β’ [3/3] Excited about developing and scaling our machine-learning code and data infrastructure?βSenior Research Engineer Machine Learning careerhub.microsoft.com/careers/job/...
β’ [2/3] Interested in helping us with high-performance computing, GPU implementation, open source, and DFT software?βSenior Research Software Engineer careerhub.microsoft.com/careers/job/...
β’ [1/3] Want to help us bringing the Skala functional into the materials world?βSenior Research Engineer in DFT for Materials Science careerhub.microsoft.com/careers/job/...
π’ Hiring into three new roles in the OneDFT team at MSR AI for Science! πΌ β¬οΈ
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 whatβs 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 Iβve barely touched it in the last few days
Was it painful?
The OALD for example says a lie is βa statement made by somebody knowing that it is not trueβ. Ie it implies intent. I donβt think an LLM knows that it says an untruth. So it cannot lie
I mean, when Kepler figured out the laws of planetary motion, he also used old Babylonian astronomical data
Feynman Lectures!
Code and pretrained model are available at github.com/microsoft/on...
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
Orbformer does this for the first time at scale, having been pretrained on 22k equilibrium and dissociating structures. The resulting model rivals the costβaccuracy ratio of traditional multireference methods and can be systematically converged to chemical accuracy
Traditional ab initio methods run always from scratchβno taking advantage of shared electronic structure patterns between molecules. Deep QMC changes this by first pretraining a large wavefunction model that is then cheaply fine-tunedβamortizing the pretraining cost
Why care? Strong correlation appears whenever bonds snap, radicals roam, or near-degeneracy sets inβcombustion, catalysis, photochemistry. Take nitrogenase, an enzyme that can break Nβ and whose active site is a poster child for strong correlation. With Orbformer we focused on bond breaking
π Strong correlation is the Everest of quantum chemistry. Next to the coupled cluster highway, the multireference molecular terrain is underservedβgravel roads and promenades. With Orbformer, we're building a new infrastructure by marrying neural network wavefunctions with cost amortization at scale
Cool work! Is the distillation protocol cheap enough that you could use it with DFT directly as the teacher, skipping the foundation FF entirely?
Weβll definitely release Skala as part of some DFT library! Exact plans being finalized. Weβll get in touch when weβre ready to share details. Weβd love Skala to be available in ORCA
..., @marwinsegler.bsky.social, Victor Garcia Satorras, @riannevdberg.bsky.social, @paolagorigiorgi.bsky.social
www.youtube.com/watch?v=Zzt3...
..., @lab-initio.bsky.social, Deniz Gunceler, @megstanley.bsky.social, @wessel.ai, Lin Huang, Xinran Wei, Jose Garrido Torres, Abylay Katbashev, @balintmate.bsky.social, @oumarkaba.bsky.social, Roberto Sordillo, Yingrong Chen, @dbwy-science.bsky.social, Christopher Bishop, Kenji Takeda, ...
This is a highly collaborative team effort across deep learning, quantum chemistry & physics
β‘π§ͺ #DFT #ChemTwitter #CompChem #AI4Science
π₯ The dream team: @chinweih.bsky.social, @giulia-lu.bsky.social, @derkkooi.bsky.social, Thijs Vogels, Sebastian Ehlert, Stephanie Lanius, Klaas Giesbertz, ...
To test Skalaβs practical utility, we show it reliably predicts equilibrium geometries and dipole moments. Though only minimal constraints are built into its neural network design, more exact physical constraints emerge naturally as training data grows!
Which data? Trained on ~150k high-accuracy reaction energies, incl. 80k atomization energies, Skala hits an unprecedented 1.06 kcal/mol on atomization energies on W4-17. On GMTKN55 it reaches 3.89 WTMAD-2, matching SOTA hybrid functionals at the cost of semi-local DFT
What makes Skala different? Skala is a deep-learning based XC functional that bypasses expensive hand-designed nonlocal features typically used to achieve higher accuracy, by learning nonlocal representations directly from an unprecedented amount of high-accuracy data
How is DFT done today? Existing XC functionals rely on hand-crafted features from Jacobβs ladder πͺ that trade accuracy for efficiency. Yet none achieve the chemical accuracy and generality needed for reliable predictions of the outcome of laboratory experiments
Enter Density Functional Theory (DFT), the backbone π £ of computational chemistry. Although DFT can, in principle, calculate the electronic energy exactly, practical applications rely on approximations to the unknown π exchange-correlation (XC) energy functional
Why this matters? βοΈ Electrons act as the glue holding atoms together in molecules and materials. Accurately computing their energy is key to predicting chemical and physical properties relevant for drug π and material design, batteries π and sustainable fertilizers π±
