New machine learning approach speeds up search for molecular conformers
Conformer search continues to be a topic of great interest in computational chemistry, drug design and material science. It is a challenging endeavor due to the high dimensionality of the search space and the computational cost of accurate quantum chemical methods needed to determine the molecular structure and energy. Previously, searching for molecular conformers meant that thousands of structures needed to be relaxed first. Therefore, this process took up considerable time and computational resources even when applied to small molecules.
A recent paper authored by Lincan Fang, Esko Makkonen, Milica Todorovic, Patrick Rinke, and Xi Chen proposes a molecular conformer search procedure that combines an active learning Bayesian optimization (BO) algorithm with quantum chemistry methods to address this challenge. BO active learning smartly samples the structures with low energies or high energy uncertainties, thus minimizing the required data points.
In this paper, the authors tested the procedure on four amino acids (cysteine, serine, tryptophan and aspartic acid). After only 1000 single-point calculations and approximately 80 structure relaxations, which is less than 10% of the computational cost of the current fastest method, the team found the low-energy conformers in good agreement with experimental measurements and reference calculations.
First author Fang now plans to extend the method to search for structures of molecules that are bonded to nanoclusters.
This research paper is published in the Journal of Chemical Theory and Computation and has been selected as a supplementary cover of the issue.
Read more news
Aalto Inventors turns one: A year of bridging research and real-world impact
Aalto Inventors marks its first anniversary, having engaged 190 researchers across six cohorts in fields including AI, quantum, and biomaterials. New cohorts are planned for the next academic year, stay tuned and join the waitlist.
An architectural project in Milan brought together children’s ideas and the visions of leading architects
Aalto University’s Department of Architecture participated in the international One Earth – House of the Heart project, which was presented in April at Milan Design Week.
Companies disclose more on cybersecurity – but markets remain indifferent
U.S. companies are reporting on cybersecurity in greater detail, yet stock market reactions remain muted. A new study by the University of Vaasa and Aalto University shows that mandatory cybersecurity disclosure does not prompt reactions from investors or stock analysts. Instead, the main benefits appear to materialise within firms themselves.