📢 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

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!

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!

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...

@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

🚀 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...

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

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)

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.

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...

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.

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Super cool work

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

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...

In this post-truth era we simply decide it to be correct. Repeat after me: CCSD(T) is the gold standard of quantum chemistry, CCSD(T) is the gold standard of quantum chemistry, CCSD(T) is the gold standard of quantum chemistry.

Hot take—CCSD(T) is about as ab-initio, or as empirical, as PBE. Why the particular formulation of perturbative triples in CCSD(T) should work so well in practice is about as clear as why the particular choice of constraints in PBE does. In both cases empirical evidence is the primary argument.