A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds.
Materials scientists increasingly employ machine or statistical learning (SL) techniques to accelerate materials discovery and design. Such pursuits benefit from pooling training data across, and thus being able to generalize predictions over, k-nary compounds of diverse chemistries and structures. This work presents a SL framework that addresses challenges in materials science applications, where datasets are diverse but of modest size, and extreme values are often of interest. Our advances include the application of power or Hölder means to construct descriptors that generalize over chemistry and crystal structure, and the incorporation of multivariate local regression within a gradient boosting framework. The approach is demonstrated by developing SL models to predict bulk and shear moduli (K and G, respectively) for polycrystalline inorganic compounds, using 1,940 compounds from a growing database of calculated elastic moduli for metals, semiconductors and insulators. The usefulness of the models is illustrated by screening for superhard materials.
Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, CA 94720, USA.
Maarten
M
de Jong
Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Wei
W
Chen
Computational and Applied Statistics Laboratory, San Diego Supercomputer Center, University of California, San Diego, La Jolla, CA 92093, USA.
Randy
R
Notestine
Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, CA 94720, USA.|Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Kristin
K
Persson
Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, CA 94720, USA.|Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Gerbrand
G
Ceder
Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Anubhav
A
Jain
Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, CA 94720, USA.|Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Mark
M
Asta
Computational and Applied Statistics Laboratory, San Diego Supercomputer Center, University of California, San Diego, La Jolla, CA 92093, USA.
Anthony
A
Gamst
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