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Chin-Wei Huang

@chinweih.bsky.social
39 followers 45 following 1 posts

AI4science research, density functional theory @ Microsoft Research Amsterdam. PhD on generative modeling, flows, diffusion @ Mila Montreal

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Reposted by Chin-Wei Huang
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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Reposted by Chin-Wei Huang
Derk Kooi @derkkooi.bsky.social · 27/01/2026
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.com
GitHub - microsoft/skala: Skala exchange-correlation functional
Skala exchange-correlation functional. Contribute to microsoft/skala development by creating an account on GitHub.
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Reposted by Chin-Wei Huang
Jan Hermann @hrmnn.net · 09/10/2025
Our 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.com
GitHub - microsoft/skala: Skala exchange-correlation functional
Skala exchange-correlation functional. Contribute to microsoft/skala development by creating an account on GitHub.
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Reposted by Chin-Wei Huang
Microsoft Research @msftresearch.bsky.social · 18/06/2025
Microsoft 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...
Alt Text: A dark blue, wavy surface with multiple colorful spheres placed on it. The spheres are in various colors including red, green, blue, yellow, purple, and orange. Each sphere is surrounded by small white particles that appear to be floating around them. The background is a gradient of dark teal to black.
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Reposted by Chin-Wei Huang
peteratmsr.bsky.social @peteratmsr.bsky.social · 18/06/2025
We'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.
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Chin-Wei Huang @chinweih.bsky.social · 18/06/2025
Super excited and proud of this work, check it out! 👇
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