Massively parallelization strategy for material simulation using high-dimensional neural network potential

The many-body expansion combined with neural networks

(2017) Kun Yao et al.   JOURNAL OF CHEMICAL PHYSICS

Intrinsic Bond Energies from a Bonds-in-Molecules Neural Network

(2017) Kun Yao et al.   Journal of Physical Chemistry Letters

Material discovery by combining stochastic surface walking global optimization with a neural network

(2017) Si-Da Huang et al.   Chemical Science

Quantum-chemical insights from deep tensor neural networks

(2017) Kristof T. Schütt et al.   Nature Communications

Low Data Drug Discovery with One-Shot Learning

(2017) Han Altae-Tran et al.   ACS Central Science

Neural Networks for the Prediction of Organic Chemistry Reactions

(2016) Jennifer N. Wei et al.   ACS Central Science

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling