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Updated: May 9, 2025

Characterization of Biological Absorption Spectra Spanning the Visible to the Short-Wave Infrared
Published on: January 10, 2025
Machine learning modeling of electronic spectra and thermodynamic stability for a comprehensive chemical space of
Arpan Choudhury1, Debashree Ghosh1
1School of Chemical Sciences, Indian Association for the Cultivation of Science Kolkata 700032 India arpanchoudhury29@gmail.com pcdg@iacs.res.in.
Abstract:
Melanin as a bio-optoelectronic material holds immense potential. However, the understanding of its exact molecular structure has been stalling for decades due to difficulties in experiments, which hinders uncovering its structure-property relationship. Conventional theoretical modeling is also limited due to the huge size of its chemical space resulting from millions of possible oligomer structures. Here, we design a comprehensive virtual chemical space of melanin oligomers and develop a machine learning-based approach for predicting their entire UV-visible spectra and thermodynamic stability using fingerprint input. We also show the similarity of our predicted Boltzmann-weighted average spectrum with the experimental spectrum and discuss their potentiality towards bio-optoelectronics.
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