Skala at @dft2026eus.bsky.social, presented by @paolagorigiorgi.bsky.social #DFT2026

Postdoc openings on experimental data integration integration into BioEmu-next, focusing on cryo-EM and binding affinities. Join us at @msftresearch.bsky.social Cambridge or Berlin. #AI #MachineLearning #Protein #Biology apply.careers.microsoft.com/careers/job/...

AI for Science Postdoctoral Researcher - Biomolecular AI & Experimental Data Integration | Microsoft Careers

Design and scale experimental datasets for ML Develop workflows that connect noisy experimental signals to actionable model insights 1. Bridging Models with Real-World Experimental Signals Develop met...

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📢 New Postdoc position We just opened a 2-year ML Postdoc position at @msftresearch.bsky.social AI for science. Come work with us on exciting challenges in #materials Link to job application: apply.careers.microsoft.com/careers/job/...

AI for Science Residency - Machine Learning Resident | Microsoft Careers

Drive an ambitious, high-impact, research agenda on machine learning for materials. Develop efficient and expressive machine learning models that address fundamental materials science problems. Work w...

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We are eSKALAting our development of exchange-correlation functionals!

Jan Hermann@hrmnn.net · 4mo ago

Today we're sharing a major Skala update—new paper and model release. Skala is a deep-learning exchange-correlation functional for DFT that reaches 2.8 kcal/mol on GMTKN55, wins 32 of its 55 subsets, and leads on accuracy short of double hybrids at semi-local DFT cost

Skala community edition update: GPU4PySCF support is in ✅ That means Skala can plug into GPU-accelerated PySCF DFT workflows via GPU4PySCF (API-compatible with PySCF). Install docs are in the repo README: github.com/microsoft/sk... #DFT #PySCF #GPU #GPU4PySCF #CompChem

GitHub - microsoft/skala: Skala exchange-correlation functional

Skala exchange-correlation functional. Contribute to microsoft/skala development by creating an account on GitHub.

github.com

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

Come join our wonderful team!

Jan Hermann@hrmnn.net · last yr.

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...

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@hrmnn.net · last yr.

🚀 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 ⚛️🔥🧪🧬

🚀 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 ⚛️🔥🧪🧬

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

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

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.