Neural Message Passing for Quantum Chemistry

Implementation of different models of Neural Networks on graphs as explained in the article proposed by Gilmer et al. [1].

Installation

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

Installation of rdkit

Running any experiment using QM9 dataset needs installing the rdkit package, which can be done
following the instructions available here

Data

The data used in this project can be downloaded here.

Bibliography

Cite

@Article{Gilmer2017,
  author  = {Justin Gilmer and Samuel S. Schoenholz and Patrick F. Riley and Oriol Vinyals and George E. Dahl},
  title   = {Neural Message Passing for Quantum Chemistry},
  journal = {CoRR},
  year    = {2017}
}

Authors

GitHub

https://github.com/priba/nmp_qc