Pinned Repositories
2023-1st-AI-assisted-drug-discovery-SNU
Lecture materials for AI-assissted-drug-discovery
3D-geometric-deep-learning-in-drugs
3D-geometric-deep-learning-in-drugs
Adan-pytorch
Implementation of the Adan (ADAptive Nesterov momentum algorithm) Optimizer in Pytorch
adaptiveumbrella
Adaptive umbrella sampling in Python
alignn
Atomistic Line Graph Neural Network
alphafold
Install alphafold on the local machine, get out of docker.
alphafold2
To eventually become an unofficial Pytorch implementation / replication of Alphafold2, as details of the architecture get released
alphafold2-multiprocessing
Use AlphaFold by Deep Mind in Batch Mode + Multiprocessing
educational
openmm-pulling
Pulling Simulation and Smoothing
Byun-jinyoung's Repositories
Byun-jinyoung/bgflow
Boltzmann Generators and Normalizing Flows in PyTorch
Byun-jinyoung/BioSimSpaceTutorials
Byun-jinyoung/BKiT
Byun-jinyoung/ColabFold
Making Protein folding accessible to all!
Byun-jinyoung/Comp_Chem
Byun-jinyoung/DeepLearningExamples
Deep Learning Examples
Byun-jinyoung/deepmind-research
This repository contains implementations and illustrative code to accompany DeepMind publications
Byun-jinyoung/DiffSBDD
A Euclidean diffusion model for structure-based drug design.
Byun-jinyoung/EGNN-DGL
An implementation of the Equivariant Graph Neural Network (EGNN) layer type for DGL-PyTorch.
Byun-jinyoung/enhanced-sampling-tmem175
Repository for running and assessing enhanced sampling simulations of TMEM175
Byun-jinyoung/espaloma
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Byun-jinyoung/Force-Fields
Des-Amber Force Fields
Byun-jinyoung/Gervasio-Protein-Dynamics
A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
Byun-jinyoung/HermNet
Heterogeneous relational message passing networks (HermNet)
Byun-jinyoung/HyRes_OpenMM
Byun-jinyoung/masterclass-21-5
Byun-jinyoung/openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Byun-jinyoung/openmm-torch
OpenMM plugin to define forces with neural networks
Byun-jinyoung/openmm_ramd
Allows one to run RAMD simulations in OpenMM
Byun-jinyoung/papers
Material from papers from KULL centre
Byun-jinyoung/PointVS
SE(3)-equivariant point cloud networks for virtual screening
Byun-jinyoung/postmetad
Python package for post-processing PLUMED metadynamics and OPES simulations.
Byun-jinyoung/REMD-Scheduler
Computes the optimum temperatures to use in an REMD simulation.
Byun-jinyoung/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
Byun-jinyoung/Survey_AI_Drug_Discovery
Byun-jinyoung/waterkit
Tool to predict water molecules placement and energy in ligand binding sites
Byun-jinyoung/westpa
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
Byun-jinyoung/westpa2_tutorials
Advanced tutorials for WESTPA 2.0
Byun-jinyoung/westpa_tutorials
Tutorials and additional documentation for the WESTPA suite
Byun-jinyoung/ZAP_RNA