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Will More Expressive Graph Neural Networks do Better on Generative Tasks?
Moreover, we show that GCPN and GraphAF with advanced GNNs can achieve state-of-the-art results across 17 other non-GNN-based graph generative approaches, such as variational autoencoders and Bayesian optimisation models, on the proposed molecular generative objectives (DRD2, Median1, Median2), which are impor- tant metrics for de-novo molecular design.
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