Claudio Zeni
@claudiozeni.bsky.social
Applying machine learning to challenges in materials science.
Senior Researcher at Microsoft research AI for Science.
Views are my own
Senior Researcher at Microsoft research AI for Science.
Views are my own
Pinned
Claudio Zeni
@claudiozeni.bsky.social
· Jan 16
📢 Paper + code release 📃💻
After 2 years of work, I'm excited to announce our newest paper, MatterGen, has been published in Nature!
www.nature.com/articles/s41...
We are also releasing all the training data, model weights, model code, and evaluation code on GitHub!
github.com/microsoft/ma...
After 2 years of work, I'm excited to announce our newest paper, MatterGen, has been published in Nature!
www.nature.com/articles/s41...
We are also releasing all the training data, model weights, model code, and evaluation code on GitHub!
github.com/microsoft/ma...
Reposted by Claudio Zeni
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
October 16, 2025 at 10:06 PM
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.
October 10, 2025 at 10:26 AM
Join our team in Cambridge (UK), Berlin (DE) or Amsterdam (NL)!
Reposted by Claudio Zeni
🚨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.
October 10, 2025 at 10:18 AM
🚨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.
Reposted by Claudio Zeni
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
October 9, 2025 at 4:14 PM
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
Reposted by Claudio Zeni
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
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
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
October 9, 2025 at 4:46 PM
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
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
Reposted by Claudio Zeni
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...
jobs.careers.microsoft.com/global/en/jo...
September 24, 2025 at 12:59 PM
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...
jobs.careers.microsoft.com/global/en/jo...
Reposted by Claudio Zeni
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...
jobs.careers.microsoft.com/global/en/jo...
September 24, 2025 at 1:06 PM
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...
jobs.careers.microsoft.com/global/en/jo...
Reposted by Claudio Zeni
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 :)
September 24, 2025 at 1:36 PM
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 :)
Reposted by Claudio Zeni
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.
Search Jobs | Microsoft Careers
jobs.careers.microsoft.com
July 31, 2025 at 2:36 PM
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
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
July 31, 2025 at 3:44 PM
🚨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
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
Reposted by Claudio Zeni
BioEmu now published in @science.org !!
What is BioEmu? Check out this video:
youtu.be/LStKhWcL0VE?...
What is BioEmu? Check out this video:
youtu.be/LStKhWcL0VE?...
July 10, 2025 at 6:57 PM
BioEmu now published in @science.org !!
What is BioEmu? Check out this video:
youtu.be/LStKhWcL0VE?...
What is BioEmu? Check out this video:
youtu.be/LStKhWcL0VE?...
Reposted by Claudio Zeni
Scalable emulation of protein equilibrium ensembles with generative deep learning
www.science.org/doi/10.1126/...
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...
www.science.org
July 10, 2025 at 6:47 PM
Scalable emulation of protein equilibrium ensembles with generative deep learning
www.science.org/doi/10.1126/...
www.science.org/doi/10.1126/...
Reposted by Claudio Zeni
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/...
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...
www.science.org
July 10, 2025 at 6:09 PM
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/...
www.science.org/doi/10.1126/...
Reposted by Claudio Zeni
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/...
July 10, 2025 at 6:10 PM
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/...
Reposted by Claudio Zeni
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...
jobs.careers.microsoft.com/global/en/jo...
jobs.careers.microsoft.com/global/en/jo...
🚀 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 ⚛️🔥🧪🧬
July 8, 2025 at 4:48 PM
Come join our wonderful team!
Reposted by Claudio Zeni
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...
jobs.careers.microsoft.com/global/en/jo...
jobs.careers.microsoft.com/global/en/jo...
🚀 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 ⚛️🔥🧪🧬
July 8, 2025 at 10:44 AM
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...
jobs.careers.microsoft.com/global/en/jo...
jobs.careers.microsoft.com/global/en/jo...
Reposted by Claudio Zeni
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)
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
June 26, 2025 at 8:58 AM
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)
arxiv.org/abs/2506.19960 (1/n)
Reposted by Claudio Zeni
🚀 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
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)
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
June 26, 2025 at 9:15 AM
🚀 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
Reposted by Claudio Zeni
@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.
🚀 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
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)
arxiv.org/abs/2506.19960 (1/n)
June 26, 2025 at 10:47 AM
@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.
Reposted by Claudio Zeni
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! 🤿🧵
“Distillation of atomistic foundation models across architectures and chemical domains”
Deep dive thread below! 🤿🧵
June 23, 2025 at 2:13 PM
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! 🤿🧵
“Distillation of atomistic foundation models across architectures and chemical domains”
Deep dive thread below! 🤿🧵
Reposted by Claudio Zeni
So proud of this team and of this work!!
🚀 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 ⚛️🔥🧪🧬
June 18, 2025 at 11:34 AM
So proud of this team and of this work!!
Reposted by Claudio Zeni
Blog: microsoft.com/en-us/resear...
Skala paper:📜 arxiv.org/abs/2506.14665
Dataset paper:💾 arxiv.org/abs/2506.14492
Skala paper:📜 arxiv.org/abs/2506.14665
Dataset paper:💾 arxiv.org/abs/2506.14492
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,...
microsoft.com
June 18, 2025 at 11:24 AM
Blog: microsoft.com/en-us/resear...
Skala paper:📜 arxiv.org/abs/2506.14665
Dataset paper:💾 arxiv.org/abs/2506.14492
Skala paper:📜 arxiv.org/abs/2506.14665
Dataset paper:💾 arxiv.org/abs/2506.14492
Reposted by Claudio Zeni
🚀 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 ⚛️🔥🧪🧬
June 18, 2025 at 11:24 AM
🚀 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 ⚛️🔥🧪🧬
Reposted by Claudio Zeni
One for #compchemsky
🚀 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 ⚛️🔥🧪🧬
June 18, 2025 at 11:51 AM
One for #compchemsky
Reposted by Claudio Zeni
Check out this super exciting work!
🚀 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 ⚛️🔥🧪🧬
June 18, 2025 at 12:37 PM
Check out this super exciting work!