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.
180 PAPERS • 1 BENCHMARK
The Long Range Graph Benchmark (LRGB) is a collection of 5 graph learning datasets that arguably require long-range reasoning to achieve strong performance in a given task. The 5 datasets in this benchmark can be used to prototype new models that can capture long range dependencies in graphs.
43 PAPERS • 5 BENCHMARKS
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.
31 PAPERS • 3 BENCHMARKS
The GlassTemp dataset is collected from Polyinfo. It uses monomers as polymer graphs to predict the property of glass transition temperature. The glass transition temperature of the material itself denotes the temperature range over which this glass transition takes place.
2 PAPERS • 1 BENCHMARK
Graph Neural Networks (GNNs) have gained traction across different domains such as transportation, bio-informatics, language processing, and computer vision. However, there is a noticeable absence of research on applying GNNs to supply chain networks. Supply chain networks are inherently graphlike in structure, making them prime candidates for applying GNN methodologies. This opens up a world of possibilities for optimizing, predicting, and solving even the most complex supply chain problems. A major setback in this approach lies in the absence of real-world benchmark datasets to facilitate the research and resolution of supply chain problem using GNNs. To address the issue, we present a real-world benchmark dataset for temporal tasks, obtained from one of the leading FMCG companies in Bangladesh, focusing on supply chain planning for production purposes. The dataset includes temporal data as node features to enable sales predictions, production planning, and the identification of fact
1 PAPER • NO BENCHMARKS YET
hERG is a large-scale biophysics federated molecular dataset related to cardiac toxicity. It consists of 10,572 compounds, with an average of 29.39 nodes and 94.09 edges in each graph.