Yazar "El Azab, Islam H." seçeneğine göre listele

Listeleniyor 1 - 3 / 3
  • [ X ]
    Öğe
    A graph neural network assisted reverse polymers engineering to design low bandgap benzothiophene polymers for light harvesting applications
    (Elsevier Ltd, 2025) Hassan, Abrar U.; Güleryüz, Cihat; El Azab, Islam H.; Elnaggar, Ashraf Y.; Mahmoud, Mohamed H.H.
    In this study, we present a novel approach to reverse polymer engineering utilizing a Graph Neural Network (GNN) framework to design low bandgap benzothiophene (BT) polymers for light harvesting applications. We have curated an extensive dataset comprising 57,556 structure-property pairs of BT-based compounds, leveraging expert knowledge to enhance the quality and relevance of the data. Our Transformer-Assisted Oriented pretrained model for on-demand polymer generation (TAO) demonstrates exceptional performance, achieving a chemical validity rate of 99.27 % in top-1 generation mode across a test set of 6000 generated polymers, marking the highest success rate reported among polymer generative models to date. Throughout the training process, the loss steadily decreased with each epoch, indicating that the model was learning effectively from the data. The model predictive accuracy is further validated by an impressive average R2 value of 0.96 for 15 defined properties, highlighting the TAO with its robust capabilities in polymer design. The newly designed polymers exhibit a bandgap range of 1.5–3.40 eV, making them promising candidates for light harvesting applications. Additionally, their highest Synthetic Accessibility Likelihood Index (SALI) scores reach up to 17 and also indicates that the majority of these polymers are amenable to synthesis. This work not only advances the field of polymer design but also provides a powerful tool for the targeted development of materials with specific electronic properties.
  • [ X ]
    Öğe
    A machine learning and DFT assisted analysis of benzodithiophene based organic dyes for possible photovoltaic applications
    (Elsevier B.V., 2025) Güleryüz, Cihat; Sumrra, Sajjad H.; Hassan, Abrar U.; Mohyuddin, Ayesha; Waheeb, Azal S.; Awad, Masar A.; Jalfan, Ayad R.; Noreen, Sadaf; Kyhoiesh, Hussein A.K.; El Azab, Islam H.
    We present a synergistic approach to combine Machine Learning (ML), Density Functional Theory (DFT), and molecular descriptor analysis for designing high-performance benzodithiophene (BDT) based chromophores. A dataset of 366 BDT incorporated moieties is compiled from literature while their molecular descriptors are designed by using Python programming language. Linear and Random Forest Regression models produces best results to predict their exciton binding energy (Eb) with their R-Squared (R2) value 0.87 and 0.94 respectively. Their DFT calculations provides additional features, including molecular charges. Their ML models also reveals that their Eb values are a crucial predictor for their photovoltaic (PV) performance as its lower value could facilitate efficient charge carrier separation. For this, their hydrogen bond acceptors (HBA) and topological polar surface area (TPSA) emerges as key descriptors during their regression analysis. Their DFT validation shows negligible differences in their molecular charges to suggest their electron donor/acceptor moieties can significantly impact their chromophore nature. The current research work is helpful for efficiently screening the suitability of organic chromophores for their PV applications through advanced computational tools.
  • [ X ]
    Öğe
    Exploring the structural basis of crystals that affect nonlinear optical responses: An experimental and machine learning quest
    (Elsevier B.V., 2025) Hassan, Abrar U.; Güleryüz, Cihat; El Azab, Islam H.; Elnaggar, Ashraf Y.; Mahmoud, Mohamed H.H.
    Machine learning can enable a computational framework to learn from data, thereby enhancing decision-making for targeted properties. Based on the significance of nonconjugated crystals as effective switches, an ML based approach has been applied to evaluate driving forces behind their polarizability/hyperpolarizability related hyper-Rayleigh Scattering (βHRS). For this, a dataset of relevant 1,3,5-triazine-2,4,6-triamine related structures in collected from peer reviewed literature to design its molecular descriptors. The designed dataset is trained on different regression models along with their cross-validation techniques include K-Fold and Leave One Group Out. It shows that Random Forest Regression can predict their polarizabilities with a fair accuracy (R2 = 0.83). Additionally, it shows its energy gaps (Egaps) ranging from 4.62 to 4.89 eV, with the smallest gap observed in ethanol. Understanding both these theoretical and experimental calculations can significantly help in selecting materials for targeted purposes, including sensors, electronic devices, and catalysis. Furthermore, insights into nucleophilic tendencies and charge distributions aids in designing new materials with tailored properties, expanding their use in various applications across chemistry, materials science, and other fields. The ML techniques prove its effectiveness to predict polarizabilities in response to its computational realm due to feature design, regression models with their cross-validations.