YannickSun's Projects
my own studied materials and scripts
A curated list of resources for machine learning for small-molecule drug discovery
Accompanied repositories for our paper Graph foundation model
DNCNN model with 3d convolution layer
Delete: Directly optimizing lead in protein pockets, including linker design, fragment elaboration, scaffold hopping and side-chain decoration
OOD Dataset Curator and Benchmark for AI-aided Drug Discovery
Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.
Graph Machine Learning course, Xavier Bresson, 2023
[NeurIPS 2020] "Graph Contrastive Learning with Augmentations" by Yuning You, Tianlong Chen, Yongduo Sui, Ting Chen, Zhangyang Wang, Yang Shen
[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
Projet d'algorithme M2 data science a Universite d'evry
[ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles
MDM
Molecule Optimization via Fragment-based Generative Models
Projet M2 cour Apprentissage non supervisee
Deep Learning (with PyTorch)
Pytorch Geometric Tutorials
QSARtuna: QSAR model building with the optuna framework
The official sources for the RDKit library
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
Official Repository for the Uni-Mol Series Methods
A PyTorch implementation for V-Net: Fully Convolutional Neural Networks for Volumetric Medical Image Segmentation
Config files for my GitHub profile.