What's Changed

• Prediction functional for Graphs by @aditya0by0 in #31
• SDF-based dataset support by @sfluegel05 in #32
• Enhance Augmented Graphs section in README by @aditya0by0 in #34
• Fix PubChem dataset name by @sfluegel05 in #35

Full Changelog: v1.0.0...v1.1.0

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