SGRPO expands the utility-diversity Pareto frontier in biomolecular design by using supergroup sampling and leave-one-out diversity rewards combined with utility signals.
Hit and lead discovery with explorative rl and fragment-based molecule generation.Advances in Neural Information Processing Systems, 34:7924–7936
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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.