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Machine learning of microstructure–property relationships in materials with robust features from foundational vision transformers

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arXiv 2025年

作者： Whitman, Sheila E. Latypov, Marat I. Graduate Interdisciplinary Program in Applied Mathematics University of Arizona TucsonAZ85721 United States Department of Materials Science and Engineering University of Arizona TucsonAZ85721 United States

Machine learning of microstructure–property relationships from data is an emerging approach in computational materials science. Most existing machine learning efforts focus on the development of task-specific models for each microstructure–property relationship. We propose utilizing pre-trained foundational vision transformers for the extraction of task-agnostic microstructure features and subsequent light-weight machine learning of a microstructure-dependent property. We demonstrate our approach with pre-trained state-of-the-art vision transformers (CLIP, DINOV2, SAM) in two case studies on machine-learning: (i) elastic modulus of two-phase microstructures based on simulations data;and (ii) Vicker’s hardness of Ni-base and Co-base superalloys based on experimental data published in literature. Our results show the potential of foundational vision transformers for robust microstructure representation and efficient machine learning of microstructure–property relationships without the need for expensive task-specific training or fine-tuning of bespoke deep learning models. © 2025, CC BY.

关键词： Elastic moduli

FLUID-STRUCTURE INTERACTION WITH POROUS MEDIA: THE BEAVER-JOSEPH CONDITION IN THE STRONG SENSE

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arXiv 2025年

作者： Binz, Tim Hieber, Matthias Roy, Arnab Princeton University Program in Applied & Computational Mathematics Fine Hall Washington Road PrincetonNJ08544 United States Technische Universität Darmstadt Schloßgartenstraße 7 Darmstadt64289 Germany

This article considers fluid structure interaction describing the motion of a fluid contained in a porous medium. The fluid is modelled by Navier-Stokes equations and the coupling between fluid and the porous medium is described by the classical Beaver-Joseph or the Beaver-Joseph-Saffman interface condition. In contrast to previous work these conditions are investigated for the first time in the strong sense and it is shown that the coupled system admits a unique, global strong solution in critical spaces provided the data are small enough. Furthermore, a Serrin-type blow-up criterium is developed and higher regularity estimates at the interface are established, which say that the solution is even analytic provided the forces are so. Copyright © 2025, The Authors. All rights reserved.

关键词： Navier Stokes equations

Accurate Formula for the Effective Conductivity of Highly Clustered Two-Phase Materials

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arXiv 2025年

作者： Skolnick, Murray Torquato, Salvatore Department of Chemistry Princeton University PrincetonNJ08544 United States Department of Chemistry Department of Physics Princeton Materials Institute and Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

Two-phase heterogeneous materials arising in a variety of natural and synthetic situations exhibit a wide-variety of microstructures and thus display a broad-spectrum effective physical properties. Given that such properties of disordered materials generally depend on an infinite-set of microstructural correlation functions that are typically unobtainable, in practice, one must consider rigorous bounds and approximations on the effective properties that depend on a limited set of nontrivial microstructural information. Torquato derived [Random Heterogeneous Materials, Microstructure and Macroscopic Properties (2002)] such an approximation for the effective thermal/electrical conductivity of two-phase microstructures that perturb about those that realize the well-known self-consistent formula;a key feature of such microstructures being phase-inversion symmetry which can be observed in certain cellular, bicontinuous, and porous materials. Here, we show via extensive numerical simulations that this virtually unexamined approximation, which depends on up to three-point correlations, predicts accurately the effective conductivities of various two- and three-dimensional two-phase microstructures across phase volume fractions in which both phases can form large and well-connected clusters;including certain phase-inversion symmetric microstructures as well as phase-inversion asymmetric dispersions of certain fully penetrable particles. We also highlight the accurate sensitivity of this approximation to phase-connectedness properties by showing that it predicts percolation thresholds that are in good quantitative and/or qualitative agreement with known thresholds for the models considered here. Finally, we discuss how this formula can be used to design materials with desirable effective conductivity properties and thus aid in materials by design. © 2025, CC BY-SA.

关键词： Porous materials

Synergetic effects of multiple junction and surface hydroxyl in Cu/CuO/Cu2O/TiO2 heterostructures towards highly efficient photocatalysts for hydrogen generation

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Materials Science for Energy Technologies 2025年 8卷 131-142页

作者： Subagyo, Riki Anindika, Garcelina Rizky Aufkani, Afif Akmal Zhang, Lei Ardhyananta, Hosta Burhan, R.Y. Perry Nugraheni, Zjahra Vianita Akhlus, Syafsir Bahruji, Hasliza Prasetyoko, Didik Wellia, Diana Vanda Ivansyah, Atthar Luqman Arramel Kusumawati, Yuly Department of Chemistry Faculty of Science and Analytic Data Institut Teknologi Sepuluh Nopember Surabaya60111 Indonesia Center of Excellence Applied Physics and Chemistry Nano Center Indonesia Jl PUSPIPTEK South Tangerang Banten15314 Indonesia Department of Physics National University of Singapore Singapore117551 Singapore Department of Materials and Metallurgical Engineering Faculty of Industrial Technology and Systems Engineering Institut Teknologi Sepuluh Nopember Surabaya60111 Indonesia Centre of Advanced Material and Energy Science Universiti Brunei Darussalam Jalan Tungku Link BE 1410 Brunei Department of Chemistry Faculty of Mathematics and Natural Sciences Universitas Andalas Padang25163 Indonesia Master Program in Computational Science Faculty of Mathematics and Natural Science Institut Teknologi Bandung Jalan Ganesha No. 10 Bandung40132 Indonesia Instrumentation and Computational Physics Research Group Department of Physics Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jalan Ganesha No.10 West Java Bandung40132 Indonesia

The implementation of titanium dioxide (TiO2) as a photocatalyst material in hydrogen (H2) evolution reaction (HER) has embarked renewed interest in the past decade. Rapid electron-hole pairs recombination and wide band gap of a photo-sensitive material of TiO2 are detrimental toward the targeted catalytical reaction. In this study, we present the rational design, fabrication, photocatalytic performance of TiO2-Cu/CuO/Cu2O heterostructures (CuTi) using viable chemical reduction method. The Z-scheme and S-scheme are succesfully generated across the TiO2/CuO/Cu2O interfaces, while the Schottky junction arises on the Cu perimeters. This is evidenced from the blue shifted about 0.3 eV of Cu 2p core level determined by using X-ray photoemission spectroscopy (XPS), in combination with the formation of inverse V-shape of the Mott-Schottky plots. In addition, we find that Cu/CuO/Cu2O facilitates photon absorption range up to the visible region. The multiple heterojunction and the large number of OHsurface enhanced charge carrier transfer are associated to the suppression of photoluminescence (PL) intensity, high surface hydroxyl (OHsurface) density in CuTi probed by XPS, and fast electron transfer based on the electrochemical measurements. The presence of OHsurface inhibits the recombination of electron. A significant H2 photogeneration rate enhancement is achieved when an optimized 5 wt% Cu/CuO/Cu2O concentration is used on TiO2 to achieve 7,157.19 μmol·g−1 (1,789.30 μmol·g−1·h−1). Based on this finding, zero emission energy innitiative could be materialized under multiple heterojunctions in photocatalytic process is beneficial for enhancing the H2 production. © 2025 The Authors

关键词： Titanium dioxide

Lung Cancer Diagnosis Based on Object Detection Technology 14th

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Lung Cancer Diagnosis Based on Object Detection Technology

14th International Conference on Frontier Computing, FC 2024

作者： Xu, Jia-Lang Wang, Pei-Yun Huang, Tzu-Hsuan Hsu, Ying-Lin Huang, Kuo-Yang Chen, Mu-Yen Artificial Intelligence Development Center Changhua Christian Hospital Changhua Taiwan Doctoral Program in Data Science and Industrial Analytics National Chung Hsing University Taichung Taiwan Department of Applied Mathematics and Institute of Statistics National Chung Hsing University Taichung Taiwan Division of Chest Medicine Department of Internal Medicine Changhua Christian Hospital Changhua Taiwan Department of Engineering Science National Cheng Kung University Tainan Taiwan

ISBN: (纸本)9789819623945

With the rise of artificial intelligence, many people nowadays use artificial intelligence to help solve some problems in life, and the medical field is also with the rise of artificial intelligence, many people are slowly applying artificial intelligence to medical images to assist in decision-making, this study proposes a Yolov8 algorithm for object tracking of CT images of lung cancer, which can quickly tell the doctor where the cancer is and what the type of cancer is. The results of this study show that the Box_Loss, Cls_Loss, and Dfl_loss of the Yolov8 algorithm in detecting the location of lung cancer are 1.3689, 0.4552, and 1.5569 in the validation data, respectively, and thus this study suggests that this method can help physicians know the location of the tumor and what kind of tumor it belongs to. Therefore, this study suggests that this method can help physicians know the location of the tumor and the type of tumor. © The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. 2025.

关键词： Lung cancer

Inferring System and Optimal Control Parameters of Closed-Loop Systems from Partial Observations

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arXiv 2025年

作者： Geadah, Victor Arbelaiz, Juncal Ritz, Harrison Daw, Nathaniel D. Cohen, Jonathan D. Pillow, Jonathan W. Program in Applied and Computational Mathematics Princeton University PrincetonNJ United States Department of Mechanical and Aerospace Engineering Princeton University PrincetonNJ United States Princeton Neuroscience Institute Princeton University PrincetonNJ United States

We consider the joint problem of system identification and inverse optimal control for discrete-time stochastic Linear Quadratic Regulators. We analyze finite and infinite time horizons in a partially observed setting, where the state is observed noisily. To recover closed-loop system parameters, we develop inference methods based on probabilistic state-space model (SSM) techniques. First, we show that the system parameters exhibit non-identifiability in the infinite-horizon from closed-loop measurements, and we provide exact and numerical methods to disentangle the parameters. Second, to improve parameter identifiability, we show that we can further enhance recovery by either (1) incorporating additional partial measurements of the control signals or (2) moving to the finite-horizon setting. We further illustrate the performance of our methodology through numerical examples. © 2025, CC BY.

关键词： Stochastic systems

Unbiased Parameter Estimation for Bayesian Inverse Problems

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arXiv 2025年

作者： Chada, Neil K. Jasra, Ajay Maama, Mohamed Tempone, Raul Department of Mathematics City University of Hong Kong China School of Data Science The Chinese University of Hong Kong Shenzhen CN Shenzhen China Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia

In this paper we consider the estimation of unknown parameters in Bayesian inverse problems. In most cases of practical interest, there are several barriers to performing such estimation, This includes a numerical approximation of a solution of a differential equation and, even if exact solutions are available, an analytical intractability of the marginal likelihood and its associated gradient, which is used for parameter estimation. The focus of this article is to deliver unbiased estimates of the unknown parameters, that is, stochastic estimators that, in expectation, are equal to the maximizer of the marginal likelihood, and possess no numerical approximation error. Based upon the ideas of [4] we develop a new approach for unbiased parameter estimation for Bayesian inverse problems. We prove unbiasedness and establish numerically that the associated estimation procedure is faster than the current state-of-the-art methodology for this problem. We demonstrate the performance of our methodology on a range of problems which include a PDE and ODE. Copyright © 2025, The Authors. All rights reserved.

关键词： Markov processes

An Algorithm for Illuminating n Nonoverlapping Circular Discs’ Boundaries on the Plane with Application to Tree Stem Illumination Problem

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arXiv 2025年

作者： Sukkasem, Phapaengmuang Chaidee, Supanut Khokthong, Watit Program in Applied Mathematics Department of Mathematics Faculty of Science Chiang Mai University Chiang Mai50200 Thailand Department of Mathematics Faculty of Science Chiang Mai University Thailand Forest Restoration Research Unit Department of Biology Faculty of Science Chiang Mai University Chiang Mai50200 Thailand Environmental Science Research Centre Faculty of Science Chiang Mai University Chiang Mai50200 Thailand

Given a set of n nonoverlapping circular discs on a plane, we aim to determine possible positions of points (referred to as cameras) that could fully illuminate all the circular discs’ boundaries. This work presents a geometric approach for determining feasible camera positions that would provide total illumination of all circular discs. The Laguerre Delaunay triangulation, coupled with the intersection of slabs formed by the boundaries of circular discs, is employed to form the region that satisfies the given conditions. The experiment is conducted using a set of randomly positioned circular discs on a plane. This study has the potential to address the issue of illumination in forests by utilizing a LiDAR camera to determine the possible number and placement of cameras that can effectively illuminate trees within a forest. © 2025, CC BY.

关键词： Laser recording

Following marginal stability manifolds in quasilinear dynamical reductions of multiscale flows in two space dimensions

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Physical Review E 2025年第2期111卷 025105-025105页

作者： Alessia Ferraro Gregory P. Chini T. M. Schneider Emergent Complexity in Physical Systems Laboratory (ECPS) École Polytechnique Fédérale de Lausanne CH-1015 Lausanne Switzerland Nordita Royal Institute of Technology and Stockholm University Stockholm 106 91 Sweden Department of Mechanical Engineering and Program in Integrated Applied Mathematics University of New Hampshire Durham New Hampshire 03824 USA

We derive a two-dimensional (2D) extension of a recently developed formalism for slow-fast quasilinear (QL) systems subject to fast instabilities. The emergent dynamics of these systems is characterized by a slow evolution of (suitably defined) mean fields coupled to marginally stable, fast fluctuation fields. By exploiting this scale separation, an efficient hybrid fast-eigenvalue/slow-initial-value solution algorithm can be developed in which the amplitude of the fast fluctuations is slaved to the slowly evolving mean fields to ensure marginal stability—and temporal scale separation—is maintained. For 2D systems, the fluctuation eigenfunctions are labeled by their Fourier wave numbers characterizing spatial variability in that extended spatial direction, and the marginal mode(s) must coincide with the fastest-growing mode(s) over all admissible Fourier wave numbers. Here we derive an ordinary differential equation governing the slow evolution of the wave number of the fastest-growing fluctuation mode that simultaneously must be slaved to the mean dynamics to ensure the mode has zero growth rate. We illustrate the procedure in the context of a 2D model partial differential equation that shares certain attributes with the equations governing strongly stratified shear flows and other strongly constrained forms of geophysical turbulence in extreme parameter regimes. The slaved evolution follows one or more marginal stability manifolds, which constitute select state-space structures that are not invariant under the full flow dynamics yet capture quasicoherent structures in physical space in a manner analogous to invariant solutions identified in, e.g., transitionally turbulent shear flows. Accordingly, we propose that marginal stability manifolds are central organizing structures in a dynamical systems description of certain classes of multiscale flows in which scale separation justifies a QL approximation of the dynamics.

关键词： Shear flow