A data ecosystem to support machine learning in materials science

Machine learning prediction of accurate atomization energies of organic molecules from low-fidelity quantum chemical calculations

(2019) Logan Ward et al.   MRS Communications

Matminer: An open source toolkit for materials data mining

(2018) Logan Ward et al.   COMPUTATIONAL MATERIALS SCIENCE

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

NOMAD: The FAIR concept for big data-driven materials science

(2018) Claudia Draxl et al.   MRS BULLETIN

Real-time coherent diffraction inversion using deep generative networks

(2018) Mathew J. Cherukara et al.   Scientific Reports

Informatics Infrastructure for the Materials Genome Initiative

(2016) Alden Dima et al.   JOM

The Materials Commons: A Collaboration Platform and Information Repository for the Global Materials Community

(2016) Brian Puchala et al.   JOM

The Materials Data Facility: Data Services to Advance Materials Science Research

(2016) B. Blaiszik et al.   JOM

Materials Data Infrastructure: A Case Study of the Citrination Platform to Examine Data Import, Storage, and Access

(2016) Jordan O’Mara et al.   JOM

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

Colorimetric Screening for High-Throughput Discovery of Light Absorbers

(2015) Slobodan Mitrovic et al.   ACS Combinatorial Science

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

(2015) Scott Kirklin et al.   npj Computational Materials

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

(2013) Anubhav Jain et al.   APL Materials

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

The Materials Genome Initiative: One year on

(2012) Ashley White   MRS BULLETIN