A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error

(2017) Felix A. Faber et al.   Journal of Chemical Theory and Computation

An Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations

(2017) Ángel Morales-García et al.   Journal of Physical Chemistry C

Universal fragment descriptors for predicting properties of inorganic crystals

(2017) Olexandr Isayev et al.   Nature Communications

Machine learning unifies the modeling of materials and molecules

(2017) Albert P. Bartók et al.   Science Advances

Accelerated discovery of new magnets in the Heusler alloy family

(2017) Stefano Sanvito et al.   Science Advances

Accelerated Discovery of Thermoelectric Materials: Combinatorial Facility and High-Throughput Measurement of Thermoelectric Power Factor

(2016) Jorge García-Cañadas et al.   ACS Combinatorial Science

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(2016)   Advanced Energy Materials

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

(2016) Maarten de Jong et al.   Scientific Reports

Performance and resource considerations of Li-ion battery electrode materials

(2015) Leila Ghadbeigi et al.   Energy & Environmental Science

Informatics-Aided Density Functional Theory Study on the Li Ion Transport of Tavorite-Type LiMTO4F (M3+–T5+, M2+–T6+)

(2015) Randy Jalem et al.   Journal of Chemical Information and Modeling

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

(2015) Lei Cheng et al.   Journal of Physical Chemistry Letters

Machine-Learning-Augmented Chemisorption Model for CO2 Electroreduction Catalyst Screening

(2015) Xianfeng Ma et al.   Journal of Physical Chemistry Letters

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds

(2015) Romain Gautier et al.   Nature Chemistry

Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

(2015) Atsuto Seko et al.   PHYSICAL REVIEW LETTERS

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

A RESTful API for exchanging materials data in the AFLOWLIB.org consortium

(2014) Richard H. Taylor et al.   COMPUTATIONAL MATERIALS SCIENCE

Proposed definition of crystal substructure and substructural similarity

(2014) Lusann Yang et al.   PHYSICAL REVIEW B

How to represent crystal structures for machine learning: Towards fast prediction of electronic properties

(2014) K. T. Schütt et al.   PHYSICAL REVIEW B

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

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

Accelerated discovery of cathode materials with prolonged cycle life for lithium-ion battery

(2014) Motoaki Nishijima et al.   Nature Communications

Informatics-aided bandgap engineering for solar materials

(2013) Partha Dey et al.   COMPUTATIONAL MATERIALS SCIENCE

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

(2013) James E. Saal et al.   JOM

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

(2013) Katja Hansen et al.   Journal of Chemical Theory and Computation

An efficient rule-based screening approach for discovering fast lithium ion conductors using density functional theory and artificial neural networks

(2013) Randy Jalem et al.   Journal of Materials Chemistry A

Multivariate Method-Assisted Ab Initio Study of Olivine-Type LiMXO4 (Main Group M2+–X5+ and M3+–X4+) Compositions as Potential Solid Electrolytes

(2012) Randy Jalem et al.   CHEMISTRY OF MATERIALS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

VORO++: A three-dimensional Voronoi cell library in C++

(2009) Chris H. Rycroft   CHAOS

Assessing the performance of recent density functionals for bulk solids

(2009) Gábor I. Csonka et al.   PHYSICAL REVIEW B

VESTA: a three-dimensional visualization system for electronic and structural analysis

(2008) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY