byun-jinyoung Goto Github PK

graphvampnet

grum

Official Code Repository for the paper "Graph Generation with Diffusion Mixture" (ICML 2024).

gvp-pytorch

Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure

hermnet

Heterogeneous relational message passing networks (HermNet)

hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

hp35

Selecting Features for Markov Modeling: A Case Study on HP35

hpc_drug

A middleware python tool for computational drug discovery on HPC architectures

hybrid_fep-ml

hydrogen-bond-interaction-calculations-for-gromacs-md-simulations

Program to calculate hydrogen bond interactions in MD simulations in Gromacs 5.x or higher, for any system, independent of the Atomistic Force-filed used.

hymd

Massively parallel hybrid particle-field molecular dynamics in Python.

hyres_openmm

icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

iedgedta

Integrated edge information and 1D graph convolutional neural networks for binding affinity prediction

input_ti

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

jax-reaxff

JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields

jax_amber

Estimate the Amber Potential Energy using jax

jraph

A Graph Neural Network Library in Jax

karmadock

keras2torch

lipophilicity-prediction

Code for "Lipophilicity Prediction with Multitask Learning and Molecular Substructures Representation" paper. Machine Learning for Molecules Workshop @ NeurIPS 2020

literaturedl4graph

A comprehensive collection of recent papers on graph deep learning

lss

masterclass-21-5

md-ifp

MD trajectory analysis using protein-ligand Interaction Fingerprints

mdtoolbox

MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories

meld

Modeling with limited data

metadynminer

Package for reading, analysis and visualization of metadynamics HILLS

mfi

plumed mean force integration

mgt