Literature DB >> 32166045

Materials Science in the AI age: high-throughput library generation, machine learning and a pathway from correlations to the underpinning physics.

Rama K Vasudevan1, Kamal Choudhary2, Apurva Mehta3, Ryan Smith2, Gilad Kusne2, Francesca Tavazza2, Lukas Vlcek2,4, Maxim Ziatdinov1,2,5, Sergei V Kalinin1, Jason Hattrick-Simpers2.   

Abstract

The use of advanced data analytics and applications of statistical and machine learning approaches ('AI') to materials science is experiencing explosive growth recently. In this prospective, we review recent work focusing on generation and application of libraries from both experiment and theoretical tools, across length scales. The available library data both enables classical correlative machine learning, and also opens the pathway for exploration of underlying causative physical behaviors. We highlight the key advances facilitated by this approach, and illustrate how modeling, macroscopic experiments and atomic-scale imaging can be combined to dramatically accelerate understanding and development of new material systems via a statistical physics framework. These developments point towards a data driven future wherein knowledge can be aggregated and used collectively, accelerating the advancement of materials science.

Entities:  

Year:  2019        PMID: 32166045      PMCID: PMC7067066          DOI: 10.1557/mrc.2019.95

Source DB:  PubMed          Journal:  MRS Commun            Impact factor:   2.566


  75 in total

1.  Model, prediction, and experimental verification of composition and thickness in continuous spread thin film combinatorial libraries grown by pulsed laser deposition.

Authors:  N D Bassim; P K Schenck; M Otani; H Oguchi
Journal:  Rev Sci Instrum       Date:  2007-07       Impact factor: 1.523

2.  SchNet - A deep learning architecture for molecules and materials.

Authors:  K T Schütt; H E Sauceda; P-J Kindermans; A Tkatchenko; K-R Müller
Journal:  J Chem Phys       Date:  2018-06-28       Impact factor: 3.488

3.  Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties.

Authors:  Tian Xie; Jeffrey C Grossman
Journal:  Phys Rev Lett       Date:  2018-04-06       Impact factor: 9.161

4.  Identification of phases, symmetries and defects through local crystallography.

Authors:  Alex Belianinov; Qian He; Mikhail Kravchenko; Stephen Jesse; Albina Borisevich; Sergei V Kalinin
Journal:  Nat Commun       Date:  2015-07-20       Impact factor: 14.919

5.  Rapid mapping of polarization switching through complete information acquisition.

Authors:  Suhas Somnath; Alex Belianinov; Sergei V Kalinin; Stephen Jesse
Journal:  Nat Commun       Date:  2016-12-02       Impact factor: 14.919

6.  Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods.

Authors:  Brian Kolb; Levi C Lentz; Alexie M Kolpak
Journal:  Sci Rep       Date:  2017-04-26       Impact factor: 4.379

7.  Large-scale comparison of machine learning methods for drug target prediction on ChEMBL.

Authors:  Andreas Mayr; Günter Klambauer; Thomas Unterthiner; Marvin Steijaert; Jörg K Wegner; Hugo Ceulemans; Djork-Arné Clevert; Sepp Hochreiter
Journal:  Chem Sci       Date:  2018-06-06       Impact factor: 9.825

8.  Machine Learning Enabled Computational Screening of Inorganic Solid Electrolytes for Suppression of Dendrite Formation in Lithium Metal Anodes.

Authors:  Zeeshan Ahmad; Tian Xie; Chinmay Maheshwari; Jeffrey C Grossman; Venkatasubramanian Viswanathan
Journal:  ACS Cent Sci       Date:  2018-08-10       Impact factor: 14.553

9.  Physically informed artificial neural networks for atomistic modeling of materials.

Authors:  G P Purja Pun; R Batra; R Ramprasad; Y Mishin
Journal:  Nat Commun       Date:  2019-05-28       Impact factor: 14.919

10.  The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics.

Authors:  Kun Yao; John E Herr; David W Toth; Ryker Mckintyre; John Parkhill
Journal:  Chem Sci       Date:  2018-01-18       Impact factor: 9.825

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  7 in total

1.  A comparison of explainable artificial intelligence methods in the phase classification of multi-principal element alloys.

Authors:  Kyungtae Lee; Mukil V Ayyasamy; Yangfeng Ji; Prasanna V Balachandran
Journal:  Sci Rep       Date:  2022-07-08       Impact factor: 4.996

2.  Benchmarking the acceleration of materials discovery by sequential learning.

Authors:  Brian Rohr; Helge S Stein; Dan Guevarra; Yu Wang; Joel A Haber; Muratahan Aykol; Santosh K Suram; John M Gregoire
Journal:  Chem Sci       Date:  2020-01-29       Impact factor: 9.825

3.  Universal machine learning framework for defect predictions in zinc blende semiconductors.

Authors:  Arun Mannodi-Kanakkithodi; Xiaofeng Xiang; Laura Jacoby; Robert Biegaj; Scott T Dunham; Daniel R Gamelin; Maria K Y Chan
Journal:  Patterns (N Y)       Date:  2022-02-14

4.  Uncertainty Prediction for Machine Learning Models of Material Properties.

Authors:  Francesca Tavazza; Brian DeCost; Kamal Choudhary
Journal:  ACS Omega       Date:  2021-11-23

5.  Correlative imaging of ferroelectric domain walls.

Authors:  Iaroslav Gaponenko; Salia Cherifi-Hertel; Ulises Acevedo-Salas; Nazanin Bassiri-Gharb; Patrycja Paruch
Journal:  Sci Rep       Date:  2022-01-07       Impact factor: 4.379

6.  The materials tetrahedron has a "digital twin".

Authors:  Michael E Deagen; L Catherine Brinson; Richard A Vaia; Linda S Schadler
Journal:  MRS Bull       Date:  2022-02-01       Impact factor: 4.882

7.  A transfer learning approach for improved classification of carbon nanomaterials from TEM images.

Authors:  Qixiang Luo; Elizabeth A Holm; Chen Wang
Journal:  Nanoscale Adv       Date:  2020-10-14
  7 in total

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