Pinned Repositories
biophys_analysis
Modules for processing molecular dynamics trajectories
cuLocalOutlierFactor
LocalOutlierFactor outlier detection implemented with cuml on GPU
ddmd
Local implementation of DeepDriveMD
deepdrivemd
DeepDriveMD implemented with Colmena
entk_cvae_md
A script that runs Molecular Dynamics simulations under supervision of Machine Learning model on Summit@ORNL through Radical toolkit.
EVB-amber
A python wrapper for setting up Empirical Valence Bond method with Amber
evb_omm
Empirical Valance Bond (EVB) calculation implemented with OpenMM
hengma1001.github.io
Personal website
llm-scripts
md_setup
hengma1001's Repositories
hengma1001/biophys_analysis
Modules for processing molecular dynamics trajectories
hengma1001/deepdrivemd
DeepDriveMD implemented with Colmena
hengma1001/llm-scripts
hengma1001/md_setup
hengma1001/bvbrc_docking
hengma1001/deepdrivewe
Implementation of WESTPA using Colmena
hengma1001/dft_colmena
hengma1001/DiffDock
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
hengma1001/diffusion_3d
hengma1001/dotfiles
awdeorio's favorite dot files
hengma1001/e3nn
A modular framework for neural networks with Euclidean symmetry
hengma1001/e3nn_md
hengma1001/EqV_MD
A equivariant MD surrogate model predicting molecular dynamics.
hengma1001/esm-utils
hengma1001/esmfold_ppi
hengma1001/fold_colmena
hengma1001/globus_remote_md
hengma1001/langchain_argo
hengma1001/LangSim
Application of Large Language Models (LLM) for computational materials science
hengma1001/llm_literature
hengma1001/llps_analysis
hengma1001/mdensemble
Run molecular dynamics ensemble simulations in parallel using OpenMM.
hengma1001/mol_diffusion
hengma1001/mol_emb
hengma1001/MS-python-package-template
Template for Python Projects
hengma1001/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
hengma1001/parsl_object_registry
Registry system for managing the lifetime of expensive objects across different calls to workflow functions
hengma1001/python-template
Python package template
hengma1001/SimAgent
hengma1001/uvadlc_notebooks
Repository of Jupyter notebook tutorials for teaching the Deep Learning Course at the University of Amsterdam (MSc AI), Fall 2023