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Journal : JOURNAL OF APPLIED INFORMATICS AND COMPUTING

Gaussian Mixture-Based Data Augmentation Improves QSAR Prediction of Corrosion Inhibition Efficiency Ignasius, Darnell; Akrom, Muhamad; Budi, Setyo
Journal of Applied Informatics and Computing Vol. 9 No. 5 (2025): October 2025
Publisher : Politeknik Negeri Batam

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.30871/jaic.v9i5.10895

Abstract

Predicting corrosion inhibition efficiency IE (%) is often hindered by small, heterogeneous datasets. This study proposes a Gaussian mixture–based data augmentation pipeline to strengthen QSAR generalization under data scarcity. A curated set of 70 drug-like compounds with 14 physicochemical and quantum descriptors was cleaned, split 90/10 (train/test), and transformed using a Quantile Transformer followed by a Robust Scaler. A Gaussian Mixture model (GMM) with 2–5 components selected by the variational lower bound was fitted to the transformed training features and used to generate up to 2,500 synthetic samples. Eight regressors (Gaussian Process, Decision Tree, Random Forest, Bagging, Gradient Boosting, Extra Trees, SVR, and KNN) were evaluated on the held-out test set using R2 and RMSE. Augmentation improved performance across several families: for example, Gaussian Process R2 improved from −1.54 to 0.54 (RMSE 11.71 to 5.01) and Decision Tree R2 from −0.33 to 0.63 (RMSE 8.48 to 4.44), Bagging and Random Forest showed R2 increases of 0.67 and 0.40, respectively. The optimal synthetic size varied by model.
Co-Authors Achmad Nuruddin Safriandono Achmad Wahid Kurniawan Ahmad Akrom, Muhamad Alfa Trisnapradika, Gustina Alzami, Farrikh Amboro, Lulut Andi Rahmad Rahim Andini, Rintin Zulfia Andriani Eko Prihatiningrum, Andriani Eko Apriliyanto, Heru Assyafa, Izza Atto’illah, Mochamad Faiq Ayu Pertiwi Bahari, Nooryan Budi Widjajanto De Rosal Ignatius Moses Setiadi Fitriya, Zumrotus Nur Hagus Tarno Hanny Haryanto Harisa, Ardiawan Bagus Harun Al Azies Herfiani, Kheisya Talitha Herowati, Wise Herowati, Wise Herowati Hidayah, Devi Nurul Hidayat, Moh. Hamdan Husain, Mochammad Jamaluddin Ifan Rizqa Ignasius, Darnell Ignatius Moses Setiadi, De Rosal Imam Sucahyo Imas Kania Rahman Indra Gamayanto Joko Susilo Kholis, Achmad Nur L. Budi Handoko Larasati, Kartika Mahardianti, Dinda Sarasatus Megantara, Rama Aria Moch Anjas Aprihartha Muljono Muljono Muslih Muslih Nafisa, Zahrun Nisa, Isnaini Maulidatu Noor Ageng Setiyanto, Noor Ageng Nur Lailiyah, Wiharyanti Nur Ramadhan, Ashary Nur Safitri, Aprilyani Nurcahyanti, Desy Nurhindarto, Aris Nurjanah, Indah Nurjannah, Indah Pertiwi, Riska Indah Guritno Gita Prabowo, Wahyu Aji Eko Priyadarshini, Rossyda Putra, Zidane Triananda Rahardiansyah, Wahyu Indra Dwiki Rahmad Jumadi Rahman, Imas Kania Rahmawati, Tutus Ramadhan Rakhmat Sani Redjeki, Endah Sri Rini Anggraeni Rofiani, Rofiani Rohmatin Agustina Safitri, Aprilyani Nur Safitri, Riana Intan Sari, Sasmita Sasono Wibowo Sastra, Akhmad Sendi Novianto Setiawan, Aries Shafira, Natasya Risha Soeleman, M Arief Sudiarso Sudiarso Sudibyo, Usman Suhaili, Suhaili Suherlan, Yayan Sukamto, Titien Suhartini Supriadi Rustad Sutrisno Adi Prayitno Suyud Widiono T. Sutojo Talitha, Talitha Anindya Trisnapradika, Gustina Alfa Wahid Kurniawan, Achmad Wahyuingsih, Novita Wati, Deny Dwi Kusuma Wibawa, Tangkas Surya Wiharyanti Nur Lailiyah Yustika, Aninda Zami, Farrikh Al Zumroh, Arofatuz