arXiv subjects

Ichiro Takeuchi

Publications and source records attributed to Ichiro Takeuchi.

At least 73 records · Page 4Linked to original sources

arXiv2024

Posterior Sampling-Based Bayesian Optimization with Tighter Bayesian Regret Bounds

Among various acquisition functions (AFs) in Bayesian optimization (BO), Gaussian process upper confidence bound (GP-UCB) and Thompson sampling (TS) are well-known options with established theoretical properties regarding Bayesian cumulative regret (BCR). Recently, it has been shown that a randomized variant of GP-UCB achieves a tighter BCR bound compared with GP-UCB, which we call the tighter BCR bound for brevity. Inspired by this study, this paper first shows that TS achieves the tighter BCR bound. On the other hand, GP-UCB and TS often practically suffer from manual hyperparameter tuning and over-exploration issues, respectively. Therefore, we analyze yet another AF called a probability of improvement from the maximum of a sample path (PIMS). We show that PIMS achieves the tighter BCR bound and avoids the hyperparameter tuning, unlike GP-UCB. Furthermore, we demonstrate a wide range of experiments, focusing on the effectiveness of PIMS that mitigates the practical issues of GP-UCB and TS.

cs.LG↗

arXiv2024

Statistical Test for Anomaly Detections by Variational Auto-Encoders

In this study, we consider the reliability assessment of anomaly detection (AD) using Variational Autoencoder (VAE). Over the last decade, VAE-based AD has been actively studied in various perspective, from method development to applied research. However, when the results of ADs are used in high-stakes decision-making, such as in medical diagnosis, it is necessary to ensure the reliability of the detected anomalies. In this study, we propose the VAE-AD Test as a method for quantifying the statistical reliability of VAE-based AD within the framework of statistical testing. Using the VAE-AD Test, the reliability of the anomaly regions detected by a VAE can be quantified in the form of p-values. This means that if an anomaly is declared when the p-value is below a certain threshold, it is possible to control the probability of false detection to a desired level. Since the VAE-AD Test is constructed based on a new statistical inference framework called selective inference, its validity is theoretically guaranteed in finite samples. To demonstrate the validity and effectiveness of the proposed VAE-AD Test, numerical experiments on artificial data and applications to brain image analysis are conducted.

stat.ML↗

arXiv2024

Evolution of ferroelectric properties in SmxBi1-xFeO3 via automated Piezoresponse Force Microscopy across combinatorial spread libraries

Combinatorial spread libraries offer a unique approach to explore evolution of materials properties over the broad concentration, temperature, and growth parameter spaces. However, the traditional limitation of this approach is the requirement for the read-out of functional properties across the library. Here we demonstrate the application of automated Piezoresponse Force Microscopy (PFM) for the exploration of the physics in the SmxBi1-xFeO3 system with the ferroelectric-antiferroelectric morphotropic phase boundary. This approach relies on the synergy of the quantitative nature of PFM and the implementation of automated experiments that allows PFM-based gird sampling over macroscopic samples. The concentration dependence of pertinent ferroelectric parameters has been determined and used to develop the mathematical framework based on Ginzburg-Landau theory describing the evolution of these properties across the concentration space. We pose that combination of automated scanning probe microscope and combinatorial spread library approach will emerge as an efficient research paradigm to close the characterization gap in the high-throughput materials discovery. We make the data sets open to the community and hope that will stimulate other efforts to interpret and understand the physics of these systems.

cond-mat.mtrl-sci↗

arXiv2024

Latent Space Bayesian Optimization with Latent Data Augmentation for Enhanced Exploration

Latent Space Bayesian Optimization (LSBO) combines generative models, typically Variational Autoencoders (VAE), with Bayesian Optimization (BO) to generate de-novo objects of interest. However, LSBO faces challenges due to the mismatch between the objectives of BO and VAE, resulting in poor exploration capabilities. In this paper, we propose novel contributions to enhance LSBO efficiency and overcome this challenge. We first introduce the concept of latent consistency/inconsistency as a crucial problem in LSBO, arising from the VAE-BO mismatch. To address this, we propose the Latent Consistent Aware-Acquisition Function (LCA-AF) that leverages consistent points in LSBO. Additionally, we present LCA-VAE, a novel VAE method that creates a latent space with increased consistent points through data augmentation in latent space and penalization of latent inconsistencies. Combining LCA-VAE and LCA-AF, we develop LCA-LSBO. Our approach achieves high sample-efficiency and effective exploration, emphasizing the significance of addressing latent consistency through the novel incorporation of data augmentation in latent space within LCA-VAE in LSBO. We showcase the performance of our proposal via de-novo image generation and de-novo chemical design tasks.

cs.LG↗

arXiv2024

Distributionally Robust Safe Screening

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.

stat.ML↗

arXiv2024

JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods

Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with both perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC) and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data-points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard

cond-mat.mtrl-sci↗

arXiv2024

Co-orchestration of Multiple Instruments to Uncover Structure-Property Relationships in Combinatorial Libraries

The rapid growth of automated and autonomous instrumentations brings forth an opportunity for the co-orchestration of multimodal tools, equipped with multiple sequential detection methods, or several characterization tools to explore identical samples. This can be exemplified by the combinatorial libraries that can be explored in multiple locations by multiple tools simultaneously, or downstream characterization in automated synthesis systems. In the co-orchestration approaches, information gained in one modality should accelerate the discovery of other modalities. Correspondingly, the orchestrating agent should select the measurement modality based on the anticipated knowledge gain and measurement cost. Here, we propose and implement a co-orchestration approach for conducting measurements with complex observables such as spectra or images. The method relies on combining dimensionality reduction by variational autoencoders with representation learning for control over the latent space structure, and integrated into iterative workflow via multi-task Gaussian Processes (GP). This approach further allows for the native incorporation of the system's physics via a probabilistic model as a mean function of the GP. We illustrated this method for different modalities of piezoresponse force microscopy and micro-Raman on combinatorial $Sm-BiFeO_3$ library. However, the proposed framework is general and can be extended to multiple measurement modalities and arbitrary dimensionality of measured signals. The analysis code that supports the funding is publicly available at https://github.com/Slautin/2024_Co-orchestration.

cond-mat.mtrl-sci↗

arXiv2024

A case study of multi-modal, multi-institutional data management for the combinatorial materials science community

Although the convergence of high-performance computing, automation, and machine learning has significantly altered the materials design timeline, transformative advances in functional materials and acceleration of their design will require addressing the deficiencies that currently exist in materials informatics, particularly a lack of standardized experimental data management. The challenges associated with experimental data management are especially true for combinatorial materials science, where advancements in automation of experimental workflows have produced datasets that are often too large and too complex for human reasoning. The data management challenge is further compounded by the multi-modal and multi-institutional nature of these datasets, as they tend to be distributed across multiple institutions and can vary substantially in format, size, and content. To adequately map a materials design space from such datasets, an ideal materials data infrastructure would contain data and metadata describing i) synthesis and processing conditions, ii) characterization results, and iii) property and performance measurements. Here, we present a case study for the low-barrier development of such a dashboard that enables standardized organization, analysis, and visualization of a large data lake consisting of combinatorial datasets of synthesis and processing conditions, X-ray diffraction patterns, and materials property measurements generated at several different institutions. While this dashboard was developed specifically for data-driven thermoelectric materials discovery, we envision the adaptation of this prototype to other materials applications, and, more ambitiously, future integration into an all-encompassing materials data management infrastructure.

cond-mat.mtrl-sci↗

arXiv2024

Statistical Test for Attention Map in Vision Transformer

The Vision Transformer (ViT) demonstrates exceptional performance in various computer vision tasks. Attention is crucial for ViT to capture complex wide-ranging relationships among image patches, allowing the model to weigh the importance of image patches and aiding our understanding of the decision-making process. However, when utilizing the attention of ViT as evidence in high-stakes decision-making tasks such as medical diagnostics, a challenge arises due to the potential of attention mechanisms erroneously focusing on irrelevant regions. In this study, we propose a statistical test for ViT's attentions, enabling us to use the attentions as reliable quantitative evidence indicators for ViT's decision-making with a rigorously controlled error rate. Using the framework called selective inference, we quantify the statistical significance of attentions in the form of p-values, which enables the theoretically grounded quantification of the false positive detection probability of attentions. We demonstrate the validity and the effectiveness of the proposed method through numerical experiments and applications to brain image diagnoses.

stat.ML↗

arXiv2023

Bounded P-values in Parametric Programming-based Selective Inference

Selective inference (SI) has been actively studied as a promising framework for statistical hypothesis testing for data-driven hypotheses. The basic idea of SI is to make inferences conditional on an event that a hypothesis is selected. In order to perform SI, this event must be characterized in a traceable form. When selection event is too difficult to characterize, additional conditions are introduced for tractability. This additional conditions often causes the loss of power, and this issue is referred to as over-conditioning in [Fithian et al., 2014]. Parametric programming-based SI (PP-based SI) has been proposed as one way to address the over-conditioning issue. The main problem of PP-based SI is its high computational cost due to the need to exhaustively explore the data space. In this study, we introduce a procedure to reduce the computational cost while guaranteeing the desired precision, by proposing a method to compute the lower and upper bounds of p-values. We also proposed three types of search strategies that efficiently improve these bounds. We demonstrate the effectiveness of the proposed method in hypothesis testing problems for feature selection in linear models and attention region identification in deep neural networks.

stat.ML↗

arXiv2023

Freeform Direct-write and Rewritable Photonic Integrated Circuits in Phase-Change Thin Films

Photonic integrated circuits (PICs) with rapid prototyping and reprogramming capabilities promise revolutionary impacts on a plethora of photonic technologies. Here, we report direct-write and rewritable photonic circuits on a low-loss phase change material (PCM) thin film. Complete end-to-end PICs are directly laser written in one step without additional fabrication processes, and any part of the circuit can be erased and rewritten, facilitating rapid design modification. We demonstrate the versatility of this technique for diverse applications, including an optical interconnect fabric for reconfigurable networking, a photonic crossbar array for optical computing, and a tunable optical filter for optical signal processing. By combining the programmability of the direct laser writing technique with PCM, our technique unlocks opportunities for programmable photonic networking, computing, and signal processing. Moreover, the rewritable photonic circuits enable rapid prototyping and testing in a convenient and cost-efficient manner, eliminate the need for nanofabrication facilities, and thus promote the proliferation of photonics research and education to a broader community.

physics.optics↗

arXiv2023

Multi-agent statistical discriminative sub-trajectory mining and an application to NBA basketball

Improvements in tracking technology through optical and computer vision systems have enabled a greater understanding of the movement-based behaviour of multiple agents, including in team sports. In this study, a Multi-Agent Statistically Discriminative Sub-Trajectory Mining (MA-Stat-DSM) method is proposed that takes a set of binary-labelled agent trajectory matrices as input and incorporates Hausdorff distance to identify sub-matrices that statistically significantly discriminate between the two groups of labelled trajectory matrices. Utilizing 2015/16 SportVU NBA tracking data, agent trajectory matrices representing attacks consisting of the trajectories of five agents (the ball, shooter, last passer, shooter defender, and last passer defender), were truncated to correspond to the time interval following the receipt of the ball by the last passer, and labelled as effective or ineffective based on a definition of attack effectiveness that we devise in the current study. After identifying appropriate parameters for MA-Stat-DSM by iteratively applying it to all matches involving the two top- and two bottom-placed teams from the 2015/16 NBA season, the method was then applied to selected matches and could identify and visualize the portions of plays, e.g., involving passing, on-, and/or off-the-ball movements, which were most relevant in rendering attacks effective or ineffective.

cs.MA↗

arXiv2023

Selective Inference for Changepoint detection by Recurrent Neural Network

In this study, we investigate the quantification of the statistical reliability of detected change points (CPs) in time series using a Recurrent Neural Network (RNN). Thanks to its flexibility, RNN holds the potential to effectively identify CPs in time series characterized by complex dynamics. However, there is an increased risk of erroneously detecting random noise fluctuations as CPs. The primary goal of this study is to rigorously control the risk of false detections by providing theoretically valid p-values to the CPs detected by RNN. To achieve this, we introduce a novel method based on the framework of Selective Inference (SI). SI enables valid inferences by conditioning on the event of hypothesis selection, thus mitigating selection bias. In this study, we apply SI framework to RNN-based CP detection, where characterizing the complex process of RNN selecting CPs is our main technical challenge. We demonstrate the validity and effectiveness of the proposed method through artificial and real data experiments.

stat.ML↗

arXiv2023

Bounding Box-based Multi-objective Bayesian Optimization of Risk Measures under Input Uncertainty

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.

stat.ML↗

arXiv2023

Multi-Objective Bayesian Optimization with Active Preference Learning

There are a lot of real-world black-box optimization problems that need to optimize multiple criteria simultaneously. However, in a multi-objective optimization (MOO) problem, identifying the whole Pareto front requires the prohibitive search cost, while in many practical scenarios, the decision maker (DM) only needs a specific solution among the set of the Pareto optimal solutions. We propose a Bayesian optimization (BO) approach to identifying the most preferred solution in the MOO with expensive objective functions, in which a Bayesian preference model of the DM is adaptively estimated by an interactive manner based on the two types of supervisions called the pairwise preference and improvement request. To explore the most preferred solution, we define an acquisition function in which the uncertainty both in the objective functions and the DM preference is incorporated. Further, to minimize the interaction cost with the DM, we also propose an active learning strategy for the preference estimation. We empirically demonstrate the effectiveness of our proposed method through the benchmark function optimization and the hyper-parameter optimization problems for machine learning models.

cs.LG↗

arXiv2023

Statistical Inference for the Dynamic Time Warping Distance, with Application to Abnormal Time-Series Detection

We study statistical inference on the similarity/distance between two time-series under uncertain environment by considering a statistical hypothesis test on the distance obtained from Dynamic Time Warping (DTW) algorithm. The sampling distribution of the DTW distance is too difficult to derive because it is obtained based on the solution of the DTW algorithm, which is complicated. To circumvent this difficulty, we propose to employ the conditional selective inference framework, which enables us to derive a valid inference method on the DTW distance. To our knowledge, this is the first method that can provide a valid p-value to quantify the statistical significance of the DTW distance, which is helpful for high-stake decision making such as abnormal time-series detection problems. We evaluate the performance of the proposed inference method on both synthetic and real-world datasets.

stat.ML↗

arXiv2023

CAD-DA: Controllable Anomaly Detection after Domain Adaptation by Statistical Inference

We propose a novel statistical method for testing the results of anomaly detection (AD) under domain adaptation (DA), which we call CAD-DA -- controllable AD under DA. The distinct advantage of the CAD-DA lies in its ability to control the probability of misidentifying anomalies under a pre-specified level $α$ (e.g., 0.05). The challenge within this DA setting is the necessity to account for the influence of DA to ensure the validity of the inference results. Our solution to this challenge leverages the concept of conditional Selective Inference to handle the impact of DA. To our knowledge, this is the first work capable of conducting a valid statistical inference within the context of DA. We evaluate the performance of the CAD-DA method on both synthetic and real-world datasets.

stat.ML↗

arXiv2023

Mixing Histopathology Prototypes into Robust Slide-Level Representations for Cancer Subtyping

Whole-slide image analysis via the means of computational pathology often relies on processing tessellated gigapixel images with only slide-level labels available. Applying multiple instance learning-based methods or transformer models is computationally expensive as, for each image, all instances have to be processed simultaneously. The MLP-Mixer is an under-explored alternative model to common vision transformers, especially for large-scale datasets. Due to the lack of a self-attention mechanism, they have linear computational complexity to the number of input patches but achieve comparable performance on natural image datasets. We propose a combination of feature embedding and clustering to preprocess the full whole-slide image into a reduced prototype representation which can then serve as input to a suitable MLP-Mixer architecture. Our experiments on two public benchmarks and one inhouse malignant lymphoma dataset show comparable performance to current state-of-the-art methods, while achieving lower training costs in terms of computational time and memory load. Code is publicly available at https://github.com/butkej/ProtoMixer.

cs.CV↗