Claudio Zeni

📢 Paper + code release 📃💻 After 2 years of work, I'm excited to announce our newest paper, MatterGen, has been published in Nature! nature.com/articles/s4158…

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 AI for Science. Looking for a Data Engineer, ML Engineer and Applied Scientist (UK/NL/DE). ⬇️See job postings below ⬇️

Interested in ML for (natural) science (specifically generative models, RL, geometric DL)? We are hiring researchers, no chemistry background required! Please reach out! apply.careers.microsoft.com/careers/job/19…

Come join us to push the frontier of AI for biomolecular dynamics and function. A few days left to apply. @MSFTResearch AI for Science Cambridge or Berlin. Researchers: aka.ms/bioemu-ml Software + ML Engineers: aka.ms/bioemu-eng #MachineLearning #AI #Biology

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/skala #DFT #PySCF #GPU #GPU4PySCF #CompChem

#MachineLearning researchers: Join us at @MSFTResearch #ArtificialInteligence for Science to push the frontier of AI for molecular Biology or AI for Chemistry. Work with @marwinsegler or my team in Berlin, Cambridge or Amsterdam. apply.careers.microsoft.com/careers/job/19…

We show that our tuned LM can outperform frontier models (incl. retrieval) on the task, and retains high steerability via prompting. arxiv.org/abs/2512.13668 - work lead by the legendary @fiberleif !

📢 Hiring into three new roles in our team at MSR AI for Science, working on deep learning for DFT! 💼 I'll be at #NeurIPS in San Diego, so please reach out if interested! 👇🏻

MLFFs 🤝 Polymers — SimPoly works! Our team at @MSFTResearch AI for Science is proud to present SimPoly (SIM-puh-lee) — a deep learning solution for polymer simulation. Polymeric materials are foundational to modern life—found in everything from the clothes we wear and the food we consume to high-performance materials in aerospace, electronics, and medicine. Today, we introduce a new way to simulate them. We built a machine learning force field (MLFF) to predict macroscopic properties across a broad range of polymers—trained only on quantum-chemical data, with no experimental fitting. Specifically, we accurately compute polymer densities via large-scale MD simulations, achieving higher accuracy than classical force fields. We also capture second-order phase transitions, enabling prediction of glass transition temperatures. These two properties are fundamental to processing and application design. Finally, we created a benchmark based on experimental data for 130 polymers plus an accompanying quantum-chemical dataset—laying the foundation for a fully in silico design pipeline for next-generation polymeric materials. The incredible team: Jean Helie, @temporaer, Yicheng Chen, Guillem Simeon, @a_kzna, @ErnestoCheco, @erunzzz, Gabriele Tocci, @chc273, @yatao_li, @SherryLixueC, @zunwang_msr, Bichlien H. Nguyen, Jake A. Smith, and Lixin Sun. 📄 Preprint: arxiv.org/abs/2510.13696 ⚙️ Data and code release: in progress⏳ #MLFFs #Polymers #AIforScience #DeepLearning #SimPoly #ScientificML #Microsoft #MicrosoftResearch #MicrosoftQuantum

We’re open sourcing Skala, our deep learned exchange-correlation functional. Try it out and let us know how we can improve! #compchem

🚨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 AI for Science. Location can be Cambridge UK or Amsterdam NL or Berlin DE. Senior Researcher in Deep Learning: jobs.careers.microsoft.com/global/en/job/… Senior Applied Scientist: jobs.careers.microsoft.com/global/en/job/… Senior Research Engineer on Data: jobs.careers.microsoft.com/global/en/job/… Senior Research Software Development Engineer(w/ our engineering team): jobs.careers.microsoft.com/global/en/job/…

Job alert! Check out our open roles (Senior Researcher, Senior Applied Scientist, Senior Data Engineer) for AI for materials discovery.

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

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

Our deep learned exchange-correlation functional Skala is finally available to try out 🎉 Tell us what works and where skala can be improved!

Hiring for BioEmu project @MSFTresearch AI for Science. Berlin DE or Cambridge UK. aka.ms/bioemu-ml - #MachineLearning Researcher aka.ms/bioemu-data - Data Engineer aka.ms/bioemu-applied - Applied Researcher aka.ms/bioemu-princip… - Principal Applied Researcher

Call for Papers –Machine Learning for Simulations in Biology & Chemistry (Simbiochem) Workshop @ EurIPS 2025 📍 Copenhagen, Denmark (Dec 6th or 7th) 📅 Submission Deadline: 10th October, 2025 👉 Submit your paper: simbiochem.com Machine learning has transformed biology and chemistry, but many models lack physical grounding. At Simbiochem, we aim to bridge the gap between scalable ML and rigorous physical simulations, making methods faster, more accurate, and scientifically robust. We invite submissions on all aspects of machine learning applied to simulations in biology, chemistry, biophysics, and materials science. 🧪 Featuring keynote speakers and panelists from academia and industry, including University of Oxford, Microsoft Research, NVIDIA, Novo Nordisk, and more. --- Please x.com alorithm, make this reach as many of my fellow researchers as possible 🙏 --- #MachineLearning #AI4Science #Biology #Chemistry #Simbiochem

Postdoc position available in the BioEmu team at @MSFTResearch 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/job/…

Want to join our BioEmu team in @MSFTResearch 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/job/…