AI RESEARCH
FLOWR.root: A flow matching based foundation model for joint multi-purpose structure-aware 3D ligand generation and affinity prediction
arXiv CS.LG
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ArXi:2510.02578v5 Announce Type: replace-cross We present FLOWR.root, an SE(3)-equivariant flow-matching model for pocket-aware 3D ligand generation with joint potency and binding affinity prediction and confidence estimation. The model s de novo generation, interaction- and pharmacophore-conditional sampling, fragment elaboration and replacement, and multi-endpoint affinity prediction (pIC50, pKi, pKd, pEC50)