Machine Learning Approaches in Polymer Science: Progress and Fundamental for a New Paradigm

SmartMat, Journal Year: 2025, Volume and Issue: 6(1)

Published: Jan. 9, 2025

ABSTRACT Machine learning (ML), material genome, and big data approaches are highly overlapped in their strategies, algorithms, models. They can target various definitions, distributions, correlations of concerned physical parameters given polymer systems, have expanding applications as a new paradigm indispensable to conventional ones. Their inherent advantages building quantitative multivariate largely enhanced the capability scientific understanding discoveries, thus facilitating mechanism exploration, prediction, high‐throughput screening, optimization, rational inverse designs. This article summarizes representative progress recent two decades focusing on design, preparation, application, sustainable development materials based exploration key composition–process–structure–property–performance relationship. The integration both data‐driven insights through ML deepen fundamental discover novel is categorically presented. Despite construction application robust models, strategies algorithms deal with variant tasks science still rapid growth. challenges prospects then We believe that innovation will thrive along approaches, from efficient design applications.

Language: Английский

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Machine Learning Aided Design and Optimization of Antifouling Surfaces

Langmuir, Journal Year: 2024, Volume and Issue: 40(43), P. 22504 - 22515

Published: Oct. 16, 2024

Antifouling surfaces, renowned for their strong surface resistance to proteins, cells, or tissues in various biological and environmental conditions, have broad applications implanted devices, antibacterial coatings, biosensors, responsive materials, water treatment, lab-on-a-chip. While extensive experimental research exists on antifouling machine learning studies this topic are relatively few. This perspective specifically focuses exploring the complex relationships between composition, structure, properties of examining how these factors correlate with hydration protein adsorption. Different models been developed analyze predict single multiple adsorptions types ranging from structureless surfaces well-ordered rigid self-assembled monolayers, dynamically ordered polymer brushes, filtration membranes. These not only identify key descriptors functional groups critical performance (surface hydration, adsorption) but also a specific surface. Recognizing current challenges, delineates future directions field. By leveraging comparing approaches, it aims advance both design fundamental understanding thereby pushing boundaries innovation

Language: Английский

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Electrocatalysts for Hydrogen Production – Catalyst Design Strategies Based on Crystal Structures of Multimetal Oxides

The Chemical Record, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 18, 2025

Abstract Solid‐state crystalline multimetal oxides have been widely studied for their applications as electrode materials, e. g., in fuel cells, water electrolyzer, lithium‐ion batteries, and metal‐air batteries. Particularly, hydrogen production via electrolysis is considered a key technology realizing sustainable circular carbon society. Enhancing the activity of electrocatalysts critical challenge improving efficiency technology. Thus, strategies designing prominent catalyst materials drawn considerable attention. Our group has conducting research aimed at establishing comprehensive design rational rapid development highly active catalysts. In this Personal Account, we present our efforts on enhancing cost‐efficient nonprecious metal‐based oxide catalysts oxygen evolution reaction anode electrolysis. Specifically, propose based crystal structures demonstrate how these contributed to electrocatalysts.

Language: Английский

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Tuning Membrane Surfaces via Polydopamine-mediated Click Reaction and Analysis of Antifouling Properties

Journal of Membrane Science, Journal Year: 2025, Volume and Issue: unknown, P. 123896 - 123896

Published: Feb. 1, 2025

Language: Английский

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The interplay between grafting density and protein biofouling of polymer brushes: Curious case of polyzwitterions

Published: Feb. 1, 2025

Language: Английский

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Protein Interaction with Zwitterionic Spherical Polyelectrolyte Brushes as Observed by Small Angle X-ray Scattering

Biomacromolecules, Journal Year: 2025, Volume and Issue: unknown

Published: March 4, 2025

Understanding how zwitterionic spherical polyelectrolyte brushes (SPB) fulfill their antifouling functions requires knowledge of interactions with exogenous nanoparticles, such as proteins. In this study, SPB were synthesized by grafting 3-[(2-(methacryloyloxy)ethyl)dimethylammonio]propanoate (CBMA) and [2-(methacryloyloxy)ethyl]dimethyl-(3-sulfopropyl) ammonium hydroxide (SBMA) onto a polystyrene core via photoemulsion polymerization. Small-angle X-ray scattering was employed to elucidate the protein adsorption behaviors SAXS results revealed that both PCBMA PSBMA exhibit minimal compared cationic anionic SPB. maintained consistent resistance across various conditions. However, demonstrated tunable properties, enabled controllable ionization carboxyl groups on brush chains while maintaining consistently low overall adsorption. These insights enhance our understanding offer an experimental theoretical basis for application in biomaterials technologies.

Language: Английский

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Machine Learning for Quantitative Prediction of Protein Adsorption on Well-Defined Polymer Brush Surfaces with Diverse Chemical Properties

Langmuir, Journal Year: 2025, Volume and Issue: unknown

Published: March 12, 2025

Polymer informatics has attracted increasing attention because machine learning can establish quantitative structure-property relationships in polymer materials. Understanding and controlling protein adsorption on surfaces are crucial for various applications, such as immobilization supports, biosensors, antibiofouling surfaces. However, is a complex phenomenon that difficult to predict quantitatively owing the involvement of multiple factors. Therefore, this study aims model densely packed brushes with chemical structures, these well-suited analyzing correlations between polymer's structure amount during initial adsorption. Two proteins, bovine serum albumin (BSA) lysozyme, adopted target expectation differences their charge profiles will be reflected resulting model. The descriptors brush include grafted structures (thickness) properties, which described by contact angle ζ potential. This allows physicochemical knowledge incorporated into Random forest exhibits best performance all situations, accurately predicting amounts adsorbed BSA lysozyme. In addition, prediction potential also enables explainable based theoretical molecular descriptors, ensuring no characteristics overlooked. Moreover, used analyze contributions electrostatic hydrophobic interactions conclusion, developed surfaces, incorporating structure, angle, It provides predictions analyzes roles interactions, advancing design functional applications biosensors antifouling technologies.

Language: Английский

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Multiscale Modeling and Simulation of Zwitterionic Anti-fouling Materials

Langmuir, Journal Year: 2025, Volume and Issue: unknown

Published: March 19, 2025

Zwitterionic materials with cationic and anionic moieties in the same chain, being electrically neutral, have excellent hydrophilicity, stability, biocompatibility, outstanding anti-biofouling performance. Because of their unique properties, zwitterionic are widely applied to membrane separation, drug delivery, surface coating, etc. However, what is root properties? It necessary study structure-property relationships compounds guide design development materials. Modeling simulation methods considered be efficient technologies for understanding advanced principle. This Review systematically summarizes computational exploration recent years. First, classes summarized. Second, different scale introduced briefly. To reveal materials, multiscale modeling studies at spatial temporal scales The results indicated that strong electrostatic interaction between zwitterions water molecules promotes formation a stable hydration layer, namely, superhydrophilicity, leading anti-fouling properties. Finally, we offer our viewpoint on application techniques future. work establishes bridge from atomic molecular mesoscopic macroscopic helps provide an in-depth

Language: Английский

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Self-Assembled Monolayers as Platforms for Nanobiotechnology and Biointerface Research: Fabrication, Analysis, Mechanisms, and Design

ACS Applied Nano Materials, Journal Year: 2025, Volume and Issue: unknown

Published: April 23, 2025

Language: Английский

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Biofouling-resistant membranes based on active attack and passive defence strategies: A comprehensive review and future challenges

Desalination, Journal Year: 2025, Volume and Issue: unknown, P. 118965 - 118965

Published: April 1, 2025

Language: Английский

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