[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

[WWW 2022] "SimGRACE: A Simple Framework for Graph Contrastive Learning without Data Augmentation"

Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".

Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)

Representations of atomistic systems.

This repository contains codes and data related to the paper "FunQG: Molecular Representation Learning Via Quotient Graphs". A pre-print version of this paper is currently available at

Literature review into molecular representations, cheminformatics and machine learning in chemistry. Each section has accompanying JupyterLab notebooks exercises, as well as Python classes and utility functions.