General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer

A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer

(2021) Tsz Wai Ko et al.   Nature Communications

Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations

(2020) Xiaowei Xie et al.   Journal of Chemical Theory and Computation

Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge

(2020) Derek P. Metcalf et al.   Journal of Chemical Information and Modeling

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

(2019) Oliver T. Unke et al.   Journal of Chemical Theory and Computation

An electrostatic spectral neighbor analysis potential for lithium nitride

(2019) Zhi Deng et al.   npj Computational Materials

Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network

(2019) Roman Zubatyuk et al.   Science Advances

Incorporating long-range physics in atomic-scale machine learning

(2019) Andrea Grisafi et al.   JOURNAL OF CHEMICAL PHYSICS

Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations

(2018) Patrick Bleiziffer et al.   Journal of Chemical Information and Modeling

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning

(2018) Tristan Bereau et al.   JOURNAL OF CHEMICAL PHYSICS

Hierarchical modeling of molecular energies using a deep neural network

(2018) Nicholas Lubbers et al.   JOURNAL OF CHEMICAL PHYSICS

The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics

(2018) Kun Yao et al.   Chemical Science

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Quantum-chemical insights from deep tensor neural networks

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

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   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

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

(2015) A.P. Thompson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

(2015) S. Alireza Ghasemi et al.   PHYSICAL REVIEW B

Representing potential energy surfaces by high-dimensional neural network potentials

(2014) J Behler   JOURNAL OF PHYSICS-CONDENSED MATTER

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges

(2012) Tobias Morawietz et al.   JOURNAL OF CHEMICAL PHYSICS

Constrained Density Functional Theory

(2011) Benjamin Kaduk et al.   CHEMICAL REVIEWS

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

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

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

Long range interactions in nanoscale science

(2010) Roger H. French et al.   REVIEWS OF MODERN PHYSICS

Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments

(2008) Michael G. Darley et al.   Journal of Chemical Theory and Computation