Incorporating long-range physics in atomic-scale machine learning

Accurate molecular polarizabilities with coupled cluster theory and machine learning

(2019) David M. Wilkins et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Atom-density representations for machine learning

(2019) Michael J. Willatt et al.   JOURNAL OF CHEMICAL PHYSICS

An electrostatic spectral neighbor analysis potential for lithium nitride

(2019) Zhi Deng et al.   npj Computational Materials

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

Focus Article: Oscillatory and long-range monotonic exponential decays of electrostatic interactions in ionic liquids and other electrolytes: The significance of dielectric permittivity and renormalized charges

(2018) Roland Kjellander   JOURNAL OF CHEMICAL PHYSICS

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

Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis

(2018) Matthew Welborn et al.   Journal of Chemical Theory and Computation

Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks

(2018) Benjamin Nebgen et al.   Journal of Chemical Theory and Computation

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

Wavelet Scattering Regression of Quantum Chemical Energies

(2017) Matthew Hirn et al.   MULTISCALE MODELING & SIMULATION

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

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

Comparing molecules and solids across structural and alchemical space

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

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

(2015) Raghunathan Ramakrishnan 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

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

Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring

(2013) Ryan Jorn et al.   Journal of Physical Chemistry C

Publisher’s Note: On representing chemical environments [Phys. Rev. B87, 184115 (2013)]

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

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

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

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Electrical polarization and orbital magnetization: the modern theories

(2010) Raffaele Resta   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS