Yazar "Mahmoud, Mohamed H.H." seçeneğine göre listele

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    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.
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    A machine learning assisted designing and chemical space generation of benzophenone based organic semiconductors with low lying LUMO energies
    (Elsevier Ltd, 2025) Güleryüz, Cihat; Hassan, Abrar U.; Güleryüz, Hasan; Kyhoiesh, Hussein A.K.; Mahmoud, Mohamed H.H.
    Current study presents a machine learning (ML) approach to design benzophenone-based organic chromophore with their lowest possible LUMO energy (ELUMO). A dataset of their 1142 donors is collected from literature and their molecular descriptors are designed by using RDKit. Among various models, the Random Forest regression model produces accurate results to predict their ELUMO values. Based on these predictions, their 5000 new donors are designed with their Synthetic Accessibility Likelihood Index (SALI) scores. Their SHAP value analysis reveals that their electro topological state indices are the most critical descriptors to lowering ELUMOs. The top- performing donor are further extended with acceptors and their photovoltaic (PV) properties by density functional theory (DFT). Their results show their maximum open-circuit voltage (Voc) of 2.30 V, a short-circuit current (Jsc) of 47.19 mA/cm2, and a light-harvesting efficiency (LHE) of 93 %. This study demonstrates the potential of ML assisted design to design new organic chromophores.
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    A rapid UV/Vis assisted designing of benzodithiophene based polymers by machine learning to predict their light absorption for photovoltaics
    (Elsevier B.V., 2025) Hassan, Abrar U.; Güleryüz, Cihat; Sumrra, Sajjad H.; Noreen, Sadaf; Mahmoud, Mohamed H.H.
    As global energy demands escalate, developing high-performance photovoltaic (PV) materials through accelerated design methodologies is imperative. A machine learning (ML) assisted predictive models are used to accelerate the design of benzodithiophene (BDT)-based polymers for their PV applications. The current approach leverages a curated dataset of 191 compounds with experimental UV–Vis spectra, mapped to molecular electronic descriptors via RDKit. Random Forest modeling yields a predictive framework (R2 = 0.98) for predicting their maximum absorption (λmax). After it, their 5000 new designs as novel polymers, identifying top performers with Synthetic Accessibility Likelihood Index scores up to 57, ensuring synthesis feasibility have also been designed. Feature importance analysis highlights MaxPartialCharge and Aromatic rings as crucial descriptors. The designed materials exhibit optimal energy gaps (1.35–2.0 eV), paving the way for efficient PV devices. The computed UV–Vis spectra of best predicted polymers are studied with their λmax range of 487–987 nm showing a significant redshift behavior. The designed polymers presents and good potential towards and they can be good candidates for organic solar cell applications.
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    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.