McPartlon: Structure prediction is a speed-run benchmark compared to de novo design
Matt McPartlon · 🔬They Thought the Model Was Broken — Matt McPartlon & Neil Patil, Chai Discovery · Aug 11, 2026 · at 38:20
Matt McPartlon, co-founder of Chai Discovery, explains the validation differences between structure prediction and de novo molecular design.
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“The nice thing about structure prediction is there is a ground truth that you can compare against. For design, you, don't really have that. You're like, here's some new, like disease molecule. Give me a binder for that. And like, if you want to know if this thing really binds you have to send it off to the lab and wait a while. For structure prediction, you can be like, all right, the model hasn't seen this sequence before. It's never seen anything close. Does it actually like fold up into the correct shape? And we can just kind of hold that out of the dataset and check. So I think I've always thought of structure prediction as this really nice speed run kind of benchmark to like validate ideas on.”
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