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I-Shaped Developer
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Graphium: Scaling molecular GNNs to infinity.
Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
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Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"
Retrosynthesis Prediction by Learning the Local Chemical Reactivity with Nonlocal Attention
Modern Hopfield Network (MHN) for template relevance prediction
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