Latent Space · Monday, October 26, 2026
Ian Quigley of LeashBio discusses the development of a full environment and eval for AI agents tackling structure-activity relationship problems in drug discovery. Using pre-measured experimental data, agents are given a budget of 100 molecules to find the best binder, allowing researchers to evaluate scientific decision-making at scale.
“The flagship problem that we spent a long time over the past couple of months on is a structure activity relationship problem. And the idea there is like, okay, I've got some molecules and I know that maybe they bind to this protein that I want them to. How do I change them to make them better?”
“And so what we do is we take an agent, like a language model, and then we say, here's a catalog that you could look at. You have a budget of 100 molecules. We're not going to tell you anything except the target and go find the best binder you can.”