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.
A graph-based genetic algorithm and generative model/monte carlo tree search for the exploration of chemical space.Chemical science, 10(12):3567–3572
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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.