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
Exploring Modularity of Agentic Systems for Drug Discovery
Laura van Weesep, Samuel Genheden, Ola Engkvist +1
Large-language models (LLMs) and agentic systems present exciting opportunities to accelerate drug discovery. In this study, we examine the modularity of LLM-based agentic systems…