2 papers
cs.AI2026
Confidence is the key: how conformal prediction enhances the generative design of permeable peptides
Laura van Weesep, Sunay Chankeshwara, Leonardo De Maria +3
Generative models coupled with reinforcement learning (RL), such as REINVENT and PepINVENT, have emerged as a powerful framework for de novo molecular design. During the ideation p…
cs.LG2025
A decoupled alignment kernel for peptide membrane permeability predictions
Ali Amirahmadi, Gökçe Geylan, Leonardo De Maria +3
Cyclic peptides are promising modalities for targeting intracellular sites; however, cell-membrane permeability remains a key bottleneck, exacerbated by limited public data and the…