GNN extension of the chebai library. In this version, Residual gated GraphConvNets and Graph Attention Networks are included. The graph structure can be set by configuration (supported are nodes for atoms, functional groups and a global node). Nodes and edges can be initialized with a range of chemical properties. Random Node Initialization is covered as well.
Contributors
- @aditya0by0 made their first contribution in #4
- @sfluegel05 made their first contribution in #1
Full Changelog: https://github.com/ChEB-AI/python-chebai-graph/commits/v1.0.0
Contributors
sfluegel05 and aditya0by0