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Jan Hermann

@hrmnn.net
1.8K followers 149 following 152 posts

Computational chemistry & physics, electrons, deep learning 🚲☕️♟️ Microsoft Research AI for Science · hrmnn.net

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Jan Hermann @hrmnn.net · 22/04/2026
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
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Jan Hermann @hrmnn.net · 18/06/2025
Which data? Trained on ~150k high-accuracy reaction energies, incl. 80k atomization energies, Skala hits an unprecedented 1.06 kcal/mol on atomization energies on W4-17. On GMTKN55 it reaches 3.89 WTMAD-2, matching SOTA hybrid functionals at the cost of semi-local DFT
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Jan Hermann @hrmnn.net · 18/06/2025
What makes Skala different? Skala is a deep-learning based XC functional that bypasses expensive hand-designed nonlocal features typically used to achieve higher accuracy, by learning nonlocal representations directly from an unprecedented amount of high-accuracy data
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Jan Hermann @hrmnn.net · 18/06/2025
How is DFT done today? Existing XC functionals rely on hand-crafted features from Jacob’s ladder 🪜 that trade accuracy for efficiency. Yet none achieve the chemical accuracy and generality needed for reliable predictions of the outcome of laboratory experiments
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Jan Hermann @hrmnn.net · 18/06/2025
Enter Density Functional Theory (DFT), the backbone 𖠣 of computational chemistry. Although DFT can, in principle, calculate the electronic energy exactly, practical applications rely on approximations to the unknown 🔍 exchange-correlation (XC) energy functional
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Jan Hermann @hrmnn.net · 18/06/2025
🚀 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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Jan Hermann @hrmnn.net · 28/11/2024
I found a nice example. Take en.wikipedia.org/wiki/Sch%C3%.... He doesn't have a Google Scholar profile, but someone wrote a whole analysis: hdl.handle.net/1887/65213
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Jan Hermann @hrmnn.net · 28/11/2024
#compchem going strong
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