Frontiers in Materials | Computational Materials Science

Mini Review

Accepted on 15 Aug 2025

Modeling and Design of Micro-structures: Focusing on Functionally Graded Materials and Future Prospects

in Computational Materials Science

Tohru Hirano

Frontiers in Materials

doi 10.3389/fmats.2025.1659727

144 views

Review

Published on 08 Aug 2025

Computational methods and artificial intelligence-based modeling of magnesium alloys: a systematic review of machine learning, deep learning, and data-driven design and optimization approaches

in Computational Materials Science

Hanxuan Wang
Raman Kumar
Ashutosh Pattanaik
Rajender Kumar
Ali Saeed Owayez Khawaf Aljaberi
Mayada Ahmed Abass

Frontiers in Materials

doi 10.3389/fmats.2025.1645227

1,112 views

Original Research

Accepted on 05 Aug 2025

Detection of wood grain defects based on edge prior aggregation

in Computational Materials Science

Weijian Sun
Xu Cheng
Sai Wang
Tuan-Tuan Wang

Frontiers in Materials

doi 10.3389/fmats.2025.1635222

175 views

Original Research

Published on 30 Jul 2025

TiAlNb alloy interatomic potentials: comparing passive and active machine learning techniques with MTP and DeePMD

in Computational Materials Science

Anju Chandran
Archa Santhosh
Claudio Pistidda
Paul Jerabek
Roland C. Aydin
Christian J. Cyron

Frontiers in Materials

doi 10.3389/fmats.2025.1591955

1,164 views

Original Research

Published on 18 Jul 2025

Enhancing phase change thermal energy storage material properties prediction with digital technologies

in Computational Materials Science

Minghao Yu
Jing Liu
Cheng Chen
Mingyue Li

Frontiers in Materials

doi 10.3389/fmats.2025.1616233

1,402 views

Original Research

Published on 02 Jul 2025

Rapid mold optimization based on ultraviolet curing 3D printing technology

in Computational Materials Science

Hanyu Rao
Xinyu Bai
Wen Yan
Jie Liu

Frontiers in Materials

doi 10.3389/fmats.2025.1605771

1,379 views

Original Research

Published on 06 Jun 2025

Digitized material design and performance prediction driven by high-throughput computing

in Computational Materials Science

Hanhui Li
Jiao Yang
Jingxu Yao
Chuanxin Sheng

Frontiers in Materials

doi 10.3389/fmats.2025.1599439

1,621 views

Original Research

Published on 14 Apr 2025

Classification, identification, and quantitative study of defects in aluminum plates using pulsed alternating current field measurement combined with principal component analysis

in Computational Materials Science

Qingxiao Kong
Shuwei Pan
Lilong Lin
Xinfeng Li

Frontiers in Materials

doi 10.3389/fmats.2025.1569055

1,181 views

Original Research

Published on 08 Apr 2025

Deep learning-driven medical image analysis for computational material science applications

in Computational Materials Science

Li Lu
Mingpei Liang

Frontiers in Materials

doi 10.3389/fmats.2025.1583615

2,046 views

Original Research

Published on 21 Jan 2025

Explainable AutoML models for predicting the strength of high-performance concrete using Optuna, SHAP and ensemble learning

in Computational Materials Science

Muhammad Salman Khan
Tianbo Peng
Muhammad Adeel Khan
Asad Khan
Mahmood Ahmad
Kamran Aziz
Mohanad Muayad Sabri Sabri
N. S. Abd EL-Gawaad

Frontiers in Materials

doi 10.3389/fmats.2025.1542655

1,806 views
3 citations

Original Research

Published on 11 Dec 2024

Influence of microstructure on the wettability of tobacco leaves: a theoretical model and quantitative analysis

in Computational Materials Science

Jinxin Tie
Binfeng Shen
Yuehui Qiao
Wei Zhao
Ronghua Xu
Miao Wang
Kecheng Li
Jie Qian

Frontiers in Materials

doi 10.3389/fmats.2024.1485713

1,553 views

Original Research

Published on 05 Dec 2024

Comparative flank wear and produced chips types analysis of CNMG 120408 indexable cutting inserts after machining hardened 1.6582 steel

in Computational Materials Science

Karel Šramhauser
Pavel Kraus
Pavel Černý
Pavel Kříž
František Špalek
Roman Horký
Tomáš Zoubek
Vladimír Vochozka

Frontiers in Materials

doi 10.3389/fmats.2024.1432039

989 views

Original Research

Published on 14 Nov 2024

Prediction and analysis of strength and economic feasibility of filling materials under the influence of mix proportion and curing age

in Computational Materials Science

Yueying Zhang
Huizhen Liang
Shanshan Fei
Aijun Zhang
Juan Yu
Xuebin Qin

Frontiers in Materials

doi 10.3389/fmats.2024.1428859

842 views

Original Research

Published on 23 Oct 2024

Glass transition temperature of asphalt binder based on atomistic scale simulation

in Computational Materials Science

Yongwei Fang
Yingying Pang
Jiandong Zhang
Yihan Nie
Hongquan Lu

Frontiers in Materials

doi 10.3389/fmats.2024.1485669

1,293 views
1 citation

Original Research

Published on 22 Oct 2024

Modelling the properties of aerated concrete on the basis of raw materials and ash-and-slag wastes using machine learning paradigm

in Computational Materials Science

Olga Rudenko
Darya Galkina
Marzhan Sadenova
Nail Beisekenov
Monika Kulisz
Meiram Begentayev

Frontiers in Materials

doi 10.3389/fmats.2024.1481871

2,770 views
2 citations

Original Research

Published on 10 Oct 2024

Enhancing material property prediction with ensemble deep graph convolutional networks

in Computational Materials Science

Chowdhury Mohammad Abid Rahman
Ghadendra Bhandari
Nasser M. Nasrabadi
Aldo H. Romero
Prashnna K. Gyawali

Frontiers in Materials

doi 10.3389/fmats.2024.1474609

2,434 views
4 citations