Traditional QSAR in Corrosion Prediction using AI
Description
By uBy using quantum chemical descriptors derived from Density Functional Theory (DFT) (such as energy HOMO LUMO , and electron transfer properties), we trained an ANN model to find complex, non-linear relationships between a molecule’s structure and its inhibition efficiency.sing quantum chemical desBy using quantum chemical descriptors derived from Density Functional Theory (DFT) (such as enerBy using quantum chemical descriptors derived from Density Functional Theory (DFT) (such as energy HOMO LUMO , and electron transfer properties), we trained an ANN model to find complex, non-linear relationships between a molecule’s structure and its inhibition efficiency.gy levels $E_{\text{HOMO}}$, $E_{\text{LUMO}}$, and electron transfer pBy using quantum chemical descriptors derived from Density Functional Theory (DFT) (such as energy HOMO LUMO , and electron transfer properties), we trained an ANN model to find complex, non-linear relationships between a molecule’s structure and its inhibition efficiency.roperties), we trainesssd an ANN model to find complex, non-linear relationships between a molecule’s structure and its inhibition efficiency.criptors derived from Density Functional Theory (DFT) (such as energy levels $E_{\text{HOMO}}$, $E_{\text{LUMO}}$, and electron transfer properties), we trained an ANN model to find complex, non-linear relationships between a molecule’s structure and its inhibition efficiency.
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Institutions
- Bani-Waleed UniversityMişrātah, Bani Walid