3DReact: geometric deep learning for chemical reactions

Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficiency of predictions o

DataCite Commons2026-03-12 更新110

Advancing chemical reaction prediction in data-scarce drug discovery with active and geometric deep learning

Dataset for the manuscript Advancing chemical reaction prediction in data-scarce drug discovery with active and geometric deep learning

Zenodo2026-06-20 更新10

Geometric deep learning

The dataset is used to demonstrate geometric deep learning on non-Euclidean domains.

DataCite Commons2026-01-07 更新60