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Tuan Le

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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
Oct 2025

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

Flowr.root achieves state-of-the-art performance in both unconditional 3D molecule and pocket-conditional ligand generation, producing geometrically realistic, low-strain structures with computational efficiency on established benchmark datasets.

Julian Cremer, Tuan Le, M. Ghahremanpour et al. · 5 citations · ⚡1