Jan Hermann
@jan.hermann.name
Computational chemistry & physics, electrons, deep learning 🚲☕️♟️ Microsoft Research AI for Science · https://jan.hermann.name
Pinned
Jan Hermann
@jan.hermann.name
· Jun 18
🚀 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 ⚛️🔥🧪🧬
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!
October 9, 2025 at 4:26 PM
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!
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.
Search Jobs | Microsoft Careers
jobs.careers.microsoft.com
August 4, 2025 at 8:52 AM
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...
Terence Tao (@tao@mathstodon.xyz)
The current administration in the US has, through various funding agencies such as the NSF and NIH, has recently suspended virtually all federal grants to my home university, UCLA (including my own p...
mathstodon.xyz
August 3, 2025 at 5:24 PM
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...
jobs.careers.microsoft.com/global/en/jo...
jobs.careers.microsoft.com/global/en/jo...
🚀 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 ⚛️🔥🧪🧬
July 8, 2025 at 10:44 AM
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...
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
July 6, 2025 at 7:41 PM
@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
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)
arxiv.org/abs/2506.19960 (1/n)
An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking
Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireferential character of the electronic structure in dissociating species. Multireferential method...
arxiv.org
June 26, 2025 at 9:15 AM
🚀 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 ⚛️🔥🧪🧬
June 18, 2025 at 11:24 AM
🚀 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 ⚛️🔥🧪🧬
Reposted by Jan Hermann
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 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...
www.nature.com
May 21, 2025 at 4:10 PM
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 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
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
May 2, 2025 at 11:54 AM
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
Reposted by Jan Hermann
Reposted by Jan Hermann
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.
April 9, 2025 at 9:30 AM
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?
April 4, 2025 at 7:20 AM
Desperately searching for silver lining here. A huge global economic downturn might be good for the environment?
Reposted by Jan Hermann
Guess where they got their weird trade deficit math from?
April 3, 2025 at 12:32 AM
Guess where they got their weird trade deficit math from?
Reposted by Jan Hermann
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
March 30, 2025 at 6:04 PM
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)
Reposted by Jan Hermann
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
🧵⬇️
arxiv.org/abs/2503.19847
🧵⬇️
March 26, 2025 at 10:45 AM
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
🧵⬇️
arxiv.org/abs/2503.19847
🧵⬇️
Reposted by Jan Hermann
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
www.theguardian.com
March 23, 2025 at 10:44 AM
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.
Reposted by Jan Hermann
The transition-metal catalyst reduced the activation barrier to convert the cis into the trans isomer.
February 11, 2025 at 7:58 AM
The transition-metal catalyst reduced the activation barrier to convert the cis into the trans isomer.
Reposted by Jan Hermann
Donate to Wikipedia.
Do it today, and every time one of the broligarchs has a tantrum because he can’t buy it
Do it today, and every time one of the broligarchs has a tantrum because he can’t buy it
January 21, 2025 at 10:49 PM
Donate to Wikipedia.
Do it today, and every time one of the broligarchs has a tantrum because he can’t buy it
Do it today, and every time one of the broligarchs has a tantrum because he can’t buy it
Reposted by Jan Hermann
Super excited to share that the MatterGen code is now public on GitHub! github.com/microsoft/ma...
January 16, 2025 at 10:26 AM
Super excited to share that the MatterGen code is now public on GitHub! github.com/microsoft/ma...
Reposted by Jan Hermann
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 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...
January 16, 2025 at 10:10 AM
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.
Super cool work
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/...
pubs.acs.org/doi/10.1021/...
December 18, 2024 at 8:03 PM
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
Discourse on Inequality - Wikipedia
en.wikipedia.org
December 15, 2024 at 10:28 AM
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
Reposted by Jan Hermann
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...
www.biorxiv.org/content/10.1...
December 6, 2024 at 8:39 AM
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...
www.biorxiv.org/content/10.1...
Reposted by Jan Hermann
🚨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!
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!
GitHub - microsoft/mattersim: MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
MatterSim: A deep learning atomistic model across elements, temperatures and pressures. - microsoft/mattersim
msft.it
December 3, 2024 at 5:11 PM
🚨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!
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!