Big Data of Materials Science: Critical Role of the Descriptor

Statistical learning of materials properties or functions so far starts with a largely silent, nonchallenged step: the choice of the set of descriptive parameters (termed descriptor). However, when the scientific connection between the descriptor and the actuating mechanisms is unclear, the causality of the learned descriptor-property relation is uncertain. Thus, a trustful prediction of new promising materials, identification of anomalies, and scientific advancement are doubtful. We analyze this issue and define requirements for a suitable descriptor. For a classic example, the energy difference of zinc blende or wurtzite and rocksalt semiconductors, we demonstrate how a meaningful descriptor can be found systematically.

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References(19)

Figures(2)

[1]

J.A. van Vechten

- Phys.Rev. 182 (1969) 891

[2]

Ionicity of the Chemical Bond in Crystals

J.C. PHILLIPS
(
- Bell Labs
)

- Rev.Mod.Phys. 42 (1970) 317-356
•
DOI:
- 10.1103/RevModPhys.42.317

[3]

A. Zunger

- Phys.Rev.B 22 (1980) 5839

[4]

D.G. Pettifor

- Solid State Commun. 51 (1984) 31

[5]

Y. Saad
,
D. Gao
,
T. Ngo
,
S. Bobbitt
,
J.R. Chelikowsky

et al.

- Phys.Rev.B 85 (2012) 104104

[6]

C.C. Fischer
,
K.J. Tibbetts
,
D. Morgan
,
G. Ceder

- Nature Materials 5 (2006) 641

[7]

Annu. Rev. Mater. Res. 38, 299

K. Rajan

[8]

Scientific Reports 3, 2810

G. Pilania
,
C. Wang
,
X. Jiang
,
S. Rajasekaran
,
R. Ramprasad

[9]

and V. Ozoli¸n˘s

L.J. Nelson
,
G.L.W. Hart
,
F. Zhou

- Phys.Rev.B 87 (2013) 035125

[10]

T

E. Johlin
,
J.C. Grossman

- Phys.Rev.B 89 (2014) 115202

[11]

M. Rupp
,
A. Tkatchenko
,
K.-R. Müller
,
O.A. von Lilienfeld

- Phys.Rev.Lett. 108 (2012) 058301

[12]

The elements of statistical learning New York,)

T. Hastie
,
R. Tibshirani
,
J. Friedman

[13]

Soc. B 58, 267

R. Tibshirani
,
J. Royal Statist

[14]

V. Blum
,
R. Gehrke
,
F. Hanke
,
P. Havu
,
V. Havu

et al.

- Comput.Phys.Commun. 180 (2009) 2175

[15]

The NoMaD (Novel Materials Discovery) repository contains full input and output files of calculations in materials science:

- http://nomad-repository.eu

[16]

Computational Complexity: A Modern Approach (University Press, Cambridge,)

S. Arora
,
B. Barak

[17]

J Mach Learn Res. 3, 1157

I. Guyon
,
A. ELisseff

[18]

to be published

L.M. Ghiringhelli
,
J. Vybiral
,
S. Levchenko
,
C. Draxl
,
M. Scheffler

[19]

Two columns of D are correlated if the absolute value of their Pearson’s correlation index is (about) 1