Hierarchical Generation of Molecular Graphs using Structural Motifs

Understand

Graph generation techniques are increasingly being adopted for drug discovery.

• Previous graph generation approaches have utilized relatively small molecular building blocks such as atoms or simple cycles, limiting their effectiveness to smaller molecules.
• Indeed, as we demonstrate, their performance degrades significantly for larger molecules.
• In this paper, we propose a new hierarchical graph encoder-decoder that employs significantly larger and more flexible graph motifs as basic building blocks.