Hojae Choi's repositories
KDD-Cup21-PCQM4M
codes for KDD Cup 21 PCQM4M competetion.
awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
awesome-molecular-docking
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
awesome-python-chemistry
A curated list of Python packages related to chemistry
awesome-small-molecule-ml
A curated list of resources for machine learning for small-molecule drug discovery
DeepAttentionPan
my version of DAP
deeplearning-biology
A list of deep learning implementations in biology
FS-Mol
FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of protein targets. The dataset is presented with a model evaluation benchmark which aims to drive few-shot learning research in the domain of molecules and graph-structured data.
geom
GEOM: Energy-annotated molecular conformations
Geometry-Deep-Learning-for-Drug-Discovery-and-Life-Science
Geometry Deep Learning for Drug Discovery and Life Science
hojae-m-choi
Config files for my GitHub profile.
hojae-m-choi.github.io
github page for hojae choi
MolKGNN
MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. conformation-invariance 3. interpretability. MolKGNN uses a novel molecular convolution to leverage the similarity of molecular neighborhood and kernels. It shows superior results in realistic drug discovery datasets.
PaddleHelix
Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集
PepFun
Bioinformatics and Cheminformatics protocols for peptide analysis
SG4SVI
The implementation of the "Smoothed Gradients for Stochastic Variational Inference", Mandt S. and Blei D, 2014, NIPS. This project is based on the project of blei-lab/onlineldavb (https://github.com/blei-lab/onlineldavb)
TankBind
Open source code for TankBind. Galixir Tenchnologies
torchdrug
A powerful and flexible machine learning platform for drug discovery