Predicting Binding Energies Of Astrochemically Related Molecules Through Machine Studying

The behaviour of molecules in house is to a big extent ruled by the place they freeze out or sublimate. The molecular binding vitality is thus an vital parameter for a lot of astrochemical research.

This parameter is often decided with time-consuming experiments, computationally costly quantum chemical calculations, or the cheap, however inaccurate, linear addition methodology. On this work we suggest a brand new methodology based mostly on machine studying for predicting binding energies that’s correct, but computationally cheap.

A machine studying mannequin based mostly on Gaussian Course of Regression is created and educated on a database of binding energies of molecules collected from laboratory experiments introduced within the literature. The molecules within the database are categorized by their options, comparable to mono- or multilayer protection, binding floor, practical teams, valence electrons, and H-bond acceptors and donors.

The efficiency of the mannequin is assessed with five-fold and leave-one-molecule-out cross validation. Predictions are usually correct, with variations between predicted and literature binding energies values of lower than ±20%. The validated mannequin is used to foretell the binding energies of twenty one molecules which have just lately been detected within the interstellar medium, however for which binding vitality values usually are not recognized.

A simplified mannequin is used to visualise the place the snowlines of those molecules could be positioned in a protoplanetary disk. This work demonstrates that machine studying will be employed to precisely and quickly predict binding energies of molecules. Machine studying enhances present laboratory experiments and quantum chemical computational research. The anticipated binding energies will discover use within the modelling of astrochemical and planet-forming environments.

Torben Villadsen, Niels F.W. Ligterink, Mie Andersen

Feedback: Accepted in astronomy and astrophysics
Topics: Astrophysics of Galaxies (astro-ph.GA); Instrumentation and Strategies for Astrophysics (astro-ph.IM); Photo voltaic and Stellar Astrophysics (astro-ph.SR)
Cite as: arXiv:2207.03906 [astro-ph.GA] (or arXiv:2207.03906v1 [astro-ph.GA] for this model)
https://doi.org/10.48550/arXiv.2207.03906
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Submission historical past
From: Niels Ligterink
[v1] Fri, 8 Jul 2022 13:48:46 UTC (285 KB)
https://arxiv.org/abs/2207.03906
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