Derk Kooi
@derkkooi.bsky.social
Senior Researcher @ Microsoft Research AI for Science
Bestuurslid @kwakzalverij.nl
Rabbit fan
Lost quantum chemist working in AI
Views are my own and do not necessarily reflect those of my employer!
Bestuurslid @kwakzalverij.nl
Rabbit fan
Lost quantum chemist working in AI
Views are my own and do not necessarily reflect those of my employer!
Alles Gute zum Geburtstag! At least if my German is not horribly off.
December 2, 2024 at 10:06 AM
Alles Gute zum Geburtstag! At least if my German is not horribly off.
Add another zero if it also does multi reference?
a cartoon snail with a red shell is sitting on a sidewalk .
Alt: a cartoon snail with a red shell is waving to you.
media.tenor.com
November 24, 2024 at 8:46 AM
Add another zero if it also does multi reference?
Beautiful, this asks for a "don't talk to me or my son ever again" meme.
November 23, 2024 at 10:38 AM
Beautiful, this asks for a "don't talk to me or my son ever again" meme.
I should buy that book. 🤔
November 21, 2024 at 9:16 AM
I should buy that book. 🤔
Yes, this I absolutely agree with. The data isn't there to learn this. In a way this experiment is weird in that one usually tries to generalize from less to more atoms and not the other way round.
November 18, 2024 at 4:06 PM
Yes, this I absolutely agree with. The data isn't there to learn this. In a way this experiment is weird in that one usually tries to generalize from less to more atoms and not the other way round.
It has a more complicated PES in the equilibrium region, but I wouldn't call that less smooth, I think. A simple MLP of the internuclear distance would easily fit it in any case. The question is if that's the case for the MLIP models as well, though.
November 18, 2024 at 4:05 PM
It has a more complicated PES in the equilibrium region, but I wouldn't call that less smooth, I think. A simple MLP of the internuclear distance would easily fit it in any case. The question is if that's the case for the MLIP models as well, though.
Cr2 is hard from the quantum chemistry perspective, but is it the same from a force field perspective? Sure there is this weird decay, but a function of R is a function of R.
November 18, 2024 at 12:16 AM
Cr2 is hard from the quantum chemistry perspective, but is it the same from a force field perspective? Sure there is this weird decay, but a function of R is a function of R.
I guess the issue here is that if you train on MD data, which I think is usually the case (?), one simply doesn't see these distances. Perhaps systematically exploring also high energy regions in the PES could alleviate this?
November 17, 2024 at 1:51 PM
I guess the issue here is that if you train on MD data, which I think is usually the case (?), one simply doesn't see these distances. Perhaps systematically exploring also high energy regions in the PES could alleviate this?
"Overgangsfase"? Dit was in the good old days sowieso veel normaler, met één app posten op alle sociale media.
November 17, 2024 at 11:54 AM
"Overgangsfase"? Dit was in the good old days sowieso veel normaler, met één app posten op alle sociale media.
Too dark? I don't know what the level of darkness tolerated on bluesky is yet.
November 16, 2024 at 6:59 PM
Too dark? I don't know what the level of darkness tolerated on bluesky is yet.
It's also similar to children in the sense that it's hard to erase if you made a mistake.
November 16, 2024 at 6:59 PM
It's also similar to children in the sense that it's hard to erase if you made a mistake.
Right, but NVIDIA essentially provides only a C++ API, so it still matters how well that was tied into the other language, no?
November 16, 2024 at 5:22 PM
Right, but NVIDIA essentially provides only a C++ API, so it still matters how well that was tied into the other language, no?
From what I saw it's not great for GPU programming, am I correct in that?
November 16, 2024 at 5:13 PM
From what I saw it's not great for GPU programming, am I correct in that?
Okay, that's fine, but only if it's in a 6-31G* basis and not an orbital more.
November 16, 2024 at 4:46 PM
Okay, that's fine, but only if it's in a 6-31G* basis and not an orbital more.
I've tried to get this point across multiple times, but usually failed at the "but CCSD(T) has an underlying wave function" argument. If only I could have those arguments again!
November 16, 2024 at 4:45 PM
I've tried to get this point across multiple times, but usually failed at the "but CCSD(T) has an underlying wave function" argument. If only I could have those arguments again!
In this post-truth era we simply decide it to be correct. Repeat after me: CCSD(T) is the gold standard of quantum chemistry, CCSD(T) is the gold standard of quantum chemistry, CCSD(T) is the gold standard of quantum chemistry.
November 16, 2024 at 4:43 PM
In this post-truth era we simply decide it to be correct. Repeat after me: CCSD(T) is the gold standard of quantum chemistry, CCSD(T) is the gold standard of quantum chemistry, CCSD(T) is the gold standard of quantum chemistry.
Frederick's adorable!
November 16, 2024 at 4:02 PM
Frederick's adorable!