DeePCG: Constructing coarse-grained models via deep neural networks

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics

(2018) Han Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Reinforced dynamics for enhanced sampling in large atomic and molecular systems

(2018) Linfeng Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Multiscale Simulation of Protein Hydration Using the SWINGER Dynamical Clustering Algorithm

(2018) Julija Zavadlav et al.   Journal of Chemical Theory and Computation

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

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Extending pressure-matching to inhomogeneous systems via local-density potentials

(2017) Michael R. DeLyser et al.   JOURNAL OF CHEMICAL PHYSICS

Extending the range and physical accuracy of coarse-grained models: Order parameter dependent interactions

(2017) Jacob W. Wagner et al.   JOURNAL OF CHEMICAL PHYSICS

Neural Network Based Prediction of Conformational Free Energies - A New Route toward Coarse-Grained Simulation Models

(2017) Tobias Lemke et al.   Journal of Chemical Theory and Computation

Neural Network and Nearest Neighbor Algorithms for Enhancing Sampling of Molecular Dynamics

(2017) Raimondas Galvelis et al.   Journal of Chemical Theory and Computation

On the Density Dependence of the Integral Equation Coarse-Graining Effective Potential

(2017) Mohammadhasan Dinpajooh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Many-Body Coarse-Grained Interactions Using Gaussian Approximation Potentials

(2017) S. T. John et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Stochastic Neural Network Approach for Learning High-Dimensional Free Energy Surfaces

(2017) Elia Schneider et al.   PHYSICAL REVIEW LETTERS

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

A coarse-grain force field for RDX: Density dependent and energy conserving

(2016) Joshua D. Moore et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation

(2016) Tanmoy Sanyal et al.   JOURNAL OF CHEMICAL PHYSICS

Exploration, Sampling, And Reconstruction of Free Energy Surfaces with Gaussian Process Regression

(2016) Letif Mones et al.   Journal of Chemical Theory and Computation

The geometry of generalized force matching and related information metrics in coarse-graining of molecular systems

(2015) Evangelia Kalligiannaki et al.   JOURNAL OF CHEMICAL PHYSICS

Exact dynamical coarse-graining without time-scale separation

(2014) Jianfeng Lu et al.   JOURNAL OF CHEMICAL PHYSICS

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

(2014) Robert A. DiStasio et al.   JOURNAL OF CHEMICAL PHYSICS

Free Energy Surface Reconstruction from Umbrella Samples Using Gaussian Process Regression

(2014) Thomas Stecher et al.   Journal of Chemical Theory and Computation

The multiscale coarse-graining method. IX. A general method for construction of three body coarse-grained force fields

(2012) Avisek Das et al.   JOURNAL OF CHEMICAL PHYSICS

Structural transformation in supercooled water controls the crystallization rate of ice

(2011) Emily B. Moore et al.   NATURE

The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials

(2010) Luca Larini et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Mori–Zwanzig formalism as a practical computational tool

(2009) Carmen Hijón et al.   FARADAY DISCUSSIONS

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

(2009) Thomas D. Kühne et al.   Journal of Chemical Theory and Computation

Formation of micelles in aqueous solutions of a room temperature ionic liquid: a study using coarse grained molecular dynamics

(2009) B.L. Bhargava et al.   MOLECULAR PHYSICS

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

The relative entropy is fundamental to multiscale and inverse thermodynamic problems

(2008) M. Scott Shell   JOURNAL OF CHEMICAL PHYSICS

Accurate determination of crystal structures based on averaged local bond order parameters

(2008) Wolfgang Lechner et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations

(2008) Jerry B. Abrams et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water Modeled As an Intermediate Element between Carbon and Silicon†

(2008) Valeria Molinero et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Coarse-grained molecular modeling of non-ionic surfactant self-assembly

(2008) Wataru Shinoda et al.   Soft Matter