Wei-Tse Hsu's repositories
boltzmann_generators
A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Boulder
ensemble_md
A python package for performing GROMACS simulation ensembles
advanced_sampling_tutorials
A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS
REMD_analysis
A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
alchemical_metadynamics
A repository for maintaining the simulation files and analysis codes for the JCTC paper of alchemical metadynamics
EXE_analysis
A repository for the development of data analysis tools for expanded ensemble (EXE) simulations
MetaD_EXE_TestSys
A repository for the test systems for the development of alchemical metadynamics
sampling_simulator
A python package for simulating sampling behaviors of enhanced sampling simulations
geometric-vector-perceptron
Implementation of Geometric Vector Perceptron, a simple circuit for 3d rotation equivariance for learning over large biomolecules, in Pytorch. Idea proposed and accepted at ICLR 2021
MD_plotting_toolkit
A repository for the development useful codes for visualizing MD simulation data
NumPyNets
An educational repository for implementing neural networks using NumPy
PyEMMA
🚂 Python API for Emma's Markov Model Algorithms 🚂
wowchemy-hugo-themes
🔥 Hugo website builder, Hugo themes & Hugo CMS. No code, build with widgets! 创建在线课程，学术简历或初创网站。