https://github.com/kmheckel/mpnn_qc

Quantum Chemistry using GNNs
https://github.com/kmheckel/mpnn_qc

graph-neural-networks machine-learning quantum-chemistry transformer

Last synced: about 2 months ago
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Quantum Chemistry using GNNs

• Host: GitHub
• URL: https://github.com/kmheckel/mpnn_qc
• Owner: kmheckel
• Created: 2024-02-05T14:35:04.000Z (over 1 year ago)
• Default Branch: main
• Last Pushed: 2024-03-27T16:02:34.000Z (about 1 year ago)
• Last Synced: 2024-03-28T12:28:53.009Z (about 1 year ago)
• Topics: graph-neural-networks, machine-learning, quantum-chemistry, transformer
• Language: Jupyter Notebook
• Homepage:
• Size: 14 MB
• Stars: 1
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# MPNN_QC

Quantum Chemistry using GNNs. This repository contains the implementation of the GNNs in the paper: https://arxiv.org/pdf/1704.01212.pdf.