2026-10-09T21:45:56Z https://api.figshare.com/v2/oai

oai:figshare.com:article/31338676 2026-09-28T07:01:47Z category_137 category_141 category_854 portal_81 item_type_3 month_year_09_2026

UniTS-Lib and model weights for UniTS-Gen Li-Cheng Xu (23057158) Junyi An (23057161) Weiqi Liu (23057164) Yun-Fei Shi (23057167) Chong-Lei Ji (23057170) Fenglei Cao (23057173) Yuan Qi (20693691) Cheminformatics Computational Chemistry Physical Organic Chemistry deep learning transition state diffusion model reaction mechanism This repository provides: 1. UniTS-Lib dataset; 2. processed [3+2] DA reaction TS dataset; 3. Transition1x dataset; 4. model weight checkpoint files for UniTS-Gen 2026-09-28T07:01:47Z Dataset Dataset 10.6084/m9.figshare.31338676.v1 https://figshare.com/articles/dataset/UniTS-Lib_and_model_weights_for_UniTS-Gen/31338676 CC BY 4.0