UniParser/MolDetv2-YOLO26

Compared to MolDet, our new MolDetv2 model leverages more manually annotated training data, with further optimizations specifically for reducing molecular false detections and improving bounding box regression, achieving stronger performance with a smaller model.

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.

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