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q-bio.BM2025
FLOWR.root: A flow matching based foundation model for joint multi-purpose structure-aware 3D ligand generation and affinity prediction
Julian Cremer, Tuan Le, Mohammad M. Ghahremanpour +3
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.…
cs.LG2025
Diffusion Generative Modeling on Lie Group Representations
Marco Bertolini, Tuan Le, Djork-Arné Clevert
We introduce a novel class of score-based diffusion processes that operate directly in the representation space of Lie groups. Leveraging the framework of Generalized Score Matchin…