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Derk Kooi @derkkooi.bsky.social · Aug 25

This week I will be in Lausanne for Psi-K. Any bluesky tweeps around? 😄

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Derk Kooi @derkkooi.bsky.social · Jul 8

Come join our wonderful team!

Jan Hermann @jan.hermann.name · Jul 8

Interested in our mission to make DFT more accurate and push what’s possible in quantum chemistry? Do you want to directly contribute? We're hiring a senior software engineer and a senior researcher:

jobs.careers.microsoft.com/global/en/jo...

jobs.careers.microsoft.com/global/en/jo...

Jan Hermann @jan.hermann.name · Jun 18

🚀 After two+ years of intense research, we’re thrilled to introduce Skala — a scalable deep learning density functional that hits chemical accuracy on atomization energies and matches hybrid-level accuracy on main group chemistry — all at the cost of semi-local DFT ⚛️🔥🧪🧬

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Reposted by Derk Kooi

Jan Hermann @jan.hermann.name · Jul 8

Interested in our mission to make DFT more accurate and push what’s possible in quantum chemistry? Do you want to directly contribute? We're hiring a senior software engineer and a senior researcher:

jobs.careers.microsoft.com/global/en/jo...

jobs.careers.microsoft.com/global/en/jo...

Jan Hermann @jan.hermann.name · Jun 18

🚀 After two+ years of intense research, we’re thrilled to introduce Skala — a scalable deep learning density functional that hits chemical accuracy on atomization energies and matches hybrid-level accuracy on main group chemistry — all at the cost of semi-local DFT ⚛️🔥🧪🧬

7 18

Reposted by Derk Kooi

Jan Hermann @jan.hermann.name · Jun 18

🚀 After two+ years of intense research, we’re thrilled to introduce Skala — a scalable deep learning density functional that hits chemical accuracy on atomization energies and matches hybrid-level accuracy on main group chemistry — all at the cost of semi-local DFT ⚛️🔥🧪🧬

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Derk Kooi @derkkooi.bsky.social · Jan 5

Look Around You is still one of my favourite comedy bits.

Watch the pilot on Calcium and see if we share the same humor: youtu.be/FBaVwwuErmU

Look Around You: Season 1 Pilot - Calcium

YouTube video by DocShadow660

youtu.be

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Derk Kooi @derkkooi.bsky.social · Dec 15

Just received word that Boltzmann is still trapped in the coffee corner.

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Derk Kooi @derkkooi.bsky.social · Dec 2

Alles Gute zum Geburtstag! At least if my German is not horribly off.

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Derk Kooi @derkkooi.bsky.social · Dec 2

I'm curious to know if anybody has done a comparison of the performance of torch.autograd and torch.func regarding speed, memory usage and so on. I like torch.func a lot, but it won't be so easy to convince others without showing (at least) equivalence.

Derk Kooi @derkkooi.bsky.social · Nov 24

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

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Derk Kooi @derkkooi.bsky.social · Nov 23

Beautiful, this asks for a "don't talk to me or my son ever again" meme.

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Derk Kooi @derkkooi.bsky.social · Nov 21

I should buy that book. 🤔

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Derk Kooi @derkkooi.bsky.social · Nov 18

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.

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Derk Kooi @derkkooi.bsky.social · Nov 18

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.

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Derk Kooi @derkkooi.bsky.social · Nov 18

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.

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Derk Kooi @derkkooi.bsky.social · Nov 17

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?

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Derk Kooi @derkkooi.bsky.social · Nov 17

"Overgangsfase"? Dit was in the good old days sowieso veel normaler, met één app posten op alle sociale media.

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Derk Kooi @derkkooi.bsky.social · Nov 17

Waarvoor dank.

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