Laboratoire-De-Chemoinformatique/SynPlanner-data

RetroAgent is a 4B-parameter LLM agent for multi-step retrosynthesis planning. It decomposes a target molecule into commercially available building blocks by searching over an AND-OR graph of molecules and reactions, driven entirely by tool calls.

This is a ReactionT5 pre-trained to predict the reactants of reactions. You can use the demo here.

Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.

Another list focuses on Python stuff related to Chemistry.

Therapeutics Data Commons: 66 AI-ready datasets across 22 drug discovery tasks with 29 leaderboards, covering target identification, molecular generation, ADMET prediction, and clinical trial outcomes (Harvard MIMS, NeurIPS 2021/2024)

A deep learning framework (based on Chainer) with applications in Biology and Chemistry.