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.
Deepas – chemical language model for the extension of active analogue series.Bioorganic & Medicinal Chemistry, 66:116808
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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.