Source code and data for our paper "Enhancing Molecule Representations with Molecule-Centric Knowledge Graphs".
(Old Title: "Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations")
Data Preparation:
unzip gode_data.zip
Our code is in the "gode_code" folder.
Here's an overview of the code of corresponding functions:
/m_level_pretrain_and_fine_tune/
/kg_emb/
/k_level_pretrain/
/contrastive_learning/
/m_level_pretrain_and_fine_tune/
We detailed the dataset (MolKG) construction and data process in Appendix B of the paper.
After unzipping it, the folder contains
gode_data/data_process/KG_processed.csv
gode_data/dataset_construction/
Thank you for your interests!