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Filipe Menezes

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Open access Jul 2026

FLOWR.ROOT – A flow matching-based foundation model for joint multi-purpose structure-aware 3D ligand generation and affinity prediction

FLOWR.root is presented, an SE(3)-equivariant flow-matching framework that jointly generates high-quality 3D ligands and predicts multi-endpoint binding affinities, demonstrating state-of-the-art performance, efficient domain adaptation, and practical impact across de novo design, scaffold elaboration, and lead optimization workflows.

Julian Cremer, Tuan Le, M. Ghahremanpour et al. · 1 citation