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

Overview

Knowledge-enhanced Contrastive Learning (KCL)

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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

Model_architecture


Result

Main Result

To-do List

  • Usage
  • Requirements
  • Data
  • Pretrained Model
  • Parameter
  • Running
  • Acknowledgements
  • Cite
Owner
Fangyin
Fangyin
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