Gregor Simm

I’m a Senior Researcher and Project Lead at Microsoft Research, working within the AI for Science initiative. My research focuses on geometric deep learning and

[Gregor Simm @gncsimm]

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: https://t.co/CfFTJJA0nk
⚙️ Data and code release: in progress⏳

#MLFFs #Polymers #AIforScience #DeepLearning #SimPoly #ScientificML #Microsoft #MicrosoftResearch #MicrosoftQuantum

[Gregor Simm @gncsimm]

I'm incredibly proud of what John has accomplished during his internship. Take a look!

[John Gardner @jla_gardner]

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

[John Gardner @jla_gardner]

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

[Chi Chen @chc273]

We are looking for a senior ML engineer to help the team push the boundaries of scientific innovation. Please apply if you are passionate about building new and impactful solutions

#buidl #ai4science #aiforscience #chemjob #ai4chemistry #ai4materials

https://t.co/GxKKy7dkcZ

[Gregor Simm @gncsimm]

@austinjtripp @LucyColwell37 @cwcoley Congrats, Austin 🎊

[Paris Perdikaris @ParisPerdikaris]

Excited to introduce Aurora: a foundation model of the atmosphere.  In <1min, Aurora produces 5-day global air pollution predictions and 10-day high-resolution weather forecasts that outperform SOTA classical simulation tools and the best specialized deep learning models… 1/n

[Gregor Simm @gncsimm]

@RosslerSimon @BuchwildGroup @PenteluteLab @ChemistryMIT @novonordisk Wow, congrats, Simon! Where will you be based?

[Tian Xie @xie_tian]

[1/N] Generative AI has revolutionized how we create text and images. How about designing novel materials? We at @MSFTResearch #AI4Science are thrilled to announce MatterGen: our generative model that enables broad property-guided materials design.
👇
https://t.co/wDExZ3zWcd

[Rianne van den Berg @vdbergrianne]

📢New internship opening at AI4Science in Amsterdam or Berlin!📢

For our interdisciplinary team working on electronic structure and deep learning, we are looking for someone to join us and work on synthetic data generation and curation. Please apply here! https://t.co/ov3a6C3iNK

[Gregor Simm @gncsimm]

@vl_deringer @NatureChemistry @OxColloidGroup @OxfordChemistry @thomascnicholas Fantastic work highlighted by beautiful figures!

[Paola Gori-Giorgi @paolagorigiorgi]

Interested in accelerating scientific discovery with AI? Join our interdisciplinary global team! Two exciting opportunities for engineers:

Amsterdam or Berlin:
https://t.co/o4nCXshT0n

Beijing:
https://t.co/8ycZ7mUBee

[Austin Tripp @austinjtripp]

For those of you interested in molecular design, our docking package "dockstring" is now easier to install than ever!

Just type "conda install -c conda-forge dockstring" or "pip install dockstring" to start calculating docking scores!

@gncsimm @jmhernandez233

[Gregor Simm @gncsimm]

@SherryLixueC @MSFTResearch @FrankNoeBerlin @jhrmnn Welcome to MSR, Lixue!

[Gregor Simm @gncsimm]

@crisbodnar @MSFTResearch Welcome! 🚀

[Johannes Brandstetter @jo_brandstetter]

Happy that we can finally share our codebase. Thanks to @rejuvyesh and @djjruhe :) Geometric layers will be included soon.

https://t.co/Jh6pvLJPkY

[Gregor Simm @gncsimm]

@lab_COSMO @arxiv That's an interesting paper; thank you for sharing. Why does your implementation not allow for training with gradients?

[Jayesh K. Gupta @rejuvyesh]

Excited to opensource PDEArena: a modern, scalable PDE surrogate learning framework. With over 20 models and many different PDE tasks.
Blog: https://t.co/eCLFZhUEtm

Website: https://t.co/sEkgqUqkXE
Paper: https://t.co/tOkv9FtrGk
Authors: @rejuvyesh, @jo_brandstetter
1/n

[Gregor Simm @gncsimm]

@jhrmnn @MSFTResearch @FrankNoeBerlin @paolagorigiorgi Welcome, Jan! Super exciting!

[Gregor Simm @gncsimm]

@jonkhler @MSFTResearch @FrankNoeBerlin Looking forward to working with you! ⚛