MolWorld expands a molecule-transfer graph using a world model to discover high-property molecules that maintain strong structural connectivity to known compounds for actionable optimization.
Graph convolutional policy network for goal-directed molecular graph generation.Advances in neural information processing systems, 31
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SGRPO is a GRPO-style framework that constructs set-level diversity rewards via supergroup sampling and leave-one-out redistribution to expand the utility-diversity Pareto frontier in biomolecular design tasks.
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MolWorld: Molecule World Models for Actionable Molecular Optimization
MolWorld expands a molecule-transfer graph using a world model to discover high-property molecules that maintain strong structural connectivity to known compounds for actionable optimization.
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Pushing Biomolecular Utility-Diversity Frontiers with Supergroup Relative Policy Optimization
SGRPO is a GRPO-style framework that constructs set-level diversity rewards via supergroup sampling and leave-one-out redistribution to expand the utility-diversity Pareto frontier in biomolecular design tasks.