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/ATM_MerckSet
The structural and input files for ATM RBFE on Mecrk Dataset
Byun-jinyoung/Awesome-Masked-Autoencoders
A collection of literature after or concurrent with Masked Autoencoder (MAE) (Kaiming He el al.).
Byun-jinyoung/biobb
Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools.
Byun-jinyoung/datamol
Molecular Processing Made Easy.
Byun-jinyoung/DBMD
Deep Boosted Molecular Dynamics
Byun-jinyoung/DiffDock-PP
Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)
Byun-jinyoung/DRew
Byun-jinyoung/DynamicBind
repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
Byun-jinyoung/EnzyKR
The official code for EnzyKR
Byun-jinyoung/EquiScore
Byun-jinyoung/FCAM
Byun-jinyoung/GearNet
GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)
Byun-jinyoung/GIGN
Byun-jinyoung/GruM
Official Code Repository for the paper "Graph Generation with Diffusion Mixture" (ICML 2024).
Byun-jinyoung/HyMD
Massively parallel hybrid particle-field molecular dynamics in Python.
Byun-jinyoung/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
Byun-jinyoung/KarmaDock
Byun-jinyoung/MD-IFP
MD trajectory analysis using protein-ligand Interaction Fingerprints
Byun-jinyoung/MGT
Byun-jinyoung/mlcolvar
A unified framework for machine learning collective variables for enhanced sampling simulations
Byun-jinyoung/NeuralForceField
Neural Network Force Field based on PyTorch
Byun-jinyoung/NeuralPLexer
NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
Byun-jinyoung/painn-jax
PaiNN in jax
Byun-jinyoung/papers_for_protein_design_using_DL
List of papers about Proteins Design using Deep Learning
Byun-jinyoung/pAPRika
Advanced toolkit for binding free energy calculations
Byun-jinyoung/piston
Evaluating Protein Binding Interfaces with Transformer Networks
Byun-jinyoung/posecheck
Pose checks for 3D Structure-based Drug Design methods
Byun-jinyoung/SurfGen
SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation
Byun-jinyoung/TPI_deepTDA
Byun-jinyoung/xla
Enabling PyTorch on XLA Devices (e.g. Google TPU)