trott
Joined 10 years ago
Joined 10 years ago
(Disclaimer: I'm the author of a competing approach)
Searching for new small-molecule inhibitors requires going through millions of novel compounds. But AlphaFold3 was evaluated on a dataset that tends to be repetitive: https://olegtrott.substack.com/p/are-alphafolds-new-results-...
Gnina is Vina with its results re-scored by a NN, so the exact same concerns apply.
I'm very optimistic about AI, for the record. It's just that in this particular case, the comparison was flawed. It's the old regurgitation vs generalization confusion: We need a method that generalizes to completely novel drug candidates, but the evaluation was done on a dataset that tends to be repetitive.
The annual survey is very popular in the Rust community. Its results are often used for advocacy. Participation by Rust developers is very high. So what you have is a classic case of a selection bias.
The article was written in 2011, and the trick still seems to work in a 2024 version of GNAT.
> Both "unchecked" Ada and "unsafe" Rust
But the `Conversion` function isn't using `Unchecked_*`. That's the point of the article. The type safety hole is in "safe" Ada.
Ada is not actually type-safe: https://www.enyo.de/fw/notes/ada-type-safety.html
* Top 1% and one of the winners in the biggest ML competition (Department of Homeland Security, $1,500,000 prize fund)
* Created the most cited molecular docking program (45,000 citations), widely used in drug discovery.
https://olegtrott.com