most citedGini in a Bottleneck: Sparse Molecular Representations for Graph Convolutional Neural Networks

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stat.ML2021

Improving Molecular Graph Neural Network Explainability with Orthonormalization and Induced Sparsity

Ryan Henderson, Djork-Arné Clevert, Floriane Montanari

Rationalizing which parts of a molecule drive the predictions of a molecular graph convolutional neural network (GCNN) can be difficult. To help, we propose two simple regularizati…