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.
Sample efficiency matters: a benchmark for practical molecular optimization.Advances in neural information processing systems, 35:21342–21357
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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.