Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces

Convolutional neural networks for atomistic systems

(2018) Kevin Ryczko et al.   COMPUTATIONAL MATERIALS SCIENCE

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

An atomistic fingerprint algorithm for learning ab initio molecular force fields

(2018) Yu-Hang Tang 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

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

Alchemical and structural distribution based representation for universal quantum machine learning

(2018) Felix A. Faber et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting molecular properties with covariant compositional networks

(2018) Truong Son Hy et al.   JOURNAL OF CHEMICAL PHYSICS

Solid harmonic wavelet scattering for predictions of molecule properties

(2018) Michael Eickenberg et al.   JOURNAL OF CHEMICAL PHYSICS

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

(2018) Daniel G. A. Smith et al.   Journal of Chemical Theory and Computation

Many-Body Descriptors for Predicting Molecular Properties with Machine Learning: Analysis of Pairwise and Three-Body Interactions in Molecules

(2018) Wiktor Pronobis et al.   Journal of Chemical Theory and Computation

Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems

(2018) Andrea Grisafi et al.   PHYSICAL REVIEW LETTERS

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

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

(2018) Kun Yao et al.   Chemical Science

VAMPnets for deep learning of molecular kinetics

(2018) Andreas Mardt et al.   Nature Communications

Rotational Characterization of an n → π* Interaction in a Pyridine–Formaldehyde Adduct

(2018) Susana Blanco et al.   Journal of Physical Chemistry Letters

Towards exact molecular dynamics simulations with machine-learned force fields

(2018) Stefan Chmiela et al.   Nature Communications

SchNetPack: A Deep Learning Toolbox For Atomistic Systems

(2018) K. T. Schütt et al.   Journal of Chemical Theory and Computation

The many-body expansion combined with neural networks

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

Interatomic inelastic current

(2017) Tim Hansen et al.   JOURNAL OF CHEMICAL PHYSICS

Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels

(2017) Pavlo O. Dral et al.   JOURNAL OF CHEMICAL PHYSICS

A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds

(2017) Changwei Wang et al.   Journal of Chemical Theory and Computation

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

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

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

(2017) Robert M. Parrish et al.   Journal of Chemical Theory and Computation

Franck Condon spectra of the 2-tolunitrile dimer and the binary 2-tolunitrile water cluster in the gas phase

(2017) Felix Gmerek et al.   JOURNAL OF MOLECULAR STRUCTURE

Special Issue: Intramolecular Hydrogen Bonding 2017

(2017) Steve Scheiner   MOLECULES

Probing the origins of vibrational mode specificity in intramolecular dynamics through picosecond time-resolved photoelectron imaging studies

(2017) Julia A. Davies et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Machine learning molecular dynamics for the simulation of infrared spectra

(2017) Michael Gastegger 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

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

Influences of lone-pair electrons on directionality of hydrogen bonds formed by hydrophilic amino acid side chains in molecular dynamics simulation

(2017) Tomotaka Oroguchi et al.   Scientific Reports

Machine learning unifies the modeling of materials and molecules

(2017) Albert P. Bartók et al.   Science Advances

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

A universal strategy for the creation of machine learning-based atomistic force fields

(2017) Tran Doan Huan et al.   npj Computational Materials

Unconventional N-H…N Hydrogen Bonds Involving Proline Backbone Nitrogen in Protein Structures

(2016) R. N. V. Krishna Deepak et al.   BIOPHYSICAL JOURNAL

Electronic spectra of 2- and 3-tolunitrile in the gas phase. I. A study of methyl group internal rotation via rovibronically resolved spectroscopy

(2016) José Arturo Ruiz-Santoyo et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Comparing molecules and solids across structural and alchemical space

(2016) Sandip De et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Gaussian approximation potentials: A brief tutorial introduction

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

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

Machine Learning for Quantum Mechanical Properties of Atoms in Molecules

(2015) Matthias Rupp et al.   Journal of Physical Chemistry Letters

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

Learning scheme to predict atomic forces and accelerate materials simulations

(2015) V. Botu et al.   PHYSICAL REVIEW B

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

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

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

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

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

Probing the structures of neutral boron clusters using infrared/vacuum ultraviolet two color ionization: B11, B16, and B17

(2012) Constantin Romanescu et al.   JOURNAL OF CHEMICAL PHYSICS

Construction of high-dimensional neural network potentials using environment-dependent atom pairs

(2012) K. V. Jovan Jose et al.   JOURNAL OF CHEMICAL PHYSICS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Peculiarities of quasi-aromatic hydrogen bonding

(2012) Agata Martyniak et al.   RSC Advances

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Ann→π* Interaction in Aspirin: Implications for Structure and Reactivity

(2011) Amit Choudhary et al.   JOURNAL OF ORGANIC CHEMISTRY

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

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Intramolecular Hydrogen Bonding in Medicinal Chemistry

(2010) Bernd Kuhn et al.   JOURNAL OF MEDICINAL CHEMISTRY

The identification of the two missing conformers of gas-phase alanine: a jet-cooled Raman spectroscopy study

(2010) Roman M. Balabin   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

On the Intramolecular Origin of the Blue Shift of A−H Stretching Frequencies: Triatomic Hydrides HAX

(2009) Alfred Karpfen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Structures of Neutral Au7, Au19, and Au20 Clusters in the Gas Phase

(2008) P. Gruene et al.   SCIENCE