Data · dataset · 2026
AtomFlow: Code and Transition1x-derived Data for Generative Prediction of Chemical Reactions in 3D Space
Listed in ScienceDB
This dataset accompanies "AtomFlow: Generative Prediction of Chemical Reactions in 3D Space".
Description
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.
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Code is MIT licensed; derived data retain CC BY 4.0. The full upstream dataset and pretrained checkpoints are not included.
Links
Where it is published
- DOI doi.org/10.57760/sciencedb.011sh ↗
DOI / persistent id · from scidb cn
Catalogue records · 1
- OAI-PMH record scidb.cn/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=10.57760%2… ↗
metadata API · from scidb cn
Topics
- From keywords
- Chemistry · Earth & Environmental Science · Engineering · Humanities · Life Sciences · Social Science
- Inferred from text
- Chemical engineering 74%
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ScienceDB | 10.57760/sciencedb.011sh | 10 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:4004 | enrichment · scidb cn | taxonomy-embedding@1.0.0 | title+keywords+description (74%) |
| concepts[field].local:field:chemistry | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:engineering | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:humanities | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:social-science | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| description | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/description |
| license_text | source · scidb cn | connector:scidb_cn@1.0.0 | |
| publication_date | source · scidb cn | connector:scidb_cn@1.0.0 | |
| title | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/title |