Cost-effective multi-channel MolOrbImage for machine-learned excited-state properties of practical photofunctional materials

DOI

<p>Leveraging our recent development, which incorporates hole and particle information into the multi-channel molecular orbital image (MolOrbImage), to generate exceptional accuracy (mean absolute error, MAE < 0.1 eV) in predicting excited-state energies of practical photofunctional materials containing several hundred atoms, we have advanced the implementation of a new approach to overcome the high computational cost of mean-field ground-state calculations that limits its application in high-throughput materials discovery. In this work, low-cost approaches for generating approximate orbitals, including the superposition of atomic densities technique and the semi-empirical tight-binding method, have been employed to construct cost-effective multi-channel MolOrbImages. By connecting with a convolutional neural network, the performance of our model is evaluated for both small organic molecules (MAE < 0.1 eV) and practical photofunctional materials (MAE < 0.14 eV). Perturbation analysis of MolOrbImages highlights the importance of frontier orbital energies, which further motivates the adoption of transfer learning techniques to reduce prediction errors in excited-state energies.</p>

Identifier
DOI https://doi.org/10.24435/materialscloud:4v-ce
Related Identifier https://doi.org/10.1021/acs.jctc.5c01721
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:7j-kj
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:j9ss5-v8y68
Provenance
Creator Chen, Ziyong; Lam, Jonathan; Yam, Vivian Wing-Wah
Publisher Materials Cloud
Contributor Chen, Ziyong; Yam, Vivian Wing-Wah
Publication Year 2026
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/vnd.snesdev-page-table; application/zip; text/plain; text/x-python
Discipline Materials Science and Engineering