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Updated: Jul 6, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Current and future machine learning approaches for modeling atmospheric cluster formation
Jakub Kubečka1, Yosef Knattrup1, Morten Engsvang1
1Department of Chemistry, Aarhus University, Aarhus, Denmark.
Abstract:
The formation of strongly bound atmospheric molecular clusters is the first step towards forming new aerosol particles. Recent advances in the application of machine learning models open an enormous opportunity for complementing expensive quantum chemical calculations with efficient machine learning predictions. In this Perspective, we present how data-driven approaches can be applied to accelerate cluster configurational sampling, thereby greatly increasing the number of chemically relevant systems that can be covered.
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