many limitations of formerly used strategies; we discuss its complexity and drawbacks.

stat.ML↗

arXiv2022

A Confidence Machine for Sparse High-Order Interaction Model

In predictive modeling for high-stake decision-making, predictors must be not only accurate but also reliable. Conformal prediction (CP) is a promising approach for obtaining the confidence of prediction results with fewer theoretical assumptions. To obtain the confidence set by so-called full-CP, we need to refit the predictor for all possible values of prediction results, which is only possible for simple predictors. For complex predictors such as random forests (RFs) or neural networks (NNs), split-CP is often employed where the data is split into two parts: one part for fitting and another to compute the confidence set. Unfortunately, because of the reduced sample size, split-CP is inferior to full-CP both in fitting as well as confidence set computation. In this paper, we develop a full-CP of sparse high-order interaction model (SHIM), which is sufficiently flexible as it can take into account high-order interactions among variables. We resolve the computational challenge for full-CP of SHIM by introducing a novel approach called homotopy mining. Through numerical experiments, we demonstrate that SHIM is as accurate as complex predictors such as RF and NN and enjoys the superior statistical power of full-CP.

stat.ML↗

arXiv2022

Unsupervised learning of ferroic variants from atomically resolved STEM images

An approach for the analysis of atomically resolved scanning transmission electron microscopy data with multiple ferroic variants in the presence of imaging non-idealities and chemical variabilities based on a rotationally invariant variational autoencoder (rVAE) is presented. We show that an optimal local descriptor for the analysis is a sub-image centered at specific atomic units, since materials and microscope distortions preclude the use of an ideal lattice as a reference point. The applicability of unsupervised clustering and dimensionality reduction methods is explored and are shown to produce clusters dominated by chemical and microscope effects, with a large number of classes required to establish the presence of rotational variants. Comparatively, the rVAE allows extraction of the angle corresponding to the orientation of ferroic variants explicitly, enabling straightforward identification of the ferroic variants as regions with constant or smoothly changing latent variables and sharp orientational changes. This approach allows further exploration of the chemical variability by separating the rotational degrees of freedom via rVAE and searching for remaining variability in the system. The code used in the manuscript is available at https://github.com/saimani5/ferroelectric_domains_rVAE.

cond-mat.mtrl-sci↗

arXiv2022

A Low-Cost Robot Science Kit for Education with Symbolic Regression for Hypothesis Discovery and Validation

The next generation of physical science involves robot scientists - autonomous physical science systems capable of experimental design, execution, and analysis in a closed loop. Such systems have shown real-world success for scientific exploration and discovery, including the first discovery of a best-in-class material. To build and use these systems, the next generation workforce requires expertise in diverse areas including ML, control systems, measurement science, materials synthesis, decision theory, among others. However, education is lagging. Educators need a low-cost, easy-to-use platform to teach the required skills. Industry can also use such a platform for developing and evaluating autonomous physical science methodologies. We present the next generation in science education, a kit for building a low-cost autonomous scientist. The kit was used during two courses at the University of Maryland to teach undergraduate and graduate students autonomous physical science. We discuss its use in the course and its greater capability to teach the dual tasks of autonomous model exploration, optimization, and determination, with an example of autonomous experimental "discovery" of the Henderson-Hasselbalch equation.

cond-mat.mtrl-sci↗

arXiv2022

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.

cond-mat.mtrl-sci↗

arXiv2022

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.

cond-mat.mtrl-sci↗

arXiv2022

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.

cond-mat.mtrl-sci↗