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RESEARCH PAPER · Materials Advances · 2022

Recent trends in computational tools and data-driven modeling for advanced materials

Varshika Singh, Santanu Patra, N. Arul Murugan, Dana‐Cristina Toncu, Ashutosh Tiwari

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Recent trends in computational tools and data-driven modeling for advanced materialsOriginalPriority of Materials Research for Reaching Climate Neutrality Goals12Computational investigations of stable multiple-cage-occupancy He clathrate-like hydrostructures2Future and Challenges of Coating Materials22Transformações de fases no estado sólido em aços maraging 13Ni (400) com variações nos teores de molibdênio e titânio.0Recent progress in reverse osmosis modeling: An overview100From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength41Effects of chain length on the structure and dynamics of polyvinyl chloride during atomistic molecular dynamics simulations20The positioning of biofuel cells-based biobatteries for net-zero energy future26Emergence of R&D World Links for Decentralized Facilities and International Cooperation1Machine Learning-Guided Protein Engineering209Machine Learning-Based Screening for Potential Singlet Fission Chromophores: The Challenge of Imbalanced Data Sets11Computational Insights into the Thermophysical, Conformational and Electronic Properties of Diketopyrrolopyrrole and Isoindigo Based Semiconducting Polymers1Screening of phytochemicals from Clerodendrum inerme (L.) Gaertn as potential anti-breast cancer compounds targeting EGFR: an in-silico approach10Lifetime estimation models and degradation mechanisms of elastomeric materials: A critical review51Modeling and simulation of shape memory nanocomposites0ChatGPT in the Material Design: Selected Case Studies to Assess the Potential of ChatGPT36Atomistic simulation assisted error-inclusive Bayesian machine learning for probabilistically unraveling the mechanical properties of solidified metals6Accelerating Elastic Property Prediction in Fe-C Alloys through Coupling of Molecular Dynamics and Machine Learning93D Model of Carbon Diffusion during Diffusional Phase Transformations1Design of Molecularly Imprinted Polymers Using Supercritical Carbon Dioxide Technology20Methods and applications of machine learning in computational design of optoelectronic semiconductors22Unveiling ductile, rare-earth-free structural materials: A DFT exploration of MnTi and MnZr0Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors85Design of mechanically intelligent structures: Review of modelling stimuli-responsive materials for adaptive structures33Multiscale computational modeling techniques in study and design of 2D materials: recent advances, challenges, and opportunities25Machine learning meets enzyme engineering: examples in the design of polyethylene terephthalate hydrolases12Application of a neural network model with multimodal fusion for fluorescence spectroscopy5Computer-aided methods for nanoferrite applications in environmental remediation1Thermal decomposition and atmospheric pressure chemical ionization of alanine using ion mobility spectrometry and computational study1Regulatory Insights into Artificial Intelligence in Drug Delivery and Medical Devices0The application of machine learning in 3D/4D printed stimuli-responsive hydrogels30Conceptual Foundations for Scientific Audit Trails in Materials AI Systems0Current advances in data-driven modeling and computational tools for novel materials0Expediting field-effect transistor chemical sensor design with neuromorphic spiking graph neural networks5Machine Learning-Based Prediction and Interpretation of Electrochemical Biosensor Responses: A Comprehensive Framework0Machine Learning-Based Prediction and Interpretation of Electrochemical Biosensor Responses: A Comprehensive Framework0Shape anisotropy in iron oxide nanocrystals: ligand field and photocatalytic efficiency under tropical sunlight1Transforming Carbon-Based Material: The Role of AI and ML Regression Techniques in Material Science0Prediction of Exchange Bias for Magnetic Heterostructure Nanoparticles with Machine Learning4Interpretable machine learning for optimizing piezoresistivity of carbon nanotube polymer nanocomposites for strain sensing3Bimetallic HZSM-5 catalysts: A review on the aromatisation of light alkanes (C1-C5) and liquefied petroleum gas (LPG) for benzene, toluene, and xylene (BTX) production6The Influence of Ionizing Radiation on Quantification for In Situ and Operando Liquid‐Phase Electron Microscopy50Machine Learning-Driven Prediction of Composite Materials Properties Based on Experimental Testing Data56JOYCE3.0: A General Protocol for the Specific Parametrization of Accurate Intramolecular Quantum Mechanically Derived Force Fields10The Role of Artificial Intelligence in Microstructural Characterization of Ferrous Materials: A Review of Tools, Findings, and Research Challenges1A comprehensive review and trends in lubrication modelling30Machine Learning in nanoarchitectonics24Computational insights into PAN-based carbon fiber advancements: Simulation techniques, microstructural-property relationship, and future directions17Molecular simulations: From fundamental principles to applications in gaseous pollutant control6Theoretical Assessment of PMMA’s Potential to Remove Beta Blockers from the Aquatic Environment Using Atomistic Calculations0Transforming Computational Nanotechnology: Accelerating Material Discovery, Design, and Property Prediction through Soft Computing Techniques24A Review of Static and Dynamic Analysis in Functionally Graded Materials with Material Nonlinearities5Future Manufacturing with AI-Driven Particle Vision Analysis in the Microscopic World5Molecular dynamics simulations of proteins: an in-depth review of computational strategies, structural insights, and their role in medicinal chemistry and drug development16How do transport mechanisms shape material design in RO membranes? A molecular dynamics perspective1Interdisciplinary Synthesis in Architecture: A Comparative Study of Technological Innovation and Cultural Agency0A Brief Review on the Exploration of Nanocomposites and Their Properties Through Computational Methods for Biological Activity Evaluation2Density Functional Theory: A Quantum Mechanical Framework for Novel Materials Design3Advancing predictive modeling in computational chemistry through quantum chemistry, molecular mechanics, and machine learning14Nb2O5 solid solution in corundum: experimental evidence beyond thermodynamic predictions1Computational Methods for Predicting Material Properties in Industry 4.00Computational tools in the development of new ceramic materials0Data-driven materials discovery for inverted perovskite solar cells: machine learning in screening, design, and performance optimization0Metallic biomaterials in soft tissue fixation: Applications in wound closure, tendon repair, and vascular ligation0Perspectives on modeling/simulation of nanofibers/hybrid nanofibers0Conservative data-driven finite element framework with adaptive hp-refinement for diffusion problems with material uncertainty0From Processing to Performance: Innovations and Challenges in Ceramic-Based Materials8Multiscale modeling and simulation of composite materials: Methods, AI integration, and challenges2Insight into high-entropy oxides as anodes, cathodes, and solid-state electrolytes for advancing Li-ion batteries: A comprehensive review4Capturing the Multiscale Nature of Bone Behavior: Classical, Data-Driven and Hybrid Techniques1Machine learning-driven SSbD strategy for discovering next-generation anodes in solid oxide electrolysis cells2Integration of sustainable nanotechnology with artificial intelligence of things (AIoT) for environmental applications1From Quantum Mechanics to Coarse-Grained Models: Bridging the Gap toward Polymer Rational Design1Progress in Catalytic Roles of Hexagonal Boron Nitride in Oxidative Dehydrogenation, Water Splitting, and Pollutant Degradation0Polymer informatics: Integrating data‐driven strategies, advanced machine learning, and automated synthesis for next‐generation polymer design2Thermodynamic properties of liquid mixtures: Benchmarking the transferability of general purpose and quantum-mechanically derived force fields0Computer simulation of polymer nanocomposites: Challenges and perspectives0Polymer-based hydrogen barrier coatings: Material design, mechanisms, and theoretical simulation0Machine learning and AI-driven digital twins in manufacturing of advanced metal alloys and compounds: A review1Artificial intelligence-assisted design and optimization of radiation shielding materials for medical applications0From molecular descriptors to data-driven design: Multiscale modelling and machine learning for shape memory polymers0Microwave-assisted green synthesis of ZnO/polyacrylamide hybrids: A study on interfacial stabilization and predicted degradation pathways for cefuroxime0Microstructural images reconstruction of heterogeneous materials using generative adversarial networks0Artificial intelligence for advanced alloy: multiscale simulation, intelligent manufacturing, high-throughput characterization, and service performance intelligent assessment0

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  3. Future and Challenges of Coating Materials

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  4. Transformações de fases no estado sólido em aços maraging 13Ni (400) com variações nos teores de molibdênio e titânio.

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  5. Recent progress in reverse osmosis modeling: An overview

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  6. From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength

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  7. Effects of chain length on the structure and dynamics of polyvinyl chloride during atomistic molecular dynamics simulations

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  9. Emergence of R&D World Links for Decentralized Facilities and International Cooperation

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  11. Machine Learning-Based Screening for Potential Singlet Fission Chromophores: The Challenge of Imbalanced Data Sets

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  13. Screening of phytochemicals from Clerodendrum inerme (L.) Gaertn as potential anti-breast cancer compounds targeting EGFR: an in-silico approach

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  14. Lifetime estimation models and degradation mechanisms of elastomeric materials: A critical review

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  50. Theoretical Assessment of PMMA’s Potential to Remove Beta Blockers from the Aquatic Environment Using Atomistic Calculations

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