Theoretical and computational methods for accelerated materials discovery

被引：5

作者：

Zarkevich, Nikolai A. ^{[1
]}

机构：

[1] US DOE, Ames Lab, Ames, IA 50011 USA

来源：

MODERN PHYSICS LETTERS B | 2021年 / 35卷 / 12期

关键词：

Theory; artificial intelligence; machine learning; multi-scaling; materials discovery; INTERATOMIC POTENTIALS; TRANSFORMATION; HYSTERESIS; TRANSITION; ALLOYS; ENERGY; ENTROPY; STATE;

D O I：

10.1142/S0217984921300039

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Predicting properties of materials and phase transformation using theoretical and computational multi-scale methods involving artificial intelligence and machine learning (ML) is important and highly rewarding. We review the relevant methods and mention a few applications and examples. We demonstrate that theoretical guidance narrows the search space and accelerates materials discovery.

引用

页数：17

共 50 条

[31] Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods
Choudhary, Kamal
Bercx, Marnik
Jiang, Jie
Pachter, Ruth
Lamoen, Dirk
Tayazza, Francesca
[J]. CHEMISTRY OF MATERIALS, 2019, 31 (15) : 5900 - 5908
[32] Computational Methods for Drug Discovery and Design
Tropsha, Alexander
Bajorath, Juergen
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 2016, 59 (01) : 1 - 1
[33] Computational methods for rough classification and discovery
Bell, DA
Guan, JW
[J]. JOURNAL OF THE AMERICAN SOCIETY FOR INFORMATION SCIENCE, 1998, 49 (05): : 403 - 414
[34] Computational intelligence methods for process discovery
Cass, R
DePietro, J
[J]. ENGINEERING APPLICATIONS OF ARTIFICIAL INTELLIGENCE, 1998, 11 (05) : 675 - 681
[35] Methods for computational causal discovery in biomedicine
Ma S.
Statnikov A.
[J]. Behaviormetrika, 2017, 44 (1) : 165 - 191
[36] Troubleshooting computational methods in drug discovery
Kortagere, Sandhya
Ekins, Sean
[J]. JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS, 2010, 61 (02) : 67 - 75
[37] The Computational Methods in Drug Targets Discovery
Lin, Hao
[J]. CURRENT DRUG TARGETS, 2019, 20 (05) : 479 - 480
[38] Combinatorial methods for discovery of materials
Spellane, P
[J]. BIOTECHNOLOGY AND BIOENGINEERING, 1999, 61 (04) : 191 - 191
[39] Computational and Theoretical Methods for Protein Folding
Compiani, Mario
Capriotti, Emidio
[J]. BIOCHEMISTRY, 2013, 52 (48) : 8601 - 8624
[40] COMPUTATIONAL MATERIALS SCIENCE Text mining facilitates materials discovery
Isayev, Olexandr
[J]. NATURE, 2019, 571 (7763) : 42 - 43

← 1 2 3 4 5 →