Accurate and scalable exchange-correlation with deep learning
Sebastian Ehlert
Senior Researcher in Microsoft Research AI for Science

Thu., April 16, 2026, 1 p.m.
This seminar is held in presence and online.
Room: HAL 115
Online: Zoom link of our Chair

Google Scholar Linkedin


Density Functional Theory (DFT) is the most widely used electronic structure method for predicting the properties of molecules and materials. Although DFT is, in principle, an exact reformulation of the Schrödinger equation, practical applications rely on approximations to the unknown exchange-correlation (XC) functional. Most existing XC functionals are constructed using a limited set of increasingly complex, hand-crafted features that improve accuracy at the expense of computational efficiency. Yet, no current approximation achieves the accuracy and generality for predictive modeling of laboratory experiments at chemical accuracy — typically defined as errors below 1 kcal/mol. In this work, Sebastian presents Skala, a modern deep learning-based XC functional that bypasses expensive hand-designed features by learning representations directly from data. Skala achieves chemical accuracy for atomization energies of small molecules while retaining the computational efficiency typical of semi-local DFT. This performance is enabled by training on an unprecedented volume of high-accuracy reference data generated using computationally intensive wavefunction-based methods. Notably, Skala systematically improves with additional training data covering diverse chemistry. By incorporating a modest amount of additional high-accuracy data tailored to chemistry beyond atomization energies, Skala achieves accuracy competitive with the best-performing hybrid functionals across general main group chemistry, at the cost of semi-local DFT. As the training dataset continues to expand, Skala is poised to further enhance the predictive power of first-principles simulations.


Brief CV

Sebastian is a Senior Researcher in Microsoft Research AI for Science working pushing the boundaries for density functional theory (DFT) using deep learning and highly accurate and rigorous quantum chemistry methods at scale. He is working on the Skala functional, the first step towards a truly data-driven development of exchange-correlation functionals to bring systematic improvability to DFT and provide accurate and robust models for all chemical space. Furthermore, he is driving the Microsoft Research Accurate Chemistry Collection (MSR-ACC) as his team’s contribution towards the largest, most accurate and broadest dataset for training machine learning models with chemical accuracy (±1 kcal/mol). He was also involved in the development of the extended tight binding (xTB) methods and an active open-source maintainer of many scientific libraries as well as a package maintainer on conda-forge to make the scientific software more accessible for everyone.



Share
Accurate and scalable exchange-correlation with deep learning
Sebastian Ehlert
Senior Researcher in Microsoft Research AI for Science

Thu., April 16, 2026, 1 p.m.
This seminar is held in presence and online.
Room: HAL 115
Online: Zoom link of our Chair

Google Scholar Linkedin


Density Functional Theory (DFT) is the most widely used electronic structure method for predicting the properties of molecules and materials. Although DFT is, in principle, an exact reformulation of the Schrödinger equation, practical applications rely on approximations to the unknown exchange-correlation (XC) functional. Most existing XC functionals are constructed using a limited set of increasingly complex, hand-crafted features that improve accuracy at the expense of computational efficiency. Yet, no current approximation achieves the accuracy and generality for predictive modeling of laboratory experiments at chemical accuracy — typically defined as errors below 1 kcal/mol. In this work, Sebastian presents Skala, a modern deep learning-based XC functional that bypasses expensive hand-designed features by learning representations directly from data. Skala achieves chemical accuracy for atomization energies of small molecules while retaining the computational efficiency typical of semi-local DFT. This performance is enabled by training on an unprecedented volume of high-accuracy reference data generated using computationally intensive wavefunction-based methods. Notably, Skala systematically improves with additional training data covering diverse chemistry. By incorporating a modest amount of additional high-accuracy data tailored to chemistry beyond atomization energies, Skala achieves accuracy competitive with the best-performing hybrid functionals across general main group chemistry, at the cost of semi-local DFT. As the training dataset continues to expand, Skala is poised to further enhance the predictive power of first-principles simulations.


Brief CV

Sebastian is a Senior Researcher in Microsoft Research AI for Science working pushing the boundaries for density functional theory (DFT) using deep learning and highly accurate and rigorous quantum chemistry methods at scale. He is working on the Skala functional, the first step towards a truly data-driven development of exchange-correlation functionals to bring systematic improvability to DFT and provide accurate and robust models for all chemical space. Furthermore, he is driving the Microsoft Research Accurate Chemistry Collection (MSR-ACC) as his team’s contribution towards the largest, most accurate and broadest dataset for training machine learning models with chemical accuracy (±1 kcal/mol). He was also involved in the development of the extended tight binding (xTB) methods and an active open-source maintainer of many scientific libraries as well as a package maintainer on conda-forge to make the scientific software more accessible for everyone.



Share