3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning


Type
Article
Change log
Authors
Yildirim, Batuhan 
Jain, Apoorv 
Cole, Jacqueline M 
Abstract

Generative models have been successfully used to synthesize completely novel images, text, music and speech. As such, they present an exciting opportunity for the design of new materials for functional applications. So far, generative deep-learning methods applied to molecular and drug discovery have yet to produce stable and novel 3-D crystal structures across multiple material classes. To that end, we herein present an autoencoder-based generative deep-representation learning pipeline for geometrically optimized 3-D crystal structures that simultaneously predicts the values of eight target properties. The system is highly general, as demonstrated through creation of novel materials from three separate material classes: binary alloys, ternary perovskites and Heusler compounds. Comparison of these generated structures to those optimized via electronic-structure calculations shows that our generated materials are valid and geometrically optimized.

Description
Keywords
Deep Learning, Drug Discovery, Learning
Journal Title
Journal of Chemical Information and Modeling
Conference Name
Journal ISSN
1549-9596
1549-960X
Volume Title
Publisher
American Chemical Society
Rights
All rights reserved
Sponsorship
Royal Academy of Engineering (RAEng) (RCSRF1819\7\10)
STFC (Unknown)
STFC (Unknown)
Engineering and Physical Sciences Research Council (EP/L015552/1)