Learning scheme to predict atomic forces and accelerate materials simulations

Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

Big Data of Materials Science: Critical Role of the Descriptor

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

Adaptive machine learning framework to accelerateab initiomolecular dynamics

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

Proposed definition of crystal substructure and substructural similarity

(2014) Lusann Yang et al.   PHYSICAL REVIEW B

Big data and the future of ecology

(2013) Stephanie E Hampton et al.   FRONTIERS IN ECOLOGY AND THE ENVIRONMENT

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

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

On representing chemical environments

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

Big Data: The Next Big Thing in Innovation

(2013) MaryAnne M. Gobble   RESEARCH-TECHNOLOGY MANAGEMENT

Accelerating materials property predictions using machine learning

(2013) Ghanshyam Pilania et al.   Scientific Reports

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Social Media and the Elections

(2012) P. T. Metaxas et al.   SCIENCE

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS

Detecting influenza epidemics using search engine query data

(2008) Jeremy Ginsberg et al.   NATURE