Active learning of many-body configuration space: Application to the Cs+–water MB-nrg potential energy function as a case study

Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution

(2019) Debbie Zhuang et al.   Journal of Physical Chemistry Letters

Machine Learning of Coarse-Grained Molecular Dynamics Force Fields

(2019) Jiang Wang et al.   ACS Central Science

Temperature Dependence of Intramolecular Vibrational Bands in Small Water Clusters

(2019) Nagaprasad Reddy Samala et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Boltzmann generators: Sampling equilibrium states of many-body systems with deep learning

(2019) Frank Noé et al.   SCIENCE

Thermally Induced Hydrogen-Bond Rearrangements in Small Water Clusters and the Persistent Water Tetramer

(2019) Nagaprasad Reddy Samala et al.   ACS Omega

Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential

(2018) Pablo E. Videla et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures

(2018) Kevin P. Bishop et al.   JOURNAL OF CHEMICAL PHYSICS

Path integral molecular dynamic simulation of flexible molecular systems in their ground state: Application to the water dimer

(2018) Matthew Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

(2018) Thuong T. Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat

(2018) C. L. Vaillant et al.   JOURNAL OF CHEMICAL PHYSICS

Less is more: Sampling chemical space with active learning

(2018) Justin S. Smith et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials

(2018) Giulio Imbalzano et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy

(2018) Daniel R. Moberg et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

MoleculeNet: a benchmark for molecular machine learning

(2018) Zhenqin Wu et al.   Chemical Science

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

Planning chemical syntheses with deep neural networks and symbolic AI

(2018) Marwin H. S. Segler et al.   NATURE

Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water

(2018) Zhaoru Sun et al.   PHYSICAL REVIEW LETTERS

SchNetPack: A Deep Learning Toolbox For Atomistic Systems

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

Molecular-Level Interpretation of Vibrational Spectra of Ordered Ice Phases

(2018) Daniel R. Moberg et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

(2018) Kelly M. Hunter et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Neat Water–Vapor Interface: Proton Continuum and the Nonresonant Background

(2018) Sanghamitra Sengupta et al.   Journal of Physical Chemistry Letters

Orientational Distribution of Free O-H Groups of Interfacial Water is Exponential

(2018) Shumei Sun et al.   PHYSICAL REVIEW LETTERS

Discovering de novo peptide substrates for enzymes using machine learning

(2018) Lorillee Tallorin et al.   Nature Communications

Transferable Machine-Learning Model of the Electron Density

(2018) Andrea Grisafi et al.   ACS Central Science

Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function

(2017) Sandeep K. Reddy et al.   JOURNAL OF CHEMICAL PHYSICS

Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces

(2017) Marc Riera et al.   JOURNAL OF CHEMICAL PHYSICS

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

(2017) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Many-Body Interactions in Ice

(2017) C. Huy Pham et al.   Journal of Chemical Theory and Computation

Molecular Origin of the Vibrational Structure of Ice Ih

(2017) Daniel R. Moberg et al.   Journal of Physical Chemistry Letters

Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy

(2017) Sandra E. Brown et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predicting electronic structure properties of transition metal complexes with neural networks

(2017) Jon Paul Janet 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

Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions

(2016) Francesco Paesani   ACCOUNTS OF CHEMICAL RESEARCH

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

(2016) Gerardo Andrés Cisneros et al.   CHEMICAL REVIEWS

Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications

(2016) Jan Řezáč et al.   CHEMICAL REVIEWS

Communication: Isotopic effects on tunneling motions in the water trimer

(2016) Pablo E. Videla et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion Monte Carlo studies of MB-pol (H2O)2−6 and (D2O)2−6 clusters: Structures and binding energies

(2016) Joel D. Mallory et al.   JOURNAL OF CHEMICAL PHYSICS

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

(2016) Sandeep K. Reddy et al.   JOURNAL OF CHEMICAL PHYSICS

Toward Chemical Accuracy in the Description of Ion–Water Interactions through Many-Body Representations. I. Halide–Water Dimer Potential Energy Surfaces

(2016) Pushp Bajaj et al.   Journal of Chemical Theory and Computation

Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum

(2016) Gregory R. Medders et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mapping membrane activity in undiscovered peptide sequence space using machine learning

(2016) Ernest Y. Lee et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm

(2016) William T. S. Cole et al.   SCIENCE

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism

(2016) J. O. Richardson et al.   SCIENCE

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics

(2015) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

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

Birth and Future of Multiscale Modeling for Macromolecular Systems (Nobel Lecture)

(2014) Michael Levitt   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

(2014) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

(2014) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Demonstrating the Transferability and the Descriptive Power of Sketch-Map

(2013) Michele Ceriotti et al.   Journal of Chemical Theory and Computation

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

(2013) Volodymyr Babin 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

Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase

(2012) Volodymyr Babin et al.   Journal of Physical Chemistry Letters

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Interaction energies of large clusters from many-body expansion

(2011) Urszula Góra et al.   JOURNAL OF CHEMICAL PHYSICS

Simplifying the representation of complex free-energy landscapes using sketch-map

(2011) Michele Ceriotti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

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

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

(2009) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Full-dimensional, ab initio potential energy and dipole moment surfaces for water

(2009) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

The vibrational proton potential in bulk liquid water and ice

(2008) C. J. Burnham et al.   JOURNAL OF CHEMICAL PHYSICS