The Open Graph Benchmark (OGB) is a collection of realistic, large-scale, and diverse benchmark datasets for machine learning on graphs.
813 PAPERS • 16 BENCHMARKS
…Based on the PubChemQC, we define a meaningful ML task of predicting DFT-calculated HOMO-LUMO energy gap of molecules given their 2D molecular graphs. Moreover, predicting the quantum chemical property only from 2D molecular graphs without their 3D equilibrium structures is also practically favorable.
15 PAPERS • 1 BENCHMARK