Extraction of Information from Inertial Sensors to Aid Health Assessment

Dandu, Sriram Raju

doi:10.18130/v3rg7m

Cited by 1 publication

(1 citation statement)

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“…The FCHL-Δ and SchNet-Δ trained machine learning codes used in this work to perform parameter optimization have been posted on Zenodo 38 and GitHub. 39 ■ ASSOCIATED CONTENT * sı Supporting Information…”

Section: ■ Conclusionmentioning

confidence: 99%

Accurate Prediction of Adiabatic Ionization Potentials of Organic Molecules using Quantum Chemistry Assisted Machine Learning

et al. 2023

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In previous work (Dandu et al., J. Phys. Chem. A, 2022, 126, 4528−4536), we were successful in predicting accurate atomization energies of organic molecules using machine learning (ML) models, obtaining an accuracy as low as 0.1 kcal/mol compared to the G4MP2 method. In this work, we extend the use of these ML models to adiabatic ionization potentials on data sets of energies generated using quantum chemical calculations. Atomic specific corrections that were found to improve atomization energies from quantum chemical calculations have also been used in this study to improve ionization potentials. The quantum chemical calculations were performed on 3405 molecules containing eight or fewer non-hydrogen atoms derived from the QM9 data set, using the B3LYP functional with the 6−31G(2df,p) basis set for optimization. Low-fidelity IPs for these structures were obtained using two density functional methods: B3LYP/6−31+G(2df,p) and ωB97XD/ 6−311+G(3df,2p). Highly accurate G4MP2 calculations were performed on these optimized structures to obtain high-fidelity IPs to use in ML models based on the low-fidelity IPs. Our best performing ML methods gave IPs of organic molecules within a mean absolute deviation of 0.035 eV from the G4MP2 IPs for the whole data set. This work demonstrates that ML predictions assisted by quantum chemical calculations can be used to successfully predict IPs of organic molecules for use in high throughput screening.Article pubs.acs.org/JPCA

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Section: ■ Conclusionmentioning

confidence: 99%