Going to @icmlconf.bsky.social this week, looking for exciting ML / Materials research. If you want to chat, you can find me at the @msftresearch.bsky.social booth on Wednesday at 16:00.

📢 New Postdoc position We just opened a 2-year ML Postdoc position at @msftresearch.bsky.social AI for science. Come work with us on exciting challenges in #materials Link to job application: apply.careers.microsoft.com/careers/job/...

AI for Science Residency - Machine Learning Resident | Microsoft Careers

Drive an ambitious, high-impact, research agenda on machine learning for materials. Develop efficient and expressive machine learning models that address fundamental materials science problems. Work w...

apply.careers.microsoft.com

Postdoc openings on experimental data integration integration into BioEmu-next, focusing on cryo-EM and binding affinities. Join us at @msftresearch.bsky.social Cambridge or Berlin. #AI #MachineLearning #Protein #Biology apply.careers.microsoft.com/careers/job/...

AI for Science Postdoctoral Researcher - Biomolecular AI & Experimental Data Integration | Microsoft Careers

Design and scale experimental datasets for ML Develop workflows that connect noisy experimental signals to actionable model insights 1. Bridging Models with Real-World Experimental Signals Develop met...

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Check out these exciting news about our MatterSim model!

Claudio Zeni@claudiozeni.bsky.social · 3mo ago

#MatterSim keeps getting better! 👩‍🔬 Experimentally synthesized high thermal conductor identified by MatterSim ⚡️ 3-5x inference speed-up 💪 MatterSim-MT: a new multi-task foundation model for in silico materials characterization ⬇️ Details below (1/6) #materials #mlip #lammps

#MatterSim keeps getting better! 👩‍🔬 Experimentally synthesized high thermal conductor identified by MatterSim ⚡️ 3-5x inference speed-up 💪 MatterSim-MT: a new multi-task foundation model for in silico materials characterization ⬇️ Details below (1/6) #materials #mlip #lammps

MatterSim is expanding what AI can do for materials science—from faster large-scale simulations to MatterSim-MT, a new multi-task model for simulating properties beyond potential energy surfaces alone. msft.it/6017vPamT

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

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.

Robert Pinsler@rpinsler.bsky.social · 5mo ago

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 ⬇️

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 ⬇️

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

GitHub - microsoft/skala: Skala exchange-correlation functional

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

github.com

#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/...

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...

apply.careers.microsoft.com

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)!

Tian Xie@xie-tian.bsky.social · 10mo ago

🚨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.

🚨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.

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...

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

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

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...

Frank Noe@franknoe.bsky.social · last yr.

BioEmu now published in @science.org !! What is BioEmu? Check out this video: youtu.be/LStKhWcL0VE?...

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...

Frank Noe@franknoe.bsky.social · last yr.

BioEmu now published in @science.org !! What is BioEmu? Check out this video: youtu.be/LStKhWcL0VE?...

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.

🚨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...

science.org

Microsoft Research@msftresearch.bsky.social · last yr.

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/...

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...

science.org

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/...

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...

science.org

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!

Jan Hermann@hrmnn.net · last yr.

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...

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 ⚛️🔥🧪🧬

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)

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

🚀 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)