Build an Open Reaction Database (ORD) dataset of the reactions reported in:
The reference input card holds these facts, the source-data locations and the notes below in machine-readable form.
Every reaction the paper reports with its data: inputs with amounts and roles, conditions, workups, outcomes and provenance, following the ord-curation Skill. Submit one ORD Dataset for the paper; if its data come from several screens or methods, keep them together and say so in the dataset description.
Source: Kwon et al., ACS Omega 2022, doi:10.1021/acsomega.2c05165 (open access, CC-BY-NC-ND 4.0). Task 1 benchmarks a GNN plus Bayesian optimization method on published HTE datasets, taken from the EDBO repository (github.com/b-shields/edbo, MIT). Those datasets come from earlier Doyle/Shields papers and should be checked against ORD before any curation to avoid duplicates. Task 2 is the paper's own experimental data: 22 reaction optimizations (Suzuki-Miyaura 4a-4j, Buchwald-Hartwig 5a-5h, Ullmann 6a-6b, Chan-Lam 7a-7b) run on the authors' HTE platform. It is shown only as SI figures, and the paper says data are available from the corresponding author on request. The Reaxys training data used for the GNN is not redistributable and is out of scope.
Known locations:
Sequential optimization campaigns (algorithm-selected conditions), so each experiment must be recorded individually. Task 1 data likely duplicates existing ORD datasets. Task 2 values exist only in figures unless the authors supply them.
dataset: the ORD Dataset, compressed (.binpb.gz, .pb.gz, .txtpb.gz, .pbtxt.gz or .parquet), citing the DOI above in every reaction's provenance, with no dataset or reaction IDs.sources: a .zip with a README.md (which tables or files each part came from, how structures were checked), the template and spreadsheet or the script or notebook that rebuild the dataset, and validation.txt, the output of ORD's validator (ord-schema 0.8.3) on the dataset file.Open the wishlist card. If it is no longer Available, someone has reserved or started it: coordinate with them or choose another paper. Get the source data only through legitimate channels (the publisher's Supporting Information, the repositories above, or the authors). Submitting the finished dataset to ORD, and ORD's separate Dataset Rewards program, follow ORD's own rules.