Reposted by Chin-Wei HuangJan Hermann @hrmnn.net · 22/04/2026Today 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 1136
Reposted by Chin-Wei HuangDerk Kooi @derkkooi.bsky.social · 27/01/2026Skala 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 #CompChemgithub.comGitHub - microsoft/skala: Skala exchange-correlation functionalSkala exchange-correlation functional. Contribute to microsoft/skala development by creating an account on GitHub. 176
Reposted by Chin-Wei HuangJan Hermann @hrmnn.net · 09/10/2025Our neural-network XC functional, Skala, is available in the cloud in Azure AI Foundry, on PyPI as an open-source Python package with hookups to PySCF and ASE, and via the C++ library GauXC for any third-party DFT code. If you find anything interesting about Skala, please let us know, we're curious!github.comGitHub - microsoft/skala: Skala exchange-correlation functionalSkala exchange-correlation functional. Contribute to microsoft/skala development by creating an account on GitHub. 051
Reposted by Chin-Wei HuangMicrosoft Research @msftresearch.bsky.social · 18/06/2025Microsoft researchers achieved a breakthrough in the accuracy of DFT, a method for predicting the properties of molecules and materials, by using deep learning. This work can lead to better batteries, green fertilizers, precision drug discovery, and more. www.microsoft.com/en-us/resear... 23710
Reposted by Chin-Wei Huangpeteratmsr.bsky.social @peteratmsr.bsky.social · 18/06/2025We're excited to reveal this major advance in computational chemistry, an AI model called Skala @MSFTResearch for the exchange-correlation functional, accurate enough, and super fast, for precise in silico predictions of chemical experiments. An early access program is now open. 064
Chin-Wei Huang @chinweih.bsky.social · 18/06/2025Super excited and proud of this work, check it out! 👇 030