Lightnews — Scholar-powered news

Claudio Zeni @claudiozeni.bsky.social · 15h

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

Tian Xie @xie-tian.bsky.social · 15h

🚨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.

2

Reposted by Claudio Zeni

Tian Xie @xie-tian.bsky.social · 15h

🚨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.

1 2 4

Reposted by Claudio Zeni

Microsoft Research @msftresearch.bsky.social · 1d

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

2 2 11

Reposted by Claudio Zeni

Paola Gori Giorgi @paolagorigiorgi.bsky.social · 1d

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 · 1d

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

9 28

Reposted by Claudio Zeni

Frank Noe @franknoe.bsky.social · 16d

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...

2 6

Reposted by Claudio Zeni

Frank Noe @franknoe.bsky.social · 16d

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...

9 13

Reposted by Claudio Zeni

Jose Jimenez-Luna @jjimenezluna.bsky.social · 16d

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 :)

4 6

Reposted by Claudio Zeni

Tian Xie @xie-tian.bsky.social · Jul 31

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

1 5 7

Claudio Zeni @claudiozeni.bsky.social · Jul 31

Senior researcher: jobs.careers.microsoft.com/global/en/jo...

Senior research engineer:
jobs.careers.microsoft.com/global/en/jo...

Claudio Zeni @claudiozeni.bsky.social · Jul 31

🚨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

1 1

Reposted by Claudio Zeni

Frank Noe @franknoe.bsky.social · Jul 10

BioEmu now published in @science.org !!

What is BioEmu? Check out this video:
youtu.be/LStKhWcL0VE?...

6 28 89

Reposted by Claudio Zeni

Marwin Segler @marwinsegler.bsky.social · Jul 10

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...

www.science.org

1 3 14

Reposted by Claudio Zeni

Jose Jimenez-Luna @jjimenezluna.bsky.social · Jul 10

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...

www.science.org

1 14 47

Reposted by Claudio Zeni

Microsoft Research @msftresearch.bsky.social · Jul 10

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/...

1 49 110

Reposted by Claudio Zeni

Derk Kooi @derkkooi.bsky.social · Jul 8

Come join our wonderful team!

Jan Hermann @jan.hermann.name · Jul 8

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 @jan.hermann.name · Jun 18

🚀 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 ⚛️🔥🧪🧬

1 1

Reposted by Claudio Zeni

Jan Hermann @jan.hermann.name · Jul 8

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 @jan.hermann.name · Jun 18

🚀 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 ⚛️🔥🧪🧬

7 18

Reposted by Claudio Zeni

Adam Foster @adamefoster.bsky.social · Jun 26

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

1 8 29

Reposted by Claudio Zeni

Jan Hermann @jan.hermann.name · Jun 26

🚀 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 · Jun 26

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

1 5 15

Reposted by Claudio Zeni

Frank Noe @franknoe.bsky.social · Jun 26

@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.

Jan Hermann @jan.hermann.name · Jun 26

🚀 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 · Jun 26

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)

4 17

Reposted by Claudio Zeni

John Gardner @jla-gardner.bsky.social · Jun 23

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! 🤿🧵

3 2 11

Reposted by Claudio Zeni

Paola Gori Giorgi @paolagorigiorgi.bsky.social · Jun 18

So proud of this team and of this work!!

Jan Hermann @jan.hermann.name · Jun 18

🚀 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 ⚛️🔥🧪🧬

1 1

Reposted by Claudio Zeni

Jan Hermann @jan.hermann.name · Jun 18

Blog: microsoft.com/en-us/resear...
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

1 2 12

Reposted by Claudio Zeni

Jan Hermann @jan.hermann.name · Jun 18

🚀 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 ⚛️🔥🧪🧬

3 25 72

Reposted by Claudio Zeni

Marwin Segler @marwinsegler.bsky.social · Jun 18

One for #compchemsky

Jan Hermann @jan.hermann.name · Jun 18

🚀 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 ⚛️🔥🧪🧬

1 10

Reposted by Claudio Zeni

Megan Stanley @megstanley.bsky.social · Jun 18

Check out this super exciting work!

Jan Hermann @jan.hermann.name · Jun 18

🚀 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 ⚛️🔥🧪🧬

1 6