meilerlab / MolKGNNLinks
MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. conformation-invariance 3. interpretability. MolKGNN uses a novel molecular convolution to leverage the similarity of molecular neighborhood and kernels. It shows superior results in realistic drug discovery dataset…
☆20Updated 2 years ago
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