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physics.chem-ph2021★ 1 cited
Data-Driven Modeling of S0 -> S1 Excitation Energy in the BODIPY Chemical Space: High-Throughput Computation, Quantum Machine Learning, and Inverse Design
Amit Gupta, Sabyasachi Chakraborty, Debashree Ghosh +1
Derivatives of BODIPY are popular fluorophores due to their synthetic feasibility, structural rigidity, high quantum yield, and tunable spectroscopic properties. While the characte…
physics.chem-ph2021★ 1 cited
Resolution-vs.-Accuracy Dilemma in Machine Learning Modeling of Electronic Excitation Spectra
Prakriti Kayastha, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since prese…