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

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..
Meet us at
▶   The 21st International Conference on "Non-contact Atomic Force Microscopy"Porvoo, Finland, 17-21 September 2018