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Machine learning and DFT-based combined framework for predicting transmission spectra of quantum-confined bio-molecular nanotube

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Abstract

Context

The Adenine-based nanotube is theoretically designed, and its transmission spectra are investigated. The quantum-confined Adenine nanotube shows electronic transmission of the carrier at minimum stress. In this paper, the prediction of transmission spectra of the quantum-confined bio-molecular nanotube is investigated and deeply studied. Molecular level structure prediction and their electronic characterization can be possible with ab initio accuracy using a machine learning algorithmic approach. At the molecular level, it is difficult to predict quantum transmission spectra as these results are always hampered by the carrier backscattering effect. However, mostly these predictive models are available for intrinsic semi-conducting materials and other inorganic structures.

Methods

Machine learning algorithms are designed to predict the electronic properties of the nano-scale structure. This task is even more difficult when quantum-confined molecular arrangements are considered, whose transmission spectra are sensitive to the confinements applied. This paper presents an effective machine learning algorithms framework for predicting transmission spectra of quantum-confined nanotubes from their geometries. In this paper, we consider regression machine learning algorithms to find maximum accuracy with varying configurations and geometries to excerpt their atoms’ local environment information. The Hamiltonian components are then used to enable the utilization of the information to predict the electronic structure at any arbitrary sampling point or k-point. The theoretical basics introduced in this process help to capture and incorporate minor changes in quantum confinements into transmission spectra and provide the framework algorithm with more accuracy. This paper shows the ability to predict the accurate algorithmic models of the Adenine nanotube. In this framework, we have considered a tiny data set to achieve a rapid and reliable method for electronic structure determination and also propose the best algorithm for predictive model analysis.

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Authors and Affiliations

  1. Department of Electronics & Communication Engineering, B. P. Poddar Institute of Management & Technology, 137, V. I. P. Road, Kolkata, West Bengal, 700052, India

    Debarati Dey Roy

  2. Department of Computer Science & Engg., Maulana Abul Kalam Azad University of Technology, NH-12(Old NH-34), Haringhata, Post Office—Simhat, P.S.—Haringhata, Nadia, West Bengal, 741249, India

    Debarati Dey Roy & Debashis De

  3. Department of Computer Science & Engineering, Swami Vivekananda Institute of Science & Technology, Dakshin Gobindapur, P. S.: Sonarpur, Kolkata, West Bengal, 700 145, India

    Pradipta Roy

  4. Department of Physics, University of Western Australia, M013, 35 Stirling Highway, Crawley, Perth, WA, 6009, Australia

    Debashis De

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  1. Debarati Dey Roy
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Contributions

DDR planned and wrote the manuscript. PR prepared the figures, and DD checked the manuscript and provided overall feedback. All the authors reviewed the manuscript.

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Correspondence to Debarati Dey Roy.

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Roy, D.D., Roy, P. & De, D. Machine learning and DFT-based combined framework for predicting transmission spectra of quantum-confined bio-molecular nanotube. J Mol Model 29, 338 (2023). https://doi.org/10.1007/s00894-023-05741-y

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  • DOI: https://doi.org/10.1007/s00894-023-05741-y

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