Generating molecule graphs from mass spectrometry results using Answer-Set-Programming

Talk by Nils Küchenmeister

Location: APB room 2026
Start: 28. March 2024 at 11:00 am
End: 28. March 2024 at 12:00 pm
Event series: Research Seminar Logic and AI
iCal

Abstract: Mass spectrometry is a procedure to determine the exact composition of chemicals analytically. However, chemical properties heavily depend on the structure of the molecules. Therefore it is of interest, to find possible structure formulas matching a given sum formula. In contrast to prior works on this subject, we approach this problem with Answer-Set-Programming, instead of giving a complex imperative implementation. To this end, various problem encodings for the ASP-solver Clingo will be discussed. Avoiding the emission of isomorphic models, methods of introducing symmetry-breaking constraints will be compared. Their evaluation focuses on weighting the reduction in undetected isomorphic copies against runtime overhead. Different hand-crafted constraints - adjusted specially for this problem - will be compared against automated methods.

The talk will take place in a hybrid fashion, physically in the APB room 2026, and online through the link:

https://bbb.tu-dresden.de/b/pio-zwt-smp-aus