A game theoretic approach to explain the output of any machine learning model.

🤖 Python examples of popular machine learning algorithms with interactive Jupyter demos and math being explained

tensorflow2中文教程，持续更新(当前版本:tensorflow2.0)，tag: tensorflow 2.0 tutorials

links to conference publications in graph-based deep learning

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.

Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.

Repository for MolFormer

Tutorials to learn how to work with the RDKit

A modular, easy to extend GFlowNet library

rdkit总结与实践

Code for the tutorial/review paper for RL-based-fine-tuniing. In this code, we especially focus on the design of biological sequences like DNA (enhancers) and RNA (UTRs) design.

t-sne visualization of mnist images when feature is represented by raw pixels and cnn learned feature

使用DGL和pytorch实现metapath2vec

Code of our IJCAI2021 paper: "Learning Attributed Graph Representation with Communicative Message Passing Transformer"

code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"

Compilation of models created to learn + generate molecular structures.

Molecular Fingerprinting using Convolutional Neural Networks