End-to-End Conditions Generation for High-Throughput Experimentation under Practical Constraints

[bdeadman]

Curated Roche/ETH Zurich industrial HTE datasets for Pd-catalyzed Buchwald–Hartwig amination and Suzuki–Miyaura coupling, including negative-outcome reactions (unusually complete). Preprint: https://doi.org/10.26434/chemrxiv.15005138/v1. Already public on Zenodo (zenodo.org/records/18185850, DOI 10.5281/zenodo.18185850, CC-BY 4.0) as four SURF-format CSVs. Each record has SMILES, catalyst/ligand, base, solvent, temp/time, and HPLC area% as yield proxy.

Conversion: SURF → ORD via Ben's fork (github.com/bdeadman/surf) — upstream not maintained for current ord-schema.