Proposal

Main paper can be found here.

  • ML based method to predict energy solutions from the Schroedinger equation
  • Use symmetry adapted atomic orbitals + graph neural networks as their architecture for this purpose
  • This architecture is called as OrbNet

Summary

  • This is a regression model that is being learnt through DL techniques
  • Regression targets themselves are quantum mechanical energies
  • the GNN model will have edge and node attention built into it