A sobering reminder that chemical space is non-linear and unforgiving to generic data augmentation. It effectively highlights why "black box" AI strategies often fail when faced with the delicate reality of molecular structures.
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small changes, big impact in chemistry #podcast #scienceAdded:
Like people spend their entire academic careers trying to understand this data.
Like it's also the reason why we can't do data augmentation, not really in like chemistry, right? We can't just like swap out the scaffold or swap out uh like like a an atom and we we assume that performance will roughly be equal.
It's like, "No, it doesn't doesn't work like that." Like small changes can drastically disrupt the the profile.
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