Deep neural networks for accurate predictions of crystal stability

Predicting the thermodynamic stability of perovskite oxides using machine learning models

(2018) Wei Li et al.   COMPUTATIONAL MATERIALS SCIENCE

Universal fragment descriptors for predicting properties of inorganic crystals

(2017) Olexandr Isayev et al.   Nature Communications

Machine Learning Energies of 2 Million Elpasolite(ABC2D6)Crystals

(2016) Felix A. Faber et al.   PHYSICAL REVIEW LETTERS

The thermodynamic scale of inorganic crystalline metastability

(2016) W. Sun et al.   Science Advances

A general-purpose machine learning framework for predicting properties of inorganic materials

(2016) Logan Ward et al.   npj Computational Materials

Machine learning bandgaps of double perovskites

(2016) G. Pilania et al.   Scientific Reports

Deep learning

(2015) Yann LeCun et al.   NATURE

The emergence of perovskite solar cells

(2014) Martin A. Green et al.   Nature Photonics

Combinatorial screening for new materials in unconstrained composition space with machine learning

(2014) B. Meredig et al.   PHYSICAL REVIEW B

Low temperature synthesis of Li5La3Nb2O12 with cubic garnet-type structure by sol–gel process

(2013) Hongjian Peng et al.   JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY

Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials

(2013) Ilya Grinberg et al.   NATURE

Accelerating materials property predictions using machine learning

(2013) Ghanshyam Pilania et al.   Scientific Reports

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

(2013) Anubhav Jain et al.   APL Materials

Generating derivative structures at a fixed concentration

(2012) Gus L.W. Hart 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

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability

(2012) Geoffroy Hautier et al.   PHYSICAL REVIEW B

Li−Fe−P−O2 Phase Diagram from First Principles Calculations

(2008) Shyue Ping Ong et al.   CHEMISTRY OF MATERIALS