3 papers
q-bio.QM2026
Predicting Activity Cliffs for Autonomous Medicinal Chemistry
Michael Cuccarese
Activity cliff prediction - identifying positions where small structural changes cause large potency shifts - has been a persistent challenge in computational medicinal chemistry.…
cs.AI2026
Epistemic Blinding: An Inference-Time Protocol for Auditing Prior Contamination in LLM-Assisted Analysis
Michael Cuccarese
This paper presents epistemic blinding in the context of an agentic system that uses large language models to reason across multiple biological datasets for drug target prioritizat…
cs.LG2025
Virtual Cells: Predict, Explain, Discover
Emmanuel Noutahi, Jason Hartford, Prudencio Tossou +12
Drug discovery is fundamentally a process of inferring the effects of treatments on patients, and would therefore benefit immensely from computational models that can reliably simu…