Neural mode jump Monte Carlo

Deep-neural-network solution of the electronic Schrödinger equation

(2020) Jan Hermann et al.   Nature Chemistry

A high-bias, low-variance introduction to Machine Learning for physicists

(2019) Pankaj Mehta et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Targeted Adversarial Learning Optimized Sampling

(2019) Jun Zhang et al.   Journal of Physical Chemistry Letters

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

(2019) Frank Noé et al.   SCIENCE

Ensembler: Enabling High-Throughput Molecular Simulations at the Superfamily Scale

(2016) Daniel L. Parton et al.   PLoS Computational Biology

Constant-pH Hybrid Nonequilibrium Molecular Dynamics–Monte Carlo Simulation Method

(2015) Yunjie Chen et al.   Journal of Chemical Theory and Computation

A rare event sampling method for diffusion Monte Carlo using smart darting

(2012) K. Roberts et al.   JOURNAL OF CHEMICAL PHYSICS

Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation

(2011) J. P. Nilmeier et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Replica exchange with nonequilibrium switches

(2009) A. J. Ballard et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Statistically optimal analysis of samples from multiple equilibrium states

(2008) Michael R. Shirts et al.   JOURNAL OF CHEMICAL PHYSICS