MC3 RWMH using MPI.

Replica Exchange Monte Carlo using PyStan2

Simple replica-exchange Langevin dynamics in Fortran 95 that samples from a one-dimensional multi-stable potential surface.

Replica Exchange Molecular Dynamics (GSoC 2022 Project)

Variance reduction in energy estimators accelerates the exponential convergence in deep learning (ICLR'21)

A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations

Examples of several Markov Chain Monte Carlo methods such as t walk, emcee,Hamiltonian MC, Parallel Tempering HMC applied to UQ in ODEs

A parallel molecular dynamics simulation algorithm for studying the thermal stability of nanoalloys.

This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.

A python package for simulating sampling behaviors of enhanced sampling simulations

The GitHub repository for "Constrained Exploration via Reflected Replica Exchange Stochastic Gradient Langevin Dynamics", ICML 2024

A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

A python package for performing GROMACS simulation ensembles