Rianne van den Berg

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

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

Research is serious work, powered by real people. Get to know Director of Microsoft Research AI for Science Chris Bishop and learn what excites him beyond the lab.

Skala is finally available to try out 🎉

Please let is know what works and where it can be improved!

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...

@msftresearch.bsky.social AI for science presents Orbformer, a foundation model for high accuracy quantum Chemistry. Strongly correlated states such as bond dissociation can be accurately computed without manually selecting active spaces or basis sets.

🚀 Strong correlation is the Everest of quantum chemistry. Next to the coupled cluster highway, the multireference molecular terrain is underserved—gravel roads and promenades. With Orbformer, we're building a new infrastructure by marrying neural network wavefunctions with cost amortization at scale

Future versions of our Skala functional, bsky.app/profile/jan...., will be trained on increasingly diverse yet steadfastly accurate data, and for multireference systems we'll need every possible tool from the quantum chemistry toolbox, and then some more. With Orbformer, we're making our own tools

So proud of this work with our amazing team 🤩

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.