The GitHub repository for "Constrained Exploration via Reflected Replica Exchange Stochastic Gradient Langevin Dynamics", ICML 2024
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Updated
May 25, 2024 - Python
The GitHub repository for "Constrained Exploration via Reflected Replica Exchange Stochastic Gradient Langevin Dynamics", ICML 2024
A python package for performing GROMACS simulation ensembles
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
A python package for simulating sampling behaviors of enhanced sampling simulations
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 repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS
A parallel molecular dynamics simulation algorithm for studying the thermal stability of nanoalloys.
Examples of several Markov Chain Monte Carlo methods such as t walk, emcee,Hamiltonian MC, Parallel Tempering HMC applied to UQ in ODEs
A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
Variance reduction in energy estimators accelerates the exponential convergence in deep learning (ICLR'21)
Replica Exchange Molecular Dynamics (GSoC 2022 Project)
Simple replica-exchange Langevin dynamics in Fortran 95 that samples from a one-dimensional multi-stable potential surface.
Replica Exchange Monte Carlo using PyStan2
MC3 RWMH using MPI.
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