Machine Learning for Orbital Energies of Organic Molecules Upwards of 100 Atoms
Organic semiconductors are promising materials for cheap, scalable, and sustainable electronics, light‐emitting diodes, and photovoltaics. For organic photovoltaic cells, it is a challenge to find compounds with suitable properties in the vast chemical compound space. For example, the ionization energy should fit to the optical spectrum of sunlight, and the energy levels must allow efficient charge transport. Herein, a machine learning model is developed for rapidly and accurately estimating the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies of a given molecular structure. It is built upon the SchNet model [Schütt et al. (2018)] and augmented with a “Set2Set” readout module [Vinyals et al. (2016)]. The Set2Set module has more expressive power than sum and average aggregation and is more suitable for the complex quantities under consideration. Most previous models are trained and evaluated on rather small molecules. Therefore, the second contribution is extending the scope of machine learning methods by adding also larger molecules from other sources and establishing a consistent train/validation/test split. As a third contribution, a multitask ansatz is made to resolve the problem of different sources coming at different levels of theory. All three contributions in conjunction bring the accuracy of the model close to chemical accuracy.
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Bibliographic citation
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Machine Learning for Orbital Energies of Organic Molecules Upwards of 100 Atoms ; day:02 ; month:03 ; year:2023 ; extent:11
Physica status solidi / B. B, Basic solid state physics ; (02.03.2023) (gesamt 11)
- Creator
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Gaul, Christopher
Cuesta-Lopez, Santiago
- DOI
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10.1002/pssb.202200553
- URN
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urn:nbn:de:101:1-2023030314182130840139
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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14.08.2025, 10:48 AM CEST
Data provider
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Gaul, Christopher
- Cuesta-Lopez, Santiago
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Stromfluß durch ein einzelnes Atom : Atom-Orbitale dienen als Transportkanäle in metallischen Quantenpunktkontakten
Accurate GW frontier orbital energies of 134 kilo molecules
Muonic atoms and molecules
Atoms, chemical bonds and bond dissociation energies
Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
Atoms, molecules and optical physics, 1.. Atoms and spectroscopy
Calculating free energies of organic molecules on insulating substrates
Laser spectroscopy of atoms and molecules
Nondipolar photoionization of atoms and molecules
Exploring the potential of orbital tomography for 3D molecules
Density effects on Rydberg states and ionization energies of molecules
Determining hybridization in complex molecules; Thermochemistry, bond energies/bond enthalpies
Stromfluß durch ein einzelnes Atom : Atom-Orbitale dienen als Transportkanäle in metallischen Quantenpunktkontakten
Accurate GW frontier orbital energies of 134 kilo molecules
Muonic atoms and molecules
Atoms, chemical bonds and bond dissociation energies
Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
Atoms, molecules and optical physics, 1.. Atoms and spectroscopy
Calculating free energies of organic molecules on insulating substrates
Laser spectroscopy of atoms and molecules
Nondipolar photoionization of atoms and molecules
Exploring the potential of orbital tomography for 3D molecules
Density effects on Rydberg states and ionization energies of molecules
Determining hybridization in complex molecules; Thermochemistry, bond energies/bond enthalpies