FragmentFlow: Reaction Dataset and Partial ReactOT Checkpoint

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Ron Shprints, Juno Nam, Peter Holderrieth
DOI: 10.5281/zenodo.18612165
Cited by: 0

Abstract

We provide the .pkl file for the LargeT1x dataset as well as the checkpoint for Partial ReactOT trained on the dataset with 6 random fragments per reaction.

Fields of Study & Subjects

Computational Drug Discovery Methods Machine Learning in Materials Science History and advancements in chemistry

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
11 February 2026
Language
EN
Document type
Dataset