Ligandformer is a self-attention graph neural network framework that predicts compound properties, outputs attention maps for local structural interpretation, and claims improved robustness and generalization over prior methods.
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Ligandformer: A Graph Neural Network for Predicting Compound Property with Robust Interpretation
Ligandformer is a self-attention graph neural network framework that predicts compound properties, outputs attention maps for local structural interpretation, and claims improved robustness and generalization over prior methods.