yannickshaofengsun Goto Github PK

ai-physics-drugdiscovery

my own studied materials and scripts

awesome-graph-generation

awesome-small-molecule-ml

A curated list of resources for machine learning for small-molecule drug discovery

awesome_graph_foundation_models

Accompanied repositories for our paper Graph foundation model

cnn-mpm-denoise

DNCNN model with 3d convolution layer

cosmic

delete

Delete: Directly optimizing lead in protein pockets, including linker design, fragment elaboration, scaffold hopping and side-chain decoration

drugood

OOD Dataset Curator and Benchmark for AI-aided Drug Discovery

e3_diffusion_for_molecules

geometric-gnn-dojo

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

gml2023

Graph Machine Learning course, Xavier Bresson, 2023

graphcl

[NeurIPS 2020] "Graph Contrastive Learning with Augmentations" by Yuning You, Tianlong Chen, Yongduo Sui, Ting Chen, Zhangyang Wang, Yang Shen

graphcl_automated

[ICML 2021] "Graph Contrastive Learning Automated" by Yuning You, Tianlong Chen, Yang Shen, Zhangyang Wang; [WSDM 2022] "Bringing Your Own View: Graph Contrastive Learning without Prefabricated Data Augmentations" by Yuning You, Tianlong Chen, Zhangyang Wang, Yang Shen

m2_algorithme_enveloppe_convexe

Projet d'algorithme M2 data science a Universite d'evry

marcel

[ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles

mdm

MDM

modof

Molecule Optimization via Fragment-based Generative Models

mtgl-admet

pmdm

projet-unsupervise-

Projet M2 cour Apprentissage non supervisee

pytorch-deep-learning

Deep Learning (with PyTorch)

pytorchgeometrictutorial

Pytorch Geometric Tutorials

qsartuna

QSARtuna: QSAR model building with the optuna framework

rdkit

The official sources for the RDKit library

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

uda_repo

uni-mol

Official Repository for the Uni-Mol Series Methods

vnet.pytorch

A PyTorch implementation for V-Net: Fully Convolutional Neural Networks for Volumetric Medical Image Segmentation

yannickshaofengsun

Config files for my GitHub profile.