Reinforced dynamics for enhanced sampling in large atomic and molecular systems

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

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

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

(2017) Elia Schneider et al.   PHYSICAL REVIEW LETTERS

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

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

Efficient Estimation of Rare-Event Kinetics

(2016) Benjamin Trendelkamp-Schroer et al.   Physical Review X

Deep learning

(2015) Yann LeCun et al.   NATURE

Free Energy Surface Reconstruction from Umbrella Samples Using Gaussian Process Regression

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

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

Temperature-Accelerated Method for Exploring Polymorphism in Molecular Crystals Based on Free Energy

(2011) Tang-Qing Yu et al.   PHYSICAL REVIEW LETTERS

Self-adaptive enhanced sampling in the energy and trajectory spaces: Accelerated thermodynamics and kinetic calculations

(2008) Yi Qin Gao   JOURNAL OF CHEMICAL PHYSICS

Single-sweep methods for free energy calculations

(2008) Luca Maragliano et al.   JOURNAL OF CHEMICAL PHYSICS

Multiple free energies from a single simulation: Extending enveloping distribution sampling to nonoverlapping phase-space distributions

(2008) Clara D. Christ et al.   JOURNAL OF CHEMICAL PHYSICS

The “Hot-Solvent/Cold-Solute” Problem Revisited

(2008) M. Lingenheil et al.   Journal of Chemical Theory and Computation

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

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS