Neural Message Passing for Quantum Chemistry

Implementation of Neural Message Passing as proposed by Justin Gilmer et al. in [1].

Installation

$ pip install -r requirements.txt
$ python main.py

Data

The data used in this project can be downloaded here.

TODO

• Data downloader.
• Main code structure.
• Graph Loader: Graph reader for the common datasets.
• Message function: Reproduce message functions for the state of the art papers.
• Update function: Reproduce the node update functions.
• Readout function: Reproduce readout functions.

Bibliography

• [1] Neural Message Passing for Quantum Chemistry

Authors

• Pau Riba (@priba)
• Anjan Dutta (@AnjanDutta)