Development of QSAR-based (MLR/ANN) predictive models for effective design of pyridazine corrosion inhibitors

A data-driven QSPR model for screening organic corrosion inhibitors for carbon steel using machine learning techniques

“…Specifically, the utilization of the GB algorithm in conjunction with cheminformatics-derived descriptors selected by the PFI method outperforms the performance achieved by employing the NN algorithm with quantum chemically-derived descriptors and adsorption energies on the PQ-41 dataset. 13 This superior performance extends to comparisons with the NN algorithm combined with five selected quantum chemically-derived and cheminformatics-derived descriptors on the P-20 and IL-30 datasets, 14,15 as well as the integration of deep learning models, such as DMPNN, with cheminformatics-derived descriptors on the CO-270 dataset. 17…”

Artificial Intelligence Berbasis QSPR Dalam Kajian Inhibitor Korosi

“…Deskriptor kimia kuantum dari inhibitor merupakan faktor kunci dalam penghambatan korosi. Penghambatan korosi sangat bergantung pada reaktivitas kimiawi dari molekul inhibitor yang direpresentasikan dalam beragam deskriptor kimia kuantum [17], [18], [21]. Deskriptor kimia kuantum yang umumnya digunakan sebagai fitur dalam dataset untuk mengevaluasi korelasinya terhadap efisiensi inhibisi korosi diantaranya energi HOMO, energi LUMO, energi gap (∆E), potensial ionisasi (I), afinitas elektron (A), global hardness (η), global softness (σ), elektronegativitas (χ), momen dipol (μ), elektrofilisitas (ω), fraksi elektron yang ditransfer (∆N), energi total (TE), dan lain-lainnya.…”

“…Model prediksi yang baik ditunjukkan oleh nilai RMSE yang rendah dan R 2 yang mendekati 1. Metrik kesalahan statistik ini digunakan untuk menilai keakuratan model, dimana kesalahan statistik yang lebih rendah menunjukkan prediktabilitas model yang lebih baik [18], [27].…”

Camphor tree bark extract as green corrosion inhibitor of LCS in 0.5 M H2SO4 with and without salt effect

“…The majority of inhibitor defense is based on the adsorption of inhibitor molecules on metal surfaces, followed by the creation of a protective layer [25,26]. Quantitative structure-activity relationships have been studied, and the relation between the chemical structure of compounds and their inhibition efficiencies toward corrosion of different metal surfaces were reported [27][28][29][30][31][32][33]. Many corrosion inhibitors used in operation were natural products derived from plant parts such as roots, bark, seeds, stems, leaves, flowers, and fruits [34][35][36][37].…”