Molecular Manipulation Lab

Machine learning for the identification of molecular conformations

We can overcome the information gap by acquiring large amounts of data while manipulating the molecule a small region around its current conformation. As long as this manipulation is fully reversible, the conformation is essentially not changed. We will implement machine learning solutions (such as (un)supervised learning, kernel ridge regression, support vector machines etc.) for the various data analysis tasks required in this context. Supervised machine learning which, based on wavelet analysis, detects discontinuities in the experimental signals that indicate (irreversible) conformational relaxations. Unsupervised machine learning to structure small segments of experimental data into larger units. Acquiring large amounts of simulation data using a reliable and accurate molecular mechanics model. Supervised machine learning (support vector machine) to determine the shape of the region within which manipulation is reversible for experimental and simulated data. Kernel regression to interpolate measured and simulated data in each region. An algorithm to assign experimental regions to simulated ones on a bipartite graph via measurements of manifold distances. This creates a map of all possible manipulation processes.

White Paper: Understanding Many-Particle Systems with Machine Learning, Inst. of Pure and Appl. Mathematics (IPAM) (2017)
News

October 25th, 2018

We have been granted 2 Mio core‑h on JURECA for our simulation work on molecular adsorption and manipulation.

September 6th, 2018

We are happy that MSc Michael Maiworm joins us till January to work on molecular control algorithms.

August 16th, 2018

Paper on fast SQDM controller online Read at IEEE..

August 1st, 2018

We welcome our new group member MSc Rustem Bolat.

June 27th, 2018

Single molecule finally stands on its own two feet! Read at Nature..

June 1st, 2018

We welcome our new group members Dr. Hadi Arefi and MSc Marvin Knol. Scientists..

May 18th, 2018

New article on the physics of molecular quantum dots online now. Get pdf.. View at PRL..

September 5th, 2017

ERC starting grant for controlled molecular manipulation. more..