3 papers
q-bio.BM2026
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.LG2026
Leveraging Data Symmetries to Select an Optimal Subset of Training Data under Label Noise
Kumar Shubham, Pavan Karjol, Kiran M K +1
The performance of machine learning models often relies on large labeled datasets; however, data collected from diverse sources can contain label noise. Recent work has shown that,…
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…