Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]

Last update: Dec 26, 2022

Overview

Knowledge-enhanced Contrastive Learning (KCL)

Molecular Contrastive Learning with Chemical Element Knowledge Graph [ AAAI 2022 ].

We construct a Chemical Element Knowledge Graph (KG) to summarize microscopic associations between elements and propose a novel Knowledge-enhanced Contrastive Learning (KCL) framework for molecular representation learning.

Model Architecture

Result

To-do List

Owner

Fangyin

GitHub Repository

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