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This manuscript proposes an optimization framework to find the tailor-made functionally graded material (FGM) profiles for thermoelastic applications. This optimization framework consists of (1) a random profile generation scheme, (2) deep…

Computational Engineering, Finance, and Science · Computer Science 2024-08-27 Piyush Agrawal , Ihina Mahajan , Shivam Choubey , Manish Agrawal

High throughput experimentation tools, machine learning (ML) methods, and open material databases are radically changing the way new materials are discovered. From the experimentally driven approach in the past, we are moving quickly…

Materials Science · Physics 2025-08-06 Albertus Denny Handoko , Riko I Made

Designing novel materials that possess desired properties is a central need across many manufacturing industries. Driven by that industrial need, a variety of algorithms and tools have been developed that combine AI (machine learning and…

Computational Engineering, Finance, and Science · Computer Science 2020-01-27 Seiji Takeda , Toshiyuki Hama , Hsiang-Han Hsu , Toshiyuki Yamane , Koji Masuda , Victoria A. Piunova , Dmitry Zubarev , Jed Pitera , Daniel P. Sanders , Daiju Nakano

We introduce an end-to-end computational framework that allows for hyperparameter optimization using the DeepHyper library, accelerated model training, and interpretable AI inference. The framework is based on state-of-the-art AI models…

Materials Science · Physics 2023-08-16 Hyun Park , Ruijie Zhu , E. A. Huerta , Santanu Chaudhuri , Emad Tajkhorshid , Donny Cooper

Fast and accurate prediction of optimal crystal structure, topology, and microstructures is important for accelerating the design and discovery of new materials. A challenge lies in the exorbitantly large structural and compositional space…

Switching between different levels of resolution is essential for multiscale modeling, but restoring details at higher resolution remains challenging. In our previous study we have introduced deepBackmap: a deep neural-network-based…

Chemical Physics · Physics 2024-06-12 Marc Stieffenhofer , Tristan Bereau , Michael Wand

In this study, we propose a novel microstructure-sensitive Bayesian optimization (BO) framework designed to enhance the efficiency of materials discovery by explicitly incorporating microstructural information. Traditional materials design…

Materials Science · Physics 2025-02-07 Danial Khatamsaz , Vahid Attari , Raymundo Arroyave

In this study, we develop a conditional diffusion model that proposes the optimal process parameters and predicts the microstructure for the desired mechanical properties. In materials development, it is costly to try many samples with…

Computational Engineering, Finance, and Science · Computer Science 2025-10-27 Arisa Ikeda , Ryo Higuchi , Tomohiro Yokozeki , Katsuhiro Endo , Yuta Kojima , Misato Suzuki , Mayu Muramatsu

The mechanical properties of metallic nanostructures are governed not only by topology but also by crystal symmetry and face-specific surface physics, which are typically absent from continuum topology optimization. We develop an…

Applied Physics · Physics 2026-04-07 Chun-Teh Chen , Denvid Lau

The design of specified nonlinear mechanical responses into a structure or material is a highly sought after capability, which would have a significant impact in areas such as wave tailoring in metamaterials, impact mitigation, soft…

Materials Science · Physics 2023-12-01 Brianna MacNider , Ian Frankel , Kai Qian , Alan Pozos , Aketzali Santos , H. Alicia Kim , Nicholas Boechler

We present a computational framework for efficient optimization-based "inverse design" of large-area "metasurfaces" (subwavelength-patterned surfaces) for applications such as multi-wavelength and multi-angle optimizations, and…

The microstructure of material strongly influences its mechanical properties and the microstructure itself is influenced by the processing conditions. Thus, establishing a Process-Structure-Property relationship is a crucial task in…

Materials Science · Physics 2021-07-21 Mohammad Safiuddin , CH Likith Reddy , Ganesh Vasantada , CHJNS Harsha , Srinu Gangolu

We introduce a learning-based framework to optimize tensor programs for deep learning workloads. Efficient implementations of tensor operators, such as matrix multiplication and high dimensional convolution, are key enablers of effective…

Machine Learning · Computer Science 2019-01-10 Tianqi Chen , Lianmin Zheng , Eddie Yan , Ziheng Jiang , Thierry Moreau , Luis Ceze , Carlos Guestrin , Arvind Krishnamurthy

Relying on either deep models or physical models are two mainstream approaches for solving inverse sample reconstruction problems in programmable illumination computational microscopy. Solutions based on physical models possess strong…

Image and Video Processing · Electrical Eng. & Systems 2024-03-21 Ruiqing Sun , Delong Yang , Shaohui Zhang , Qun Hao

Mechanical product engineering often must comply with manufacturing or geometric constraints related to the shaping process. Mechanical design hence should rely on robust and fast tools to explore complex shapes, typically for design for…

Computational Engineering, Finance, and Science · Computer Science 2020-10-23 Waad Almasri , Dimitri Bettebghor , Fakhreddine Ababsa , Florence Danglade

This study presents a methodology to treat performance-based seismic design as an inverse engineering problem, where design parameters are directly derived to achieve specific performance objectives. By implementing explainable machine…

Machine Learning · Computer Science 2025-08-04 Mohsen Zaker Esteghamati

Layout designs are encountered in a variety of fields. For problems with many design degrees of freedom, efficiency of design methods becomes a major concern. In recent years, machine learning methods such as artificial neural networks have…

Machine Learning · Computer Science 2021-02-01 Chao Qian , Renkai Tan , Wenjing Ye

Large kernel convolutions offer a scalable alternative to vision transformers for high-resolution 3D volumetric analysis, yet naively increasing kernel size often leads to optimization instability. Motivated by the spatial bias inherent in…

Computer Vision and Pattern Recognition · Computer Science 2026-02-02 Ho Hin Lee , Quan Liu , Shunxing Bao , Yuankai Huo , Bennett A. Landman

A key problem in computational material science deals with understanding the effect of material distribution (i.e., microstructure) on material performance. The challenge is to synthesize microstructures, given a finite number of…

Inverse optimization seeks to recover unknown objective parameters from observed decisions, yet fundamental questions about when recovery is possible have received limited formal treatment. This paper develops a comprehensive theoretical…

Optimization and Control · Mathematics 2026-03-19 Farzin Ahmadi , Fardin Ganjkhanloo , Kimia Ghobadi
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