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Universal fragment descriptors for predicting properties of inorganic crystals.

Publication ,  Journal Article
Isayev, O; Oses, C; Toher, C; Gossett, E; Curtarolo, S; Tropsha, A
Published in: Nature communications
June 2017

Although historically materials discovery has been driven by a laborious trial-and-error process, knowledge-driven materials design can now be enabled by the rational combination of Machine Learning methods and materials databases. Here, data from the AFLOW repository for ab initio calculations is combined with Quantitative Materials Structure-Property Relationship models to predict important properties: metal/insulator classification, band gap energy, bulk/shear moduli, Debye temperature and heat capacities. The prediction's accuracy compares well with the quality of the training data for virtually any stoichiometric inorganic crystalline material, reciprocating the available thermomechanical experimental data. The universality of the approach is attributed to the construction of the descriptors: Property-Labelled Materials Fragments. The representations require only minimal structural input allowing straightforward implementations of simple heuristic design rules.

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Published In

Nature communications

DOI

EISSN

2041-1723

ISSN

2041-1723

Publication Date

June 2017

Volume

8

Start / End Page

15679
 

Citation

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Isayev, O., Oses, C., Toher, C., Gossett, E., Curtarolo, S., & Tropsha, A. (2017). Universal fragment descriptors for predicting properties of inorganic crystals. Nature Communications, 8, 15679. https://doi.org/10.1038/ncomms15679
Isayev, Olexandr, Corey Oses, Cormac Toher, Eric Gossett, Stefano Curtarolo, and Alexander Tropsha. “Universal fragment descriptors for predicting properties of inorganic crystals.Nature Communications 8 (June 2017): 15679. https://doi.org/10.1038/ncomms15679.
Isayev O, Oses C, Toher C, Gossett E, Curtarolo S, Tropsha A. Universal fragment descriptors for predicting properties of inorganic crystals. Nature communications. 2017 Jun;8:15679.
Isayev, Olexandr, et al. “Universal fragment descriptors for predicting properties of inorganic crystals.Nature Communications, vol. 8, June 2017, p. 15679. Epmc, doi:10.1038/ncomms15679.
Isayev O, Oses C, Toher C, Gossett E, Curtarolo S, Tropsha A. Universal fragment descriptors for predicting properties of inorganic crystals. Nature communications. 2017 Jun;8:15679.

Published In

Nature communications

DOI

EISSN

2041-1723

ISSN

2041-1723

Publication Date

June 2017

Volume

8

Start / End Page

15679