“We have this kind of like Thompson sampling level approach where we come up with an optimization function… we think that's part of it is that was like a really good starting point”

Ian Quigley, Leash Bio · Latent Space: The AI Engineer Podcast · Lab-in-the-Loop at Compute Speed - Ian Quigley, Leash Bio

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What was described

Use a Thompson sampling-style optimization function to design chemical libraries that target drug-likeness, binding, and ADMET properties

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“You say, okay, of all the chemicals that I could make given my geometry, I don't want to make that many… you basically set up and generate a bunch of synthetic libraries and then you score them on this optimization function”
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“We can actually interpret where Hermes thinks the binding pocket is... it was looking at short sequences away from the functional part”
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