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

New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

(2018) Mary J. Van Vleet et al.   Journal of Chemical Theory and Computation

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

The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions

(2017) Lori A. Burns et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error

(2017) Felix A. Faber et al.   Journal of Chemical Theory and Computation

An optimized charge penetration model for use with the AMOEBA force field

(2017) Joshua A. Rackers et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity

(2016) Bing Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

(2016) Toon Verstraelen et al.   Journal of Chemical Theory and Computation

Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields

(2016) Mary J. Van Vleet et al.   Journal of Chemical Theory and Computation

The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions

(2016) Steven Vandenbrande et al.   Journal of Chemical Theory and Computation

Automatic Generation of Intermolecular Potential Energy Surfaces

(2016) Michael P. Metz et al.   Journal of Chemical Theory and Computation

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning

(2016) Daniel J. Cole et al.   Journal of Chemical Theory and Computation

Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles

(2016) Christophe Narth et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Machine Learning Force Fields: Construction, Validation, and Outlook

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

Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions

(2016) Martin A. Blood-Forsythe et al.   Chemical Science

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

(2015) Qiantao Wang et al.   Journal of Chemical Theory and Computation

Automated Parametrization of the Coarse-Grained Martini Force Field for Small Organic Molecules

(2015) Tristan Bereau et al.   Journal of Chemical Theory and Computation

Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules

(2015) Tristan Bereau et al.   Journal of Chemical Theory and Computation

Representing the potential-energy surface of protonated water clusters by high-dimensional neural network potentials

(2015) Suresh Kondati Natarajan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

(2014) Tomáš Bučko et al.   JOURNAL OF CHEMICAL PHYSICS

Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

(2014) Tristan Bereau et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range correlation energy calculated from coupled atomic response functions

(2014) Alberto Ambrosetti et al.   JOURNAL OF CHEMICAL PHYSICS

Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure

(2014) Alston J. Misquitta et al.   Journal of Chemical Theory and Computation

A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations

(2014) Stefan Grimme   Journal of Chemical Theory and Computation

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems

(2014) Alberto Ambrosetti et al.   Journal of Physical Chemistry Letters

Many-body van der Waals interactions in molecules and condensed matter

(2014) Robert A DiStasio et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Many-body dispersion interactions from the exchange-hole dipole moment model

(2013) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations

(2013) Tristan Bereau et al.   Journal of Chemical Theory and Computation

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

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

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

The NumPy Array: A Structure for Efficient Numerical Computation

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

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

(2011) Berhane Temelso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

(2010) O. Anatole von Lilienfeld et al.   JOURNAL OF CHEMICAL PHYSICS

van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes

(2010) Felix O. Kannemann et al.   Journal of Chemical Theory and Computation

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

Including Charge Penetration Effects in Molecular Modeling

(2010) Bo Wang et al.   Journal of Chemical Theory and Computation

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Redefining the atom: atomic charge densities produced by an iterative stockholder approach

(2008) Timothy C. Lillestolen et al.   CHEMICAL COMMUNICATIONS