The redoxmers dataset reports maximum absorption wavelengths, reduction potentials against a Li/Li + reference electrode, and solvation free energies computed using DFT for a dataset of 1408 benzothiadiazole derivatives. The molecules in this dataset are screened as candidates for self-reporting redox-active materials for non-aqeuous redox flow batteries. The Markush structure of the benzothiadiazole scaffold, along with all the potential substituents are shown in Figure . We provide simple physicochemical descriptors for each of the substituents. The perovskites dataset reports simulated bandgaps (HSE06 level of theory) for 192 hybrid organic-inorganic perovskite (HOIP) materials. The HOIP candidates of this dataset are designed from a set of 4 different halide anions, 3 different group-IV cations and 16 different organic anions. Electronic and geometric descriptors of the HOIP components are also provided. We characterize the inorganic constituents (anion and cation) by their electron affinity, ionization energy, mass, and electronegativity. Organic components are described by their HOMO and LUMO energies, dipole moment, atomization energy, radius of gyration, and molecular weight. The oer plate datasets comprise 4 high-thoughput screens for oxygen evolution reaction (OER) activity by systematically exploring high-dimensional chemical spaces. The four datasets each contain a discrete library of 2121 catalysts, comprising all unary, binary, ternary and quaternary compositions from unique 6 element sets with 10 at% intervals. The composition systems for each of the four datasets are as follows, a) Mn-Fe-Co-Ni-La-Ce, b) Mn-Fe-Co-Ni-Cu-Ta, c) Mn-Fe-Co-Cu-Sn-Ta, and d) Ca-Mn-Co-Ni-Sn-Sb. During the optimizations, experiment planning strategies traverse the entire standard 6-simplex of catalyst compositions. Stein et al. report only unary, binary, ternary and quaternary compositions from 6 element sets with 10 at% intervals. For the compositions whose overpotentials are not reported in the original dataset, i.e., the quinary and senary compositions, a probabilistic emulator is used to produce a virtual measurement. We do not claim that these extrapolated values are quantitatively accurate with respect to experiment, only that they are reasonable values for overpotentials with respect to measured values. a droplet-based platform with 5 continuous-valued parameters. Four of the parameters (Q AgNO 3 , Q PVA , Q TSC , and Q seed ) are flow rate ratios, where Q i is the ratio between the flow rate of reactant i and the total aqueous flow rate. The fifth parameter, Q total , is the total flow rate. The objective of the optimization is the theoretical absorbance spectrum of triangular prism AgNPs with 50 nm edges and 10 nm heights as calculated by plasmon resonance simulation using discrete dipole scattering. The resulting value is termed the "spectrum score", whose value is to be maximized. The thin films dataset reports the results of a closed-loop machine-learning driven optimization of the stability of lead iodide perovskite materials that suffer from heat-and moisture-induced degradation. The material search space is the five-element space Cs x MA y FA 1-x-y PbI 3 . Thin-film samples are spin-coated before being examined under 85% relative humidity and 85 • C. The objective of this dataset is minimization of the perovskite material's instability index, which is defined as the integrated color change of the films over the accelerated degradation period. The crossed barrel dataset reports the results from a data-driven optimization of 3D printed parts for their mechanical properties (in this case, their toughness). A platform which combines additive manufacturing, robotics, and mechanical testing was employed. The system prints a crossed barrel family of structures, which are supported by n hollow columns with outer radius r and thickness t, twisted at an angle θ. After printing, the structures are subjected to uni-axial compression. The toughness objective is then recorded as the area under the resulting force-displacement curve, and is intended to be maximized. The autoam dataset reports the result of an autonomous optimization of four continuous-valued 3d printing parameters to optimize the geometry of the leading segment of printed lines to target specifications. The objective is termed the "shape score", which measures the similarity between the printed line and the target specifications, and should be maximized. The buchwald datasets comprise 5 datasets which each report the yield of Pd-catalyzed Buchwald-Hartwig amination reactions of aryl halides with 4-methylaniline in the presence of varying isoxazole additives, Pd catalyst ligands, and bases obtained via ultra-high-throughput experimentation. Each of the 5 datasets consists of 792 yield measurements. The reaction scheme and parameter space are shown in Fig. . This surface features a degenerate and pseudo-disconnected global minimum. In 2d, it has global minima at (x 0 , x 1 ) = (7, 11) and (x 0 , x 1 ) = (14, 10). The categorical Camel surface is generalized from the Camel function on continuous domains and features a degenerate and pseudo-disconnected global minimum.