most citedImproving Predictions of Molecular Properties with Graph Featurisation and Heterogeneous Ensemble Models

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Improving Predictions of Molecular Properties with Graph Featurisation and Heterogeneous Ensemble Models

Michael L. Parker, Samar Mahmoud, Bailey Montefiore +4

We explore a "best-of-both" approach to modelling molecular properties by combining learned molecular descriptors from a graph neural network (GNN) with general-purpose descriptors…