Using supervised machine learning to build collective variables for accelerated sampling

Predictive collective variable discovery with deep Bayesian models for atomistic systems.

Use Gaussian processes as collective variables in molecular simulations with NAMD. Moved to https://git.sr.ht/~jmbr/colvars-gaussian-processes

Software Suite for Advanced General Ensemble Simulations

A package to find collective variables of dynamical systems by training neural networks

Permutationally invariant networks for enhanced sampling (PINES)

Deep learning for collective variables.

Platform-agnostic OpenMM Forces

Unified Free Energy Dynamics (UFED) simulations with OpenMM

Useful Collective Variables for OpenMM

Python Suite for Advanced General Ensemble Simulations

A unified framework for machine learning collective variables for enhanced sampling simulations

Collective variables library for molecular simulation and analysis programs