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

📢 Hiring into three new roles in the OneDFT team at MSR AI for Science! 💼 ⬇️ Join our mission to make DFT accurate and reliable, learn more at aka.ms/dft

Senior Research Engineer in DFT for Materials Science, AI for Science | Microsoft Careers

Implement and maintain evaluation pipelines for exchange correlation functionals for materials using software packages like VASP, CP2K, QuantumEspresso, FHI-aims, PySCF, or similar Work cross-function...

careerhub.microsoft.com

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 - microsoft/skala: Skala exchange-correlation functional

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

github.com

Microsoft Research@msftresearch.bsky.social · 10mo ago

The wait is over! Microsoft Research is sharing Skala, the new exchange-correlation functional, marking a major milestone in the accuracy/cost trade-off in DFT. Help us learn from your testing so we can improve. Available on Azure AI Foundry and GitHub. msft.it/6016sFDLY

Simulating molecules and materials accurately is one thing, knowing which molecules and materials to look at is another. Look at these new roles for the latter!

Tian Xie@xie-tian.bsky.social · last yr.

Want to join our efforts @msftresearch.bsky.social AI for Science to push the frontier of AI for materials? We are the team behind MatterGen & MatterSim and we have 2 job openings! Each can be in Amsterdam, NL, Berlin, DE, or Cambridge, UK.

I benefited massively from www.ipam.ucla.edu/programs/lon.... I got into ML for science through that program. Now IPAM may be gone mathstodon.xyz/@tao/1149568...

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 ⚛️🔥🧪🧬

@chrislhayes.bsky.social you achieved what I would have thought impossible. In just the first three chapters of your book you made my phone seem so disgusting that I’ve barely touched it in the last few days

🚀 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

Adam Foster@adamefoster.bsky.social · last yr.

I am very happy to share Orbformer, a foundation model for wavefunctions using deep QMC that offers a route to tackle strongly correlated quantum states! arxiv.org/abs/2506.19960 (1/n)

🚀 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 ⚛️🔥🧪🧬

Big news!! 🚀 Aurora, a foundation model for the Earth system, has been published in @nature.com. A massive congrats to the whole team! Very proud of this achievement, and thrilled to see that it’s finally out there. 😊 www.nature.com/articles/s41...

A foundation model for the Earth system - Nature

Aurora, a new large-scale foundation model trained on more than one million hours of diverse geophysical data, outperforms operational forecasts in predicting air quality, ocean wave dynamics, tropica...

nature.com

7 years since finishing Phd, and some of the work still keeps coming out. @fhi-aims.bsky.social is a great piece of electronic structure software, and I'm proud I could have contributed a little bit arxiv.org/abs/2505.00125

Roadmap on Advancements of the FHI-aims Software Package

Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, relia...

arxiv.org

PhD Timeline xkcd.com/3081

Crucially, our method is not limited to biochemical compounds but also extends to computationally challenging organometallic compounds with up to 180 electrons where we - like the previous results - match or surpass the gold-standard CCSD(T)/CBS.

Desperately searching for silver lining here. A huge global economic downturn might be good for the environment?

Guess where they got their weird trade deficit math from?

Would you present your next NeurIPS paper in Europe instead of traveling to San Diego (US) if this was an option? Søren Hauberg (DTU) and I would love to hear the answer through this poll: (1/6)

NeurIPS participation in Europe

We seek to understand if there is interest in being able to attend NeurIPS in Europe, i.e. without travelling to San Diego, US. In the following, assume that it is possible to present accepted papers ...

docs.google.com

Simulating full quantum mechanical ground- and excited state surfaces with deep quantum Monte Carlo by Zeno Schätzle, Bernat Szabo and Alice Cuzzocrea. arxiv.org/abs/2503.19847 🧵⬇️

I was invited, for July, to a scienctific meeting in Telluride (Colorado). I was told it is a wonderful place for a conference, and I was very much looking forward to an exciting meeting in a fantastic environment. I have just canceled my participation, despite having booked already everything.

French scientist denied US entry after phone messages critical of Trump found

France’s research minister said the scientist was traveling to Houston for a conference when his phone was searched

theguardian.com

The transition-metal catalyst reduced the activation barrier to convert the cis into the trans isomer.

Donate to Wikipedia. Do it today, and every time one of the broligarchs has a tantrum because he can’t buy it

Super excited to share that the MatterGen code is now public on GitHub! github.com/microsoft/ma...

GitHub - microsoft/mattergen: Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards...

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c...

github.com

Microsoft Research@msftresearch.bsky.social · 2y ago

Microsoft researchers introduce MatterGen, a model that can discover new materials tailored to specific needs—like efficient solar cells or CO2 recycling—advancing progress beyond trial-and-error experiments. www.microsoft.com/en-us/resear...

Excited to finally announce the publication of MatterGen on Nature. MatterGen represents a new paradigm of materials design with generative AI. We are releasing the code of MatterGen under MIT license. Look forward to seeing how the community will use the tool and build on top of it.

Microsoft Research@msftresearch.bsky.social · 2y ago

Microsoft researchers introduce MatterGen, a model that can discover new materials tailored to specific needs—like efficient solar cells or CO2 recycling—advancing progress beyond trial-and-error experiments. www.microsoft.com/en-us/resear...

45²

Super cool work

Tobias Schäfer@tschaefer-sc.bsky.social · 2y ago

Metal surface energies can now be reliably predicted using coupled cluster theory, enabled by a novel finite-size correction scheme. A significant advancement in accurate materials modeling. #compchem pubs.acs.org/doi/10.1021/...

As for word limits in proposals—Rousseau’s en.wikipedia.org/wiki/Discour... apparently wasn’t considered in the 1754 essay contest it was written for because it went over the limit. The tradition is old

Discourse on Inequality - Wikipedia

en.wikipedia.org

Super excited to preprint our work on developing a Biomolecular Emulator (BioEmu): Scalable emulation of protein equilibrium ensembles with generative deep learning from @msftresearch.bsky.social ch AI for Science. www.biorxiv.org/content/10.1...

🚨Our Machine Learning Force Field Mattersim is now available! 🚨 Check it out here 👇 msft.it/6013oBZLt The force field is designed to be used on a vast range of temperatures and pressures, try it yourself :) Feedback and suggestions are very welcome!

Bluesky now has over 20M people!! 🎉 We've been adding over a million users per day for the last few days. To celebrate, here are 20 fun facts about Bluesky:

#chemsky #compchemsky The big day is here. I just received word that the final version of our 50+ coauthor "Roadmap on Methods and Softwarre for Electronic Structure Based Simulations in Chemistry and Materials" is out! Thank you to all involved! iopscience.iop.org/article/10.1...

Roadmap on methods and software for electronic structure based simulations in chemistry and materials - IOPscienceSearch

Roadmap on methods and software for electronic structure based simulations in chemistry and materials, Volker Blum, Ryoji Asahi, Jochen Autschbach, Christoph Bannwarth, Gustav Bihlmayer, Stefan Blügel, Lori A Burns, T Daniel Crawford, William Dawson, Wibe Albert de Jong, Claudia Draxl, Claudia Filippi, Luigi Genovese, Paolo Giannozzi, Niranjan Govind, Sharon Hammes-Schiffer, Jeff R Hammond, Benjamin Hourahine, Anubhav Jain, Yosuke Kanai, Paul R C Kent, Ask Hjorth Larsen, Susi Lehtola, Xiaosong Li, Roland Lindh, Satoshi Maeda, Nancy Makri, Jonathan Moussa, Takahito Nakajima, Jessica A Nash, Micael J T Oliveira, Pansy D Patel, Giovanni Pizzi, Geoffrey Pourtois, Benjamin P Pritchard, Eran Rabani, Markus Reiher, Lucia Reining, Xinguo Ren, Mariana Rossi, H Bernhard Schlegel, Nicola Seriani, Lyudmila V Slipchenko, Alexander Thom, Edward F Valeev, Benoit Van Troeye, Lucas Visscher, Vojtěch Vlček, Hans-Joachim Werner, David B Williams-Young, Theresa Windus

iopscience.iop.org