2026-10-13T09:35:06Z https://www.scidb.cn/oai

10.57760/sciencedb.011sh 2026-09-08T16:39:49Z

2026-09-08 AtomFlow: Code and Transition1x-derived Data for Generative Prediction of Chemical Reactions in 3D Space doi:10.57760/sciencedb.011sh en This dataset accompanies "AtomFlow: Generative Prediction of Chemical Reactions in 3D Space". It contains source code for preprocessing, training, inference and evaluation, and a Transition1x-derived subset of 10,000 reactions. Paired reactant, product and transition-state structures are provided in SDF format with 8,000 training, 1,000 validation and 1,000 test reactions. Split indices and preprocessing instructions are included. Structures were selected from Transition1x and converted using RDKit. Source: Schreiner et al., Transition1x, doi:10.6084/m9.figshare.19614657.v4; associated article: doi:10.1038/s41597-022-01870-w. Code is MIT licensed; derived data retain CC BY 4.0. The full upstream dataset and pretrained checkpoints are not included. Chemical reaction prediction; Flow model; Atom conservation Enji Li Siyu Hu Xiao Tian Wentao Zhang Tao Liu Linwang Wang Weile Jia PUBLIC https://api.github.com/licenses/mit dataset Science Data Bank