Rianne van den Berg
@riannevdberg.bsky.social
Deep learning, computational chemistry, generative modeling, AI for Science. Principal Research Manager at Microsoft Research AI for Science.
Reposted by Rianne van den Berg
Research is serious work, powered by real people. Get to know Director of Microsoft Research AI for Science Chris Bishop and learn what excites him beyond the lab.
October 23, 2025 at 2:20 PM
Research is serious work, powered by real people. Get to know Director of Microsoft Research AI for Science Chris Bishop and learn what excites him beyond the lab.
Skala is finally available to try out 🎉
Please let is know what works and where it can be improved!
Please let is know what works and where it can be improved!
Our neural-network XC functional, Skala, is available in the cloud in Azure AI Foundry, on PyPI as an open-source Python package with hookups to PySCF and ASE, and via the C++ library GauXC for any third-party DFT code. If you find anything interesting about Skala, please let us know, we're curious!
October 9, 2025 at 4:37 PM
Skala is finally available to try out 🎉
Please let is know what works and where it can be improved!
Please let is know what works and where it can be improved!
Reposted by Rianne van den Berg
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 Rianne van den Berg
@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 Rianne van den Berg
🚀 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 Rianne van den Berg
Future versions of our Skala functional, bsky.app/profile/jan...., will be trained on increasingly diverse yet steadfastly accurate data, and for multireference systems we'll need every possible tool from the quantum chemistry toolbox, and then some more. With Orbformer, we're making our own tools
🚀 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 26, 2025 at 9:15 AM
Future versions of our Skala functional, bsky.app/profile/jan...., will be trained on increasingly diverse yet steadfastly accurate data, and for multireference systems we'll need every possible tool from the quantum chemistry toolbox, and then some more. With Orbformer, we're making our own tools
So proud of this work with our amazing team 🤩
🚀 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 12:59 PM
So proud of this work with our amazing team 🤩
Reposted by Rianne van den Berg
We're excited to reveal this major advance in computational chemistry, an AI model called Skala @MSFTResearch for the exchange-correlation functional, accurate enough, and super fast, for precise in silico predictions of chemical experiments. An early access program is now open.
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. www.microsoft.com/en-us/resear...
June 18, 2025 at 12:43 PM
We're excited to reveal this major advance in computational chemistry, an AI model called Skala @MSFTResearch for the exchange-correlation functional, accurate enough, and super fast, for precise in silico predictions of chemical experiments. An early access program is now open.