ZINC is a free database of commercially-available compounds for virtual screening. ZINC contains over 230 million purchasable compounds in ready-to-dock, 3D formats. ZINC also contains over 750 million purchasable compounds that can be searched for analogs.
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MoleculeNet is a large scale benchmark for molecular machine learning. MoleculeNet curates multiple public datasets, establishes metrics for evaluation, and offers high quality open-source implementations of multiple previously proposed molecular featurization and learning algorithms (released as part of the DeepChem open source library). MoleculeNet benchmarks demonstrate that learnable representations are powerful tools for molecular machine learning and broadly offer the best performance.
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OGB Large-Scale Challenge (OGB-LSC) is a collection of three real-world datasets for advancing the state-of-the-art in large-scale graph ML. OGB-LSC provides graph datasets that are orders of magnitude larger than existing ones and covers three core graph learning tasks -- link prediction, graph regression, and node classification.
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The Tox21 data set comprises 12,060 training samples and 647 test samples that represent chemical compounds. There are 801 "dense features" that represent chemical descriptors, such as molecular weight, solubility or surface area, and 272,776 "sparse features" that represent chemical substructures (ECFP10, DFS6, DFS8; stored in Matrix Market Format ). Machine learning methods can either use sparse or dense data or combine them. For each sample there are 12 binary labels that represent the outcome (active/inactive) of 12 different toxicological experiments. Note that the label matrix contains many missing values (NAs). The original data source and Tox21 challenge site is https://tripod.nih.gov/tox21/challenge/.
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Cylinder in Crossflow is a synthetic dataset that involves unsteady laminar flow past a cylinder that generates vortex shedding pattern known as a von Kármán vortex street. The governing equations for this system are the incompressible Navier-Stokes equations. The cylinder has a diameter of 1 and the free stream velocity is 1. The kinematic viscosity $\nu$ is varied such that the Reynolds number is between 100 and 400. Symmetry boundary conditions are applied at the top and bottom edges of the domain and an open pressure boundary condition is applied at the outlet. Solutions are generated on the unstructured mesh of 6384 quad elements.
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This dataset are about Nafion 112 membrane standard tests and MEA activation tests of PEM fuel cell in various operation condition. Dataset include two general electrochemical analysis method, Polarization and Impedance curves. In this dataset, effect of different pressure of H2/O2 gas, different voltages and various humidity conditions in several steps are considered. Behavior of PEM fuel cell during distinct operation condition tests, activation procedure and different operation condition before and after activation analysis can be concluded from data. In Polarization curves, voltage and power density change as a function of flows of H2/O2 and relative humidity. Resistance of the used equivalent circuit of fuel cell can be calculated from Impedance data. Thus, experimental response of the cell is obvious in the presented data, which is useful in depth analysis, simulation and material performance investigation in PEM fuel cell researches.
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