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Machine Learning for Molecular Simulation in Quantum Chemistry


Dr. Stefan Chmiela


Technische Universität Berlin
Marchstraße 23, 10587 Berlin

Many-Body Dynamics, Physics-Informed Models, Numerical Methods


The Research Training Group of Dr. Stefan Chmiela focuses on developing machine learning methods for molecular simulations, with a special emphasis on many-body problems in quantum chemistry. Modeling many-body problems is computationally intensive due to the rapidly growing number of non-local interactions with system size. In quantum chemistry, even the smallest practical problems already involve enough interacting electrons to render analytical solutions impossible. This combinatorial complexity carries over to the simplified atomistic picture adopted by most empirical models, where a lower number of particles interact. To address this challenge, the group develops methods that combine fundamental principles from computational physics with statistical modeling approaches to foster a better understanding of quantum phenomena in complex systems. This data-driven angle allows questions to be asked in new ways and can give rise to new perspectives on established problems.

January 11, 2024

Photo recap: BIFOLD New Year's reception

At its New Year's reception BIFOLD welcomed a series of distinguished guests and friends from Berlin's AI community.

C: BIFOLD/Michael Setzpfandt
October 11, 2023

Photo recap: All Hands Meeting 2023

On October 9 and 10, 2023, BIFOLD welcomed the other Geman AI centers (ScaDS.AI Dresden/Leipzig, Lamarr Institute, Tübingen AI Center, MCML, and the DFKI) in Berlin. The annual meeting featured guests, partners, visitors, and researchers from all over Germany. 

C: BIFOLD/Michael Setzpfandt
October 10, 2023

AI centers are the foundation of the German AI ecosystem

On October 9th and 10th, 2023, the Berlin Institute for the Foundations of Learning and Data (BIFOLD) at TU Berlin invited scientists from the university AI competence centers (BIFOLD, ScaDS.AI Dresden/Leipzig, Lamarr Institute, Tübingen AI Center, and MCML) and the DFKI to Berlin to present and discuss the latest results of their research on the EUREF campus.

Stefan Chmiela BIFOLD research group lead

Dr. Stefan Chmiela

Research Group Lead

Stefan Blücher

Doctoral Researcher

Mihail Bogojeski

Doctoral Researcher

Thorben Frank Bifold Researcher

Thorben Frank

Doctoral Researcher

Khaled Kahouli

Doctoral Researcher

Winfried Ripken

Doctoral Researcher

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