GraphINVENT
Published:
GraphINVENT is a platform for graph-based molecular generation using graph neural networks. It can be used for small molecule de novo molecular design and molecular optimization using reinforcement learning.
Code
SynNet
Published:
SynNet is a model for synthetic tree generation using neural networks. The model can be used for synthesizability-constrained molecular design, molecular optimization, and computer-aided synthesis planning.
dl-chem-101
Published:
A repository for various introductory tutorials on deep learning for chemistry.