SGRPO expands the utility-diversity Pareto frontier in biomolecular design by using supergroup sampling and leave-one-out diversity rewards combined with utility signals.
Three-dimensional convolutional neural networks and a cross- docked data set for structure-based drug design.Journal of chemical information and modeling, 60(9):4200–4215
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Pushing Biomolecular Utility-Diversity Frontiers with Supergroup Relative Policy Optimization
SGRPO expands the utility-diversity Pareto frontier in biomolecular design by using supergroup sampling and leave-one-out diversity rewards combined with utility signals.