TY - JOUR
T1 - Data mining for materials
T2 - Computational experiments with AB compounds
AU - Saad, Yousef
AU - Gao, Da
AU - Ngo, Thanh
AU - Bobbitt, Scotty
AU - Chelikowsky, James R.
AU - Andreoni, Wanda
PY - 2012/3/6
Y1 - 2012/3/6
N2 - 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.
AB - 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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U2 - 10.1103/PhysRevB.85.104104
DO - 10.1103/PhysRevB.85.104104
M3 - Article
AN - SCOPUS:84858057930
SN - 1098-0121
VL - 85
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 10
M1 - 104104
ER -