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.
Analyzing learned molecular representations for property prediction
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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.