GraphTRL feeds multiscale weighted colored graphs and persistent images into a dueling deep Q-network and reports small gains on two drug-likeness metrics, not on the claimed binding affinity.
Eisa-score: Element interactive surface area score for protein–ligand binding affinity prediction
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Enhancing Molecular Design through Graph-based Topological Reinforcement Learning
GraphTRL feeds multiscale weighted colored graphs and persistent images into a dueling deep Q-network and reports small gains on two drug-likeness metrics, not on the claimed binding affinity.