High-throughput experimentation (HTE) data from R. Schlama, J. W. Sin, R. P. Burwood, K. Püntener, R. Bigler and P. Schwaller, "Swarm Intelligence for Chemical Reaction Optimisation", arXiv:2509.11798 (2025), doi:10.48550/arXiv.2509.11798; journal version "Swarm intelligence for chemical reaction optimization", Chem (2026), doi:10.1016/j.chempr.2026.103035. The dataset keeps the paper's two experimental HTE datasets together (989 reactions). Both were run in 1 mL vials in 96-position reaction blocks on a glove-box-enclosed Unchained Labs HTE platform:

SI section and figure numbers refer to the arXiv version.

(1) Pd-catalysed sulfonamide N-arylation of 1-chloro-4-methoxybenzene (10 mg, 70.1 µmol, 1.00 equiv) with benzenesulfonamide (13.8 mg, 1.25 equiv): Pd precursor (0.03 equiv), monophosphine ligand (0.03 equiv), base (2.5 equiv; or NaTFA 1.25 equiv + DBU 1.25 equiv), solvent (150 µL), 70 °C, 18 h. 585 reactions (SI section 7). The authors collected these to build a virtual benchmark on which alpha-PSO and Bayesian optimisation were compared in silico. 96 of them match the Sobol sample the paper used for its landscape analysis, identified by the curator by re-running the authors' Sobol initialisation (seed 9, as in the Suzuki configurations); the paper does not list these reactions, nor how the other 489 were chosen.

(2) Pd-catalysed Suzuki-Miyaura coupling of 3-chloropicolinonitrile (72.2 µmol, 1.00 equiv) with (4,6-dimethoxypyrimidin-5-yl)boronic acid (1.25 equiv): Pd precursor (0.03 equiv), monophosphine ligand (0.03 equiv), base (2.0 equiv), solvent alone (86 reactions) or solvent plus water with SURF solvent fractions 0.75/0.25 (318 reactions; the paper gives no ratio), 70 °C, 20 h. 404 reactions (SI section 8; main-text Figure 6). The campaign started from a 96-reaction Sobol-sampled plate, followed by two optimisation iterations run in parallel by alpha-PSO and by Bayesian optimisation (qNEHVI), with 96 suggestions per method per iteration (alpha-PSO with c_local = 1.5, c_social = 0.5, c_ml = 2.0, chosen after landscape analysis of the Sobol plate; BO with qNEHVI in the Minerva workflow). Unique conditions: 96 in iteration 1, 136 new in iteration 2, 172 new in iteration 3. A condition suggested by both methods, or in both iterations, appears once. Each reaction's notes give its iteration and method, reconstructed from the authors' plate-suggestion files. The total solvent volume is not reported for this campaign and is recorded as an unmeasured amount with the volume fractions.

Reactions were diluted with 4/1 MeCN/H2O (500 µL) and shaken 20 min, and a 50 µL aliquot was analysed by UPLC-MS (Waters ACQUITY UPLC I-Class with QDa). Outcomes are the authors' LC area-percent values. "AP yield" is recorded as an AREA measurement in percent: uncalibrated, with no internal standard, not a quantitative yield. "AP selectivity" is recorded as a CUSTOM SELECTIVITY measurement in percent. AP yield values of 0 are real negative results and are kept. The paper gives no formula for AP selectivity but treats AP yield above AP selectivity as physically impossible (SI section 3.1); the source files nevertheless report AP selectivity 0 for every reaction with AP yield between 0.5% and 5% (105 reactions). These look like a cut-off rather than measured values and are recorded as reported.

The ligand named "P(tBu)3" in both source files is recorded as PtBu3·HBF4 in the sulfonamide reactions and as free P(t-Bu)3 in the Suzuki reactions, following SI Figures 35 and 39. The precursor drawn as "[Pd(dba)3]" in SI Figures 36 and 40 is recorded as Pd2(dba)3, following the SURF files and main-text Figure 6a.

Source data: the authors' SURF files pd_sulfonamide_SURF.csv and pd_suzuki_SURF.csv (github.com/schwallergroup/alphaswarm, data/HTE_datasets, commit 641b258, MIT licence). The SURF files give starting materials and products as SMILES and all other components by name. The curator added structures for the Pd precursors, ligands, bases and solvents. Each was checked three ways: against the structures the authors drew for every component in SI Figures 35/36 (sulfonamide) and 39/40 (Suzuki), against the CAS numbers the same laboratory recorded for these reagents in its companion Minerva data (github.com/schwallergroup/minerva), and against PubChem. Each reaction's notes give its source file and row. Curated for the Open Reaction Database via Tokens for Progress.
