There are few scientists that I've admired more from afar than Tian Xie. I've followed his work since MIT CGCNN days and we have worked in parallel on generative AI for new crystal structures over the last five years. So it was a real pleasure to chat with him on the

Thermal conductivity is critical in modern electronics, but in a post-Moore’s Law world, the need for novel structures that surpass the heat transfer properties of silicon is essential. Learn how AI is helping scientists discover these next-gen materials. msft.it/6013SnPAN

Could AI foundation models achieve something other methods may not be able to feasibly do? We're excited to say that by using deep learning and materials foundational models, we're being able to answer a top 125 scientific question of "heat transfer limit in matter".

Aurora is a new foundation model from Microsoft Research that goes beyond weather forecasting, delivering faster, more accurate predictions of environmental events. Awesome to see this breakthrough published in nature. news.microsoft.com/source/feature…

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, green fertilizers, precision drug discovery, and more. msft.it/6011SQwKX

Huge congrats to our DFT team in achieving the first big milestone towards a universal XC functional. It is a key step towards bridging the gap between computation and experiments for the computational design of molecules and materials.

Very excited and proud of this incredible team effort #compchem

🚀 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. ⚛️🔥🧪🧬

🚀 After two years of intense research, we’re thrilled to introduce Skala — a scalable DL density functional that hits chemical accuracy on atomization energies and matches hybrid-level performance on main group chemistry — all at the cost of a semi-local functional. ⚛️🔥🧪⚗️🧬

Extremely excited to be sharing the output of my internship in Microsoft Research's #AIForScience team: "Understanding multi-fidelity training of machine-learned force-fields" 🤖🧪

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

Microsoft Research AI for Science presents Orbformer, a foundation model for strongly correlated quantum states of molecules. Deep quantum Monte Carlo can provide accurate energy profiles for bond dissociation without requiring manual tweaking as other quantum Chemistry methods.

🥳excited to see our, Orbformer, a wavefunction foundation model trained on the 2nd row elements, is released. By using pretaining-finetuning, one can compute multiref systems fast & accurately. Please check out the series of posts from Adam 😊

Interested in our mission Microsoft Research to make DFT more accurate and push what’s possible in quantum chemistry? Do you want to directly contribute? We have 2 job openings! 🧪Senior researcher: jobs.careers.microsoft.com/global/en/job/… ⚛️Senior software engineer: jobs.careers.microsoft.com/global/en/job/…

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. msft.it/6010S7T8n

BioEmu now published in Science Magazine !! What is BioEmu? Check out this video: youtu.be/LStKhWcL0VE?si…

Finally out! Super excited!

Want to join our efforts Microsoft Research 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. It is a rare opportunity to join a highly talented,

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

We are hiring Microsoft Research! 🚨 We are looking for a data engineer (Senior Research Engineer) and an ML researcher (Senior Researcher) to work on AI for materials design. Job postings below ⬇️ #mattergen #mattersim #ai4science #materials