Predicting HSE band gaps from PBE charge densities via neural network functionals

Gap Prediction in Hybrid Graphene-Hexagonal Boron Nitride Nanoflakes Using Artificial Neural Networks

(2019) G. A. Nemnes et al.   Journal of Nanomaterials

An atomistic fingerprint algorithm for learning ab initio molecular force fields

(2018) Yu-Hang Tang et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting the Band Gaps of Inorganic Solids by Machine Learning

(2018) Ya Zhuo et al.   Journal of Physical Chemistry Letters

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

(2018) Tian Xie et al.   PHYSICAL REVIEW LETTERS

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates

(2017) Levi C. Lentz et al.   Scientific Reports

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

(2017) Brian Kolb et al.   Scientific Reports

A Universal 3D Voxel Descriptor for Solid-State Material Informatics with Deep Convolutional Neural Networks

(2017) Seiji Kajita et al.   Scientific Reports

Control of valence and conduction band energies in layered transition metal phosphates via surface functionalization

(2016) Levi C. Lentz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

Accelerated materials property predictions and design using motif-based fingerprints

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

Representing potential energy surfaces by high-dimensional neural network potentials

(2014) J Behler   JOURNAL OF PHYSICS-CONDENSED MATTER

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Possible doping strategies for MoS2monolayers: Anab initiostudy

(2013) Kapildeb Dolui et al.   PHYSICAL REVIEW B

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory and the band gap problem

(2010) John P. Perdew   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Toward Novel Universal Descriptors: Charge Fingerprints

(2009) Frank R. Burden et al.   Journal of Chemical Information and Modeling

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER