A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information

Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces

(2017) Oliver T. Unke et al.   Journal of Chemical Information and Modeling

Crowding in Cellular Environments at an Atomistic Level from Computer Simulations

(2017) Michael Feig et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Quantum-chemical insights from deep tensor neural networks

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

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

Amp : A modular approach to machine learning in atomistic simulations

(2016) Alireza Khorshidi et al.   COMPUTER PHYSICS COMMUNICATIONS

A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations

(2016) Florent Hédin et al.   Journal of Chemical Information and Modeling

HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation

(2016) Juvenal Yosa Reyes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

How van der Waals interactions determine the unique properties of water

(2016) Tobias Morawietz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Machine learning for quantum mechanics in a nutshell

(2015) Matthias Rupp   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

(2015) Katja Hansen et al.   Journal of Physical Chemistry Letters

Reactive force fields made simple

(2015) Bernd Hartke et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Development of Multiscale Models for Complex Chemical Systems: From H+H2to Biomolecules (Nobel Lecture)

(2014) Martin Karplus   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Multiscale Modeling of Biological Functions: From Enzymes to Molecular Machines (Nobel Lecture)

(2014) Arieh Warshel   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Multisurface Adiabatic Reactive Molecular Dynamics

(2014) Tibor Nagy et al.   Journal of Chemical Theory and Computation

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

Global ab initio ground-state potential energy surface of N4

(2013) Yuliya Paukku et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections

(2013) Tobias Morawietz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Machine learning of molecular electronic properties in chemical compound space

(2013) Grégoire Montavon et al.   NEW JOURNAL OF PHYSICS

On representing chemical environments

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

Deep Neural Networks for Acoustic Modeling in Speech Recognition: The Shared Views of Four Research Groups

(2012) Geoffrey Hinton et al.   IEEE SIGNAL PROCESSING MAGAZINE

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence

(2012) Christian Kramer et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

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

A generalized reactive force field for nonlinear hydrogen bonds: Hydrogen dynamics and transfer in malonaldehyde

(2010) Yonggang Yang et al.   JOURNAL OF CHEMICAL PHYSICS

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

Introduction to Automatic Differentiation and MATLAB Object-Oriented Programming

(2010) Richard D. Neidinger   SIAM REVIEW

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

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

Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence

(2009) Ivan Tubert-Brohman et al.   Journal of Chemical Theory and Computation

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions

(2008) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

Atomistic Simulation of Adiabatic Reactive Processes Based on Multi-State Potential Energy Surfaces

(2008) Jonas Danielsson et al.   Journal of Chemical Theory and Computation

Symmetry-adapted polynomial basis for global potential energy surfaces-applications to XY4 molecules

(2008) Patrick Cassam-Chenaï et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Reactive force fields for proton transfer dynamics

(2007) Sven Lammers et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY