Generative adversarial networks (GAN) based efficient sampling of chemical composition space for inverse design of inorganic materials

The exotically stoichiometric compounds in Al–S system under high pressure

(2020) Sen Shao et al.   npj Computational Materials

Deep learning for molecular generation

(2019) Youjun Xu et al.   Future Medicinal Chemistry

Screening billions of candidates for solid lithium-ion conductors: A transfer learning approach for small data

(2019) Ekin D. Cubuk et al.   JOURNAL OF CHEMICAL PHYSICS

First-principle-based computational doping of SrTiO3 using combinatorial genetic algorithms

(2018) Emrah Atilgan et al.   BULLETIN OF MATERIALS SCIENCE

Conditional molecular design with deep generative models

(2018) Seokho Kang et al.   Journal of Chemical Information and Modeling

Inverse molecular design using machine learning: Generative models for matter engineering

(2018) Benjamin Sanchez-Lengeling et al.   SCIENCE

Deep neural networks for accurate predictions of crystal stability

(2018) Weike Ye et al.   Nature Communications

ElemNet: Deep Learning the Chemistry of Materials From Only Elemental Composition

(2018) Dipendra Jha et al.   Scientific Reports

Accelerated search for materials with targeted properties by adaptive design

(2016) Dezhen Xue et al.   Nature Communications

Computational Screening of All Stoichiometric Inorganic Materials

(2016) Daniel W. Davies et al.   Chem

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

CALYPSO: A method for crystal structure prediction

(2012) Yanchao Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

The Origin of the Ionic-Radius Ratio Rules

(2010) William B. Jensen et al.   JOURNAL OF CHEMICAL EDUCATION