monaaaaaa/MS2-SMILES-AlignNet

💻 Github | 📄 Report (Coming soon...) | 🚀 Demo

The commands below use the glyph package. Install it from the code repository:

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 Library for Deep Learning in Biology and Chemistry.