Molecular Junctions and Nanostructures Open access Peer reviewed

Machine Learning Approaches in Molecular Electronics: A Comparative Study of Linear Regression, Random Forest Regression, and Support Vector Machines

Sathishkumar Mani

Journal on Electronic and Automation Engineering | Aug 13, 2026

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This study analyzed 115 observations involving molecular length, energy gap, conductance, and stability using machine learning techniques to predict molecular stability and identified challenges related to device integration, power consumption, and fault tolerance.

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Molecular electronics is an emerging area of mesoscopic science that examines the electronic properties of molecules for advanced computing applications. This study analyzed 115 observations involving molecular length, energy gap, conductance, and stability using machine learning techniques. Strong relationships were observed among these parameters, including negative correlations between length and energy gap, positive correlations between length and conductance, and negative correlations between energy gap and conductance. Three models—Linear Regression (LR), Random Forest Regression (RFR), and Support Vector Regression (SVR)—were applied to predict molecular stability. RFR performed best during training, whereas LR achieved stronger test-data generalization. The study also identified challenges related to device integration, power consumption, and fault tolerance. The multilayer edge molecular electronic device approach offers improved molecular connections and conduction control. These developments may support applications in quantum computing and biosensing. Overall, molecular electronics could enable extreme miniaturization and innovative device functions beyond conventional silicon technology, potentially becoming commercially practical within the next decade.

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Sathishkumar Mani

first | Krishna University

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@article{Mani2026Machine,
  title = {Machine Learning Approaches in Molecular Electronics: A Comparative Study of Linear Regression, Random Forest Regression, and Support Vector Machines},
  author = {Sathishkumar Mani},
  journal = {Journal on Electronic and Automation Engineering},
  year = {2026},
  doi = {10.46632/jeae/5/3/1},
  url = {https://doi.org/10.46632/jeae/5/3/1}
}

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