Targeted free energy estimation via learned mappings

Improved protein structure prediction using potentials from deep learning

(2020) Andrew W. Senior et al.   NATURE

Solving Statistical Mechanics Using Variational Autoregressive Networks

(2019) Dian Wu et al.   PHYSICAL REVIEW LETTERS

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

(2019) Frank Noé et al.   SCIENCE

Neural Importance Sampling

(2019) Thomas Müller et al.   ACM TRANSACTIONS ON GRAPHICS

Controlling Cargo Trafficking in Multicomponent Membranes

(2018) Tine Curk et al.   NANO LETTERS

Residual and Destroyed Accessible Information after Measurements

(2018) Rui Han et al.   PHYSICAL REVIEW LETTERS

Neural Network Renormalization Group

(2018) Shuo-Hui Li et al.   PHYSICAL REVIEW LETTERS

A general reinforcement learning algorithm that masters chess, shogi, and Go through self-play

(2018) David Silver et al.   SCIENCE

Mastering the game of Go with deep neural networks and tree search

(2016) David Silver et al.   NATURE

How van der Waals interactions determine the unique properties of water

(2016) Tobias Morawietz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Human-level control through deep reinforcement learning

(2015) Volodymyr Mnih et al.   NATURE

Predictive Self-Assembly of Polyhedra into Complex Structures

(2012) P. F. Damasceno et al.   SCIENCE

Good Practices in Free-Energy Calculations

(2010) Andrew Pohorille et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Using bijective maps to improve free-energy estimates

(2009) A. M. Hahn et al.   PHYSICAL REVIEW E

Statistically optimal analysis of samples from multiple equilibrium states

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

Adaptive methods for sequential importance sampling with application to state space models

(2008) Julien Cornebise et al.   STATISTICS AND COMPUTING

Adaptive importance sampling in general mixture classes

(2008) Olivier Cappé et al.   STATISTICS AND COMPUTING