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

Related tags

Deep Learning knowledge-graph molecular mpnn-model
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
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Comments
  • The file 'pretrain.py' and 'Set2Set_0910_2302_78000th_epoch.pkl' are missing.

    The file 'pretrain.py' and 'Set2Set_0910_2302_78000th_epoch.pkl' are missing.

    The KEY python script pretrain.py is missing. I found a file named pretrain.py in code/data/pretrain.py. But obviously, it is not the one for pre-training the model.

    In addition, could you provide the pre-trained model weightSet2Set_0910_2302_78000th_epoch.pkl so that I can start with fine-tuning? https://github.com/ZJU-Fangyin/KCL/blob/004f5681b77e4e75c791c909696fdb8a208501a2/code/script/finetune.sh#L8

    opened by ZillaRU 2
  • Please release the code (and data)

    Please release the code (and data)

    Thanks for making the code (and data) available. Github now only provides a zip file to download if the code is released. Please release the code. Thanks.

    opened by dtchang 1
Owner
Fangyin
Fangyin
GitHub
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