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(Top) Visualization of Integrated Gradients on a “binding” molecule for logic 1 (must contain a phenyl group). (Bottom) The top eight atoms ranked by attribution score in descending order. This molecule would receive an Attribution AUC of 1.0 for these attributions, because all atoms involved the binding logic (indicated by 1 in the second column) have larger scores than all other atoms (marked 0 in second column).
