README.md

Message-Passing Neural Network (MPNN)

Message-Passing Neural Network (MPNN) model for predicting molecular properties Implement according to Gilmer et al. https://arxiv.org/abs/1704.01212

Input preparation

• Search bonds (see this)
• Search angles (see this)
• Generate input array (see this)

Prepared files:

• Train
  • Nodes features
  • Edges features input
  • Edges output
• Test
  • Nodes features
  • Edges features input