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research article

Data mining for materials: Computational experiments with AB compounds

Saad, Yousef
•
Gao, Da
•
Ngo, Thanh
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2012
Physical Review B

Machine learning is a broad discipline that comprises a variety of techniques for extracting meaningful information and patterns from data. It draws on knowledge and "know-how" from various scientific areas such as statistics, graph theory, linear algebra, databases, mathematics, and computer science. Recently, materials scientists have begun to explore data mining ideas for discovery in materials. In this paper we explore the power of these methods for studying binary compounds that are well characterized and are often used as a test bed. By mining properties of the constituent atoms, three materials research relevant tasks, namely, separation of a number of compounds into subsets in terms of their crystal structure, grouping of an unknown compound into the most characteristically similar peers (in one instance, 100% accuracy is achieved), and specific property prediction (the melting point), are explored.

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Type
research article
DOI
10.1103/PhysRevB.85.104104
Web of Science ID

WOS:000301112300003

Author(s)
Saad, Yousef
Gao, Da
Ngo, Thanh
Bobbitt, Scotty
Chelikowsky, James R.
Andreoni, Wanda
Date Issued

2012

Published in
Physical Review B
Volume

85

Article Number

104104

Subjects

Electron Orbital Radii

•

Structural Classification

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Dimension Reduction

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Solids

•

Molecules

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
SB  
Available on Infoscience
April 5, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/79187
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