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.
Transformer-based molecular optimization beyond matched molecular pairs.Journal of Cheminformatics, 14:18
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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.