Machine learning molecular dynamics for the simulation of infrared spectra

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

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

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes

(2016) Michael Gastegger et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Machine Learning Force Fields: Construction, Validation, and Outlook

(2016) V. Botu et al.   Journal of Physical Chemistry C

Challenges in Simulating Light-Induced Processes in DNA

(2016) Philipp Marquetand et al.   MOLECULES

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

(2016) Rafael Gómez-Bombarelli et al.   NATURE MATERIALS

Machine learning exciton dynamics

(2016) Florian Häse et al.   Chemical Science

Neural Networks for the Prediction of Organic Chemistry Reactions

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

A general method to describe intersystem crossing dynamics in trajectory surface hopping

(2015) Sebastian Mai et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

High-Dimensional Neural Network Potentials for Organic Reactions and an Improved Training Algorithm

(2015) Michael Gastegger et al.   Journal of Chemical Theory and Computation

Using Nested Contractions and a Hierarchical Tensor Format To Compute Vibrational Spectra of Molecules with Seven Atoms

(2015) Phillip S. Thomas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C–H Region of DMSO as a Case Study

(2015) Sean A. Fischer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

Adaptive machine learning framework to accelerateab initiomolecular dynamics

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

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems

(2013) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications

(2013) Tapta Kanchan Roy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computing vibrational spectra from ab initio molecular dynamics

(2013) Martin Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Application of compressed sensing to the simulation of atomic systems

(2012) X. Andrade et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The NumPy Array: A Structure for Efficient Numerical Computation

(2011) Stéfan van der Walt et al.   COMPUTING IN SCIENCE & ENGINEERING

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Nonadiabatic dynamics with trajectory surface hopping method

(2011) Mario Barbatti   Wiley Interdisciplinary Reviews-Computational Molecular Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical spectroscopy of floppy peptides at room temperature. A DFTMD perspective: gas and aqueous phase

(2010) Marie-Pierre Gaigeot   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fitting sparse multidimensional data with low-dimensional terms

(2009) Sergei Manzhos et al.   COMPUTER PHYSICS COMMUNICATIONS

Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations

(2009) M. Malshe et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning

(2009) Chris M. Handley et al.   Journal of Chemical Theory and Computation

Vibrational Spectra of Small Protonated Peptides from Finite Temperature MD Simulations and IRMPD Spectroscopy

(2009) A. Cimas et al.   Journal of Chemical Theory and Computation

Good vibrations: probing biomolecular structure and interactions through spectroscopy in the gas phase

(2009) J.P. Simons   MOLECULAR PHYSICS

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

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

Vibrational Spectroscopy and Conformational Structure of Protonated Polyalanine Peptides Isolated in the Gas Phase

(2008) Timothy D. Vaden et al.   JOURNAL OF PHYSICAL CHEMISTRY A