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RESEARCH PAPER · ACS Nano · 2022

Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis

Ruoxi Yang, Caitlin A. McCandler, Oxana Andriuc, Martin Siron, Rachel Woods‐Robinson, Matthew K. Horton, Kristin Aslaug Persson

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Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and SynthesisOriginalExperimental and Computational Approaches to Sulfonated Poly(arylene ether sulfone) Synthesis Using Different Halogen Atoms at the Reactive Site0Investigating magnetic van der Waals materials using data-driven approaches12Best Practices for Simulations and Calculations of Nanomaterials for Energy Applications: Avoiding “Garbage In, Garbage Out”10Bio-inspired synthesis and characterizations of groundnut shells-mediated Cu/CuO/Cu2O nanoparticles for anticancer, antioxidant, and DNA damage activities32Synergistic impact of nanomaterials and plant probiotics in agriculture: A tale of two-way strategy for long-term sustainability110Prediction of new (TiO2)n n = 21–25 clusters by means of GA plus DFT calculations: A possible biological application3Boundary Graph Neural Networks for 3D Simulations21Intelligent nanomaterials for cancer therapy: recent progresses and future possibilities15A review on exhaust gas after-treatment of lean-burn natural gas engines – From fundamentals to application88Application of Artificial Intelligence in the Exploration and Optimization of Biomedical Nanomaterials91Atomistic insights into the enhanced Na storage performance of CuP2 anchored on single vacancy graphene8Fundamentals of Computational Design in Nanomaterials2Harnessing Nanobiostimulants for Sustainable Agriculture: Unraveling Plant-Microbe Synergies3HARNESSING PHONON WAVE RESONANCE IN CARBYNE-ENRICHED NANO-INTERFACES TO ENHANCE ENERGY RELEASE IN NANOENERGETIC MATERIALS1Improving the Thermionic Energy Conversion Efficiency Through Fine-Tuning Functional Characteristics of Multilayer Carbyne-Enriched Nano-Interfaces1Sustainable Nanomaterials in Machine Learning: Occurrence and Applications1Expanding the Horizons of Machine Learning in Nanomaterials to Chiral Nanostructures74Exploring the impact of zinc oxide nanoparticles on fish and fish-food organisms: A review50A Meta-Analysis to Revisit the Property–Aggregation Relationships of Carbon Nanomaterials: Experimental Observations versus Predictions of the DLVO Theory17A review on the applications of graph neural networks in materials science at the atomic scale62Progress in the Computer‐Aided Analysis in Multiple Aspects of Nanocatalysis Research4Two heads are better than one: Unravelling the potential Impact of Artificial Intelligence in nanotechnology58Biogenic nanoparticles: pioneering a new era in breast cancer therapeutics—a comprehensive review15From Design to Device: Challenges and Opportunities in Computational Discovery of p -Type Transparent Conductors18CHILI: Ch emically- I nformed L arge-scale I norganic Nanomaterials Dataset for Advancing Graph Machine Learning2GenAI for Scientific Discovery in Electrochemical Energy Storage: State‐of‐the‐Art and Perspectives from Nano‐ and Micro‐Scale11A review on the role of molecular dynamics in discovering behaviors, heat transfer, and properties of nanofluids12Overview of nanoengineering: synthesis, classification, characterization, functionality, and applications0Design principles of fluoroether solvents for lithium metal battery electrolytes unveiled by extensive molecular simulation and machine learning33Predicting and Accelerating Nanomaterial Synthesis Using Machine Learning Featurization32Quantum dots@layered double hydroxides: Emerging nanocomposites for multifaceted applications35Integrating nanomaterials and plant growth-promoting rhizobacteria for enhanced plant disease management: an overview15Advanced computational techniques: Bridging metaheuristic optimization and deep learning for material design through image enhancement9DFT insights into the mechanical properties of NMs9An Agricultural Big Data-Driven Supply Chain Risk Management and Decision Support System2REINFORCEMENT LEARNING STRATEGIES FOR DEVELOPING SMART QUANTUM NANOMATERIALS TO ENHANCE CIRCULAR ECONOMY AND WASTE MANAGEMENT SYSTEMS4Deep learning-assisted methods for accelerating the intelligent screening of novel 2D materials: New perspectives focusing on data collection and description6Chemoresistive Gas Sensors Based on Noble-Metal-Decorated Metal Oxide Semiconductors for H2 Detection33Thermoresponsive Nanocarriers Transduced by Inorganic Nanoparticles: Design Considerations and Applications in Drug Delivery7Advancing perovskite photovoltaic technology through machine learning‐driven automation49Size-dependent nonlinear mechanics of indium nitride nanosheets under tension: A spring-based finite element method0Intelligent Systems for Inorganic Nanomaterial Synthesis38Applications of density functional theory and machine learning in nanomaterials: A review51Using Machine Learning to Fast-Track Peptide Nanomaterial Discovery26Theoretical Insights into the Chemical Bonding, Electronic Structure, and Spectroscopic Properties of the Lanarkite Pb2SO5 Structure0Reaching new frontiers in nanoelectronics through artificial intelligence4Transforming Computational Nanotechnology: Accelerating Material Discovery, Design, and Property Prediction through Soft Computing Techniques24Accelerated data-driven materials science with the Materials Project300Past, present, prospect: AI‐driven evolution of low‐dimensional material design for sustainable environmental solutions16Therapeutic potential of polysaccharides in inflammation: current insights and future directions7A review on the strategies for green building construction: The role of nanomaterials in green buildings for a sustainable future4The emerging role of machine learning in nanomaterials research: applications, challenges, and future directions8A high-throughput framework for predicting surface density of states from bulk electronic structure0A Brief Review on the Exploration of Nanocomposites and Their Properties Through Computational Methods for Biological Activity Evaluation2Leveraging AI Innovation in Nanomaterials, Synthesis, Characterization, and Device Design0Atom-level descriptors and explainable prediction of iron carbide nanoparticles' cytotoxicity via the Enalos Cloud platform0Advances in synthesis and characterization of bionanomaterials by using artificial intelligence and machine learning techniques: A critical review3Plasmonic–heterojunction nanostructures: Mechanistic design for photocatalysis, energy conversion, and advanced biosensing18Machine learning for nanoparticle-based imaging: From rational design to precision diagnosis4A review on algorithmic approaches for nano material design and optimization in advanced engineering applications2Antibacterial mechanisms of 2D nanomaterials: pathways to safer water purification0Future Trends in Nanotechnology1Integrating Quantum Computing into Sustainable Carbon-Capture Materials Research: Opportunities and Perspectives0Self-assembling nanocomposites for smart drug delivery: towards personalized and stimuli-responsive therapeutics16Sustainable Circular Manufacturing Using Smart Nanomaterials0Accelerated discovery of MM ′ XT 2 MXenes for catalysis, electronics, and energy storage using supervised machine learning1Safe and sustainable by design with ML/AI: A transformative approach to advancing nanotechnology6The Evolution of Nanoparticle Regulation: A Meta-Analysis of Research Trends and Historical Parallels (2015–2025)5Engineered MgO Nanoparticles with Tunable Electronic Signatures for Energy Applications2AI-driven nanomedicine for cancer theranostics30Photocatalytic hydrogen production: Materials design, system engineering, and data-driven advances10From Discovery to Deliverables: Bridging the Machine Learning, Synthesis, and Characterization Gap in Nanoscale Materials1Simulation-augmented learning for ballistic performance prediction of ultra-high-strength steel0Graph-theoretic visualization of ion conduction pathways: Concepts and a tutorial0Data-Driven Engineering of Antimicrobial Nanomaterials for Food Safety and Biomedical Systems8Multifunctional nanotherapeutics for tumor microenvironment modulation in solid tumor therapy0Measurement-Aware Computational Modeling for Optical Spectrometry in Scattering-Dominated Systems0Nanostructured Ion Conductor Design for Highly Efficient Ion Transport0Metal-Graphitic Nanocapsules for Molecular Spectroscopy-Based Chemical Analysis, Biosensing, and Targeted Diagnosis0Self-driving laboratories for sustainable materials discovery: Autonomous experimentation and AI-driven optimization0Artificial intelligence-enabled green synthesis of nanomaterials: from predictive modeling to biomedical applications0Subnanometer Ptn anchors on NbSe2 enable enhanced H2 chemisorption and pronounced gas-sensing response0Machine learning-assisted scale-up continuous-flow synthesis of a metal fluoride nanocrystal library0

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