Baumeier Group TU/e

19/12/2019

The full White Paper is a very interesting and informative read about current trends and developments in Machine Learning in physics. Also gives an idea what our Onur Çaylak has been up to the last months.

This white paper is an outcome of IPAM’s fall 2019 long program, Machine Learning for Physics and the Physics of Learning. During the last couple of decades advances in artificial intelligence and machine learning (ML) have revolutionized many application areas such as image recognition and langua...

17/12/2019

Interested in the type of research we are doing Mathematics and Computer Science TU Eindhoven , and how we bring together the best of many worlds? Take a look at this article by Netherlands eScience Center!
It's an amazing collaboration with them and - not the least - with Alexey Lyulin from Applied Physics.

Countries, companies and individuals are increasingly aware of the need to keep our world clean by supporting sustainable energy. The…

10/11/2019

Sun is setting on the last day at UCLA after two amazing and inspiring weeks at Institute for Pure and Applied Mathematics- going home with lots of new ideas and excitement about new projects. Hope to being the "can do" attitude back to normal routines.

20/09/2019

Where‘s Onur? Answer in comments! 😀

Group photo of our Machine Learning for Physics and the Physics of Learning (September 4-December 8, 2019) long program.

06/09/2019

Happy to have our Onur Çaylak as a participant of this exciting program!

Machine Learning for Physics and the Physics of Learning

07/07/2019

On August 14, as part of the 2019 LAMMPS Workshop and Symposium, there will be a tutorial session about the use of our software: "VOTCA and LAMMPS for electronic spectroscopy and transport".

More details about the workshop:

The sixth LAMMPS Workshop and Symposium will be held in Albuquerque, NM, at the University of New Mexico (UNM) Continuing Education Building (1634 University Blvd NE, map).

20/12/2018

Our first on ChemRxiv is about Onur Çaylak's and Anil Yaman's amazing job on machine learning in molecular materials, helping to remove the heavy computational cost of many expensive quantum-chemical calculations in electronic transport simulations. Great collaboration between sections CASA and Information Systems at Mathematics and Computer Science TU Eindhoven.

We present a general framework for the construction of a deep feedforward neural network (FFNN) to predict distance and orientation dependent electronic coupling elements in disordered molecular materials. An evolutionary algorithm automatizes the selection of an optimal architecture of the artifici...

24/11/2018

This has been an exciting week for the group:

* Our open-access paper "Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP" has been published in JCTC (https://pubs.acs.org/doi/abs/10.1021/acs.jctc.8b00617). Awesome job by all involved, including Jens Wehner Christoph Junghans Gianluca Tirimbò Onur Çaylak Pranav Madhikar Yuriy Khalak Scott Brown

* Our work together with Mikko Karttunen SoftSimu on an "Improved general-purpose five-point model for water: TIP5P/2018" has been accepted in JCP.

Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP

19/10/2018

Just submitted: "Improved general-purpose five-point model for water: TIP5P/2018" together with SoftSimu. Excellent job by Yuriy in Mathematics and Computer Science TU Eindhoven and ICMS - Institute for Complex Molecular Systems.

04/09/2018

Happy to welcome Vivek Sundaram (joint with Alexey Lyulin from Applied Physics TU Eindhoven) and Wouter Scharpach as new PhD students in the group. Both thanks to NWO - Nederlandse Organisatie voor Wetenschappelijk Onderzoek grants and with Netherlands eScience Center.

04/09/2018

Alert: PostDoc position at the Dutch Origins Center.

The vacancy relates to a two-year postdoctoral research fellow position for a candidate with a strong background in computational science, mathematics or informatics. The position has been defined within the first stage of a Dutch national research effort aimed, in the long term, at understanding the origins of life and life-bearing planets, predicting evolution, building and steering life from molecule to biosphere, and searching for extraterrestrial life.

The vacancy relates to a two-year postdoctoral research fellow position for a candidate with a strong background in computational science, mathematics or informatics. The position has been defined within the first stage of a Dutch national research effort aimed, in the long term, at understanding th...

13/08/2018

“Fully funded for EU/UK students on computational design of : https://t.co/TZRl52L2wd Start date 1st Oct 2018”