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Wei-Tse Hsu's Projects

advanced_sampling icon advanced_sampling

A repository for developing simple data analysis methods and illustration of advanced sampling methods used in MD simulations

advanced_sampling_tutorials icon advanced_sampling_tutorials

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

alchemical_metadynamics icon alchemical_metadynamics

A repository for maintaining the simulation files and analysis codes for the JCTC paper of alchemical metadynamics

boltzmann_generators icon boltzmann_generators

A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Boulder

csci_swe4s icon csci_swe4s

A GitHub repository for the CSCI class at CU Boulder: Software Engineering for Scientists

diffnets icon diffnets

Self-supervised neural nets to understand protein mutations

ensemble_md icon ensemble_md

A python package for performing GROMACS simulation ensembles

exe_analysis icon exe_analysis

A repository for the development of data analysis tools for expanded ensemble (EXE) simulations

geometric-vector-perceptron icon 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

metad_exe_testsys icon metad_exe_testsys

A repository for the test systems for the development of alchemical metadynamics

plcc_prep icon plcc_prep

A repository for backing of simulation input files.

pyemma icon pyemma

🚂 Python API for Emma's Markov Model Algorithms 🚂

remd_analysis icon remd_analysis

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

sampling_simulator icon sampling_simulator

A python package for simulating sampling behaviors of enhanced sampling simulations

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