On Graph Neural Network Ensembles for Large-Scale Molecular Property Prediction

06/29/2021 ∙ by Edward Elson Kosasih, et al. ∙ 29

In order to advance large-scale graph machine learning, the Open Graph Benchmark Large Scale Challenge (OGB-LSC) was proposed at the KDD Cup 2021. The PCQM4M-LSC dataset defines a molecular HOMO-LUMO property prediction task on about 3.8M graphs. In this short paper, we show our current work-in-progress solution which builds an ensemble of three graph neural networks models based on GIN, Bayesian Neural Networks and DiffPool. Our approach outperforms the provided baseline by 7.6 prediction, we can identify molecules whose HOMO-LUMO gaps are harder to predict (with Pearson's correlation of 0.5181). We anticipate that this will facilitate active learning.

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