Machine learning bandgaps of double perovskites

Crystal structure representations for machine learning models of formation energies

(2015) Felix Faber et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules

(2015) Tristan Bereau et al.   Journal of Chemical Theory and Computation

Structure classification and melting temperature prediction in octet AB solids via machine learning

(2015) G. Pilania et al.   PHYSICAL REVIEW B

Accelerated materials property predictions and design using motif-based fingerprints

(2015) Tran Doan Huan et al.   PHYSICAL REVIEW B

Big Data of Materials Science: Critical Role of the Descriptor

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

A2B′B″O6 perovskites: A review

(2015) Sami Vasala et al.   PROGRESS IN SOLID STATE CHEMISTRY

Classification ofABO3perovskite solids: a machine learning study

(2015) G. Pilania et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Adaptive machine learning framework to accelerateab initiomolecular dynamics

(2014) Venkatesh Botu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Data mining for materials design: A computational study of single molecule magnet

(2014) Hieu Chi Dam et al.   JOURNAL OF CHEMICAL PHYSICS

Informatics guided discovery of surface structure-chemistry relationships in catalytic nanoparticles

(2014) Antonis N. Andriotis et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling electronic quantum transport with machine learning

(2014) Alejandro Lopez-Bezanilla 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

Rational design of all organic polymer dielectrics

(2014) Vinit Sharma et al.   Nature Communications

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

(2014) Ivano E. Castelli et al.   Advanced Energy Materials

Informatics-aided bandgap engineering for solar materials

(2013) Partha Dey et al.   COMPUTATIONAL MATERIALS SCIENCE

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

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

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Compressive sensing as a paradigm for building physics models

(2013) Lance J. Nelson et al.   PHYSICAL REVIEW B

Accelerating materials property predictions using machine learning

(2013) Ghanshyam Pilania et al.   Scientific Reports

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

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Materials Scientists Look to a Data-Intensive Future

(2012) R. F. Service   SCIENCE

Machines that Think for Themselves

(2012) Yaser S. Abu-Mostafa   SCIENTIFIC AMERICAN

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

(2011) Roberto Olivares-Amaya et al.   Energy & Environmental Science

Computational screening of perovskite metal oxides for optimal solar light capture

(2011) Ivano E. Castelli et al.   Energy & Environmental Science

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials

(2011) Wahyu Setyawan et al.   ACS Combinatorial Science

Time to automate identification

(2010) Norman MacLeod et al.   NATURE

Kohn-Sham potential with discontinuity for band gap materials

(2010) M. Kuisma et al.   PHYSICAL REVIEW B