EF1 – Extracting Dynamical Laws from Complex Data

Project

EF1-2

Quantum Kinetics

Project Heads

Klaus-Robert Müller, Frank Noé

Project Members

Brooke Husic (FU)

Project Duration

01.01.2019 – 31.12.2021

Located at

FU Berlin

Description

We want to pioneer the new field of Quantum Kinetics, i.e., the study of quantum mechanical (QM) processes at long timescales. Simulating QM at long timescales has previously been unfeasible but is now coming into reach due to the convergence of mathematics and machine learning methods that we will develop here.

Project Webpages

Selected Publications

  • S Klus, BE Husic, M Mollenhauer, F Noé: Kernel methods for detecting coherent structures in dynamical data. Chaos 29, 123112 (2020)
  • BE Husic, F Noé: Deflation reveals dynamical structure in nondominant reaction coordinates. J. Chem. Phys. 151, 054103 (2019)
  • MK Scherer, BE Husic, M Hoffmann, F Paul, H Wu, F Noé: Variational selection of features for molecular kinetics. J. Chem. Phys. 150, 194108 (2019)
  • J Hermann, Z Schätzle, F Noé: Deep neural network solution of the electronic Schrödinger equation. arXiv preprint arXiv:1909.08423 (2019)
  • J Wang, S Chmiela, KR Müller, F Noè, C Clementi: Ensemble Learning of Coarse-Grained Molecular Dynamics Force Fields with a Kernel Approach. J. Chem. Phys (in press)
  • J Wang, S Olsson, C Wehmeyer, A Pérez, NE Charron, G De Fabritiis, F. Noé, C. Clementi: Machine learning of coarse-grained molecular dynamics force fields. ACS Central Sci. 5, 755-767 (2019)
  • F Noé, A Tkatchenko, KR Müller, C Clementi: Machine learning for molecular simulation. Annu. Rev. Phys. Chem. 71, 361-390 (2020)

Selected Pictures

Please insert any kind of pictures (photos, diagramms, simulations, graphics) related to the project in the above right field (Image with Text), by choosing the green plus image on top of the text editor. (You will be directed to the media library where you can add new files.)
(We need pictures for a lot of purposes in different contexts, like posters, scientific reports, flyers, website,…
Please upload pictures that might be just nice to look at, illustrate, explain or summarize your work.)

As Title in the above form please add a copyright.

And please give a short description of the picture and the context in the above textbox.

Don’t forget to press the “Save changes” button at the bottom of the box.

If you want to add more pictures, please use the “clone”-button at the right top of the above grey box.