I'm excited rto attend ICLR in Rio this week. Hit me up if you'd like to meet up for coffee! I will also be at the @msftresearch.bsky.social booth to talk about MSR AI for Science on Thu 12-12:30pm, Fri+Sat 10-10:30am. See you there!

If you are interested in AI, materials science, and working on hard problems with an amazing team, this is the place for you.

We are significantly expanding to accelerate our ambitious plans for AI-driven materials discovery at @msftresearch.bsky.social AI for Science. Looking for a Data Engineer, ML Engineer and Applied Scientist (UK/NL/DE).

⬇️ See job postings below ⬇️

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

Senior Machine Learning Researcher - MSR AI for Science | Microsoft Careers Invent novel deep learning techniques for models of (bio)molecular structure, dynamics, reactivity and function. Design, implement, and iterate on model architectures and training algorithms (e.g., di...

#MachineLearning researchers: Join us at @msftresearch.bsky.social #ArtificialIntelligence for Science to push the frontier of AI for molecular Biology or AI for Chemistry. Work with @marwinsegler.bsky.social or my team in Berlin, Cambridge or Amsterdam.

apply.careers.microsoft.com/careers/job/...

Do you want to invent the future of Chemistry with us? We‘re looking for a "Digital Native” Organic Chemist to join our team at Microsoft Research AI for Science. We offer an amazing environment where you can do deep research with passionate and talented colleagues to solve problems that matter! 1/2

Join our team in Cambridge (UK), Berlin (DE) or Amsterdam (NL)!

🚨We are hiring! 🚨 Want to join a highly talented, collaborative team and build the next frontier model for materials design? Apply to the following roles and join our materials team at @msftresearch.bsky.social AI for Science. Location can be Cambridge UK or Amsterdam NL or Berlin DE.

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

Skala is now available to everyone!
Why are we releasing it? Because we’re not just aiming to publish a cool paper — we’re on a mission to bring DFT to chemical accuracy using deep learning. And to make real progress, we need the community’s feedback.
#compchem

Want to join our BioEmu team in @msftresearch.bsky.social AI for Science as an Intern? Berlin DE or Cambridge UK are available. Preference for candidates at the end of their PhDs, but open for everything:

jobs.careers.microsoft.com/global/en/jo...

Postdoc position available in the BioEmu team at @msftresearch.bsky.social AI for Science - Berlin DE or Cambridge UK. Looking for candidates with backgrounds in #MachineLearning #AI Biophysics or Bioinformatics

jobs.careers.microsoft.com/global/en/jo...

Want to join the BioEmu team at MSR AI for Science? We have multiple intern (jobs.careers.microsoft.com/global/en/jo...) and one fixed-term postdoc (jobs.careers.microsoft.com/global/en/jo... positions available! Please share with potential candidates :)

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.

Senior researcher: jobs.careers.microsoft.com/global/en/jo...

Senior research engineer:
jobs.careers.microsoft.com/global/en/jo...

🚨Job opening🚨
Two positions in Cambridge/Amsterdam/Berlin as Senior Researcher and Senior Research Engineer to work with our materials discovery team at
@MSFTResearch
AI for science.
We are the team behind MatterGen and MatterSim
Links in thread
#materialsscience
#AIforScience

BioEmu now published in @science.org !!

What is BioEmu? Check out this video:
youtu.be/LStKhWcL0VE?...

Scalable emulation of protein equilibrium ensembles with generative deep learning Following the sequence and structure revolutions, predicting functionally relevant protein structure changes at scale remains an outstanding challenge. We introduce BioEmu, a deep learning system that...

Scalable emulation of protein equilibrium ensembles with generative deep learning

www.science.org/doi/10.1126/...

Scalable emulation of protein equilibrium ensembles with generative deep learning Following the sequence and structure revolutions, predicting functionally relevant protein structure changes at scale remains an outstanding challenge. We introduce BioEmu, a deep learning system that...

BioEmu is now on @science.org ! The revised version includes an upgraded model and makes a lot of MD simulation data internally generated at MSR available to the public. This took a lot of firepower from us in the last two years.
www.science.org/doi/10.1126/...

Today in the journal Science: BioEmu from Microsoft Research AI for Science. This generative deep learning method emulates protein equilibrium ensembles – key for understanding protein function at scale. www.science.org/doi/10.1126/...

Come join our wonderful team!

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...

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...

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)

🚀 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

@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.

Excited to share the pre-print we’ve been working on for the last ~4 months:

“Distillation of atomistic foundation models across architectures and chemical domains”

Deep dive thread below! 🤿🧵

So proud of this team and of this work!!

Using deep learning to increase the accuracy of computational chemistry and density functional theory Microsoft researchers achieved a breakthrough in the accuracy of DFT, a method for predicting the properties of molecules and materials, by using deep learning. This work can lead to better batteries,...

Blog: microsoft.com/en-us/resear...
Skala paper:📜 arxiv.org/abs/2506.14665
Dataset paper:💾 arxiv.org/abs/2506.14492

🚀 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 ⚛️🔥🧪🧬

One for #compchemsky