Comment by whymauri

As someone who has worked on ADMET risk for algorithmically designed drugs, this is a nothing burger.

"Potentially lethal molecules" is a far cry away from "molecule that can be formulated and widely distributed to a lethal effect." It is as detached as "potentially promising early stage treatment" is from "manufactured and patented cure."

I would argue the Verge's framing is worse. "Potentially lethal molecule" captures _every_ feasible molecule, given that anyone who has worked on ADMET is aware of the age-old adage: the dose makeths the poison. At a sufficiently high dose, virtually any output from an algorithmic drug design algorithm, be it combinatorial or 'AI', will be lethal.

Would a traditional, non-neural net algorithm produce virtually the same results given the same objective function and apriori knowledge of toxic drug examples? Absolutely. You don't need a DNN for that, we've had the technology since the 90s.