jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yunhui Zeng | Xin Jin
Source: iOptics (article, 2025-07-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

AI-empowered optical metasurfaces: From unit-cell optimization to system-level integration Optical metasurfaces, composed of subwavelength structures, represent an emerging class of optical devices capable of precisely manipulating electromagnetic wavefronts, enabling unprecedented miniaturization and planarization in optical systems. However, critical challenges remain across different stages from unit-cell design to system-level integration: at the unit-cell level, high computational costs, complex nonlinear design spaces, and sensitivity to fabrication errors impede rapid and robust design; at the metasurface level, precise modeling of inter-unit coupling, balancing multiple conflicting objectives, and achieving efficient real-time dynamic control remain difficult; at the system level, integration complexity, susceptibility to hardware noise and environmental variability, and incompatibility between optical design and backend reconstruction algorithms significantly limit overall performance. Recent advances in artificial intelligence (AI) have provided effective solutions to these issues. Specifically, AI techniques substantially reduce computational overhead, navigate complex nonlinear design spaces, and enhance robustness against manufacturing imperfections at the unit-cell stage; accurately model inter-unit interactions, facilitate efficient multi-objective optimization, and enable real-time dynamic metasurface reconfiguration; and at the system level, integrate optical design and backend reconstruction through end-to-end optimization frameworks, effectively mitigating environmental variability, hardware noise, and design-reconstruction incompatibility. This review systematically summarizes recent progress in AI-driven optical metasurface research, highlighting a clear trend from isolated component optimization toward integrated, end-to-end system-level optimization. All data are available in the main text or the supplementary materials from the corresponding author upon reasonable request. Unit (ring theory) ; Computer science ; Optics ; Electronic engineering ; Physics ; Engineering ; Mathematics ; Mathematics education Metamaterials and Metasurfaces Applications ; Advanced Memory and Neural Computing ; Neural Networks and Reservoir Computing
Authors: Zhiqiang Chen | Kangyao Zhang | Ye He
Source: Foods (article, 2025-12-03)
Field: Chemistry — Analytical Chemistry

Research Progress on the Application of Upconversion Nanoparticles in Heavy Metal Detection in Foodstuff Heavy metal contamination in foodstuff poses a serious threat to food safety and human health; therefore, the development of toxic heavy metal detection methods is crucial. However, lots of these methods, based on traditional nanomaterials, have unavoidable limitations, such as high instrument cost, complicated operation procedures, or a long analysis time, which restrict their wide application in heavy metal detection. This review aims to conduct a systematic overview of major analytical methods using novel upconversion nanoparticles (UCNPs) for assessing heavy metal ions in complex food matrices in the context of food safety and show their potential application prospects when combined with big data and artificial intelligence. Due to their unique optical properties, good bio-compatibility, and tunable interfacial chemistry, UCNPs have shown significant detection advantages in the field of food heavy metal analysis. The review summarizes the progress of the application of UCNPs in heavy metal detection in food. Despite the development of new technologies such as artificial intelligence, and the continuous optimization and improvement of its own design, the wide application of UCNPs in food safety detection still has great potential for further development. Context (archaeology) ; Heavy metals ; Food safety ; Photon upconversion ; Metal ions in aqueous solution ; Optical sensing ; Metal Analytical chemistry methods development ; bioluminescence and chemiluminescence research ; Luminescence Properties of Advanced Materials
Authors: Carson Farmer | Hector Medina
Source: ACS Omega (article, 2025-12-05)
Field: Materials Science — Materials Chemistry

Universal Interatomic Potentials with DFT for Understanding Orbital Localization in Polydimethylsiloxane-Amorphous Silica Nanocomposites To investigate molecular orbital localization in polydimethylsiloxane (PDMS) amorphous silica nanocomposites, an approach that integrates first-principles with data-driven methods is introduced: Integrated Modeling and Prediction using <i>Ab initio</i> and Combined Trained potentials for orbital localization (IMPACT4OL). This approach is used to accelerate the identification of localized orbitals near the polymer-nanoparticle interface in polymer nanocomposites (PNC). To accelerate the structure generation, machine-learned interatomic potentials (MLIPs) are utilized to perform molecular dynamics studies for studying the interfacial region with quantum mechanical methods. To investigate the adsorption behavior, various cross-linking densities of PDMS are utilized. While cross-links have been shown to induce defect sites for deep traps, for a small degree of polymerization of PDMS, they hinder the surface adsorption and, thereby, the locations of localized orbitals, which, in turn, can serve as trap sites. The acceleration of orbital localization, especially in large model systems, using IMPACT4OL facilitates the elucidation of intricate mechanisms and could help advance the development of novel PNC-based insulators and electrets. Furthermore, our method introduces a new path to advance understanding of the conformational dynamics for polymer-nanoparticle interface science and engineering. Molecular dynamics ; Atomic orbital ; Molecular orbital ; Polydimethylsiloxane ; Amorphous solid ; Adsorption ; Fragment molecular orbital ; Interatomic potential ; Polymer Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; Force Microscopy Techniques and Applications
Authors: Wen Shi | Chengxin Liu | Yuming Wen | Fei Dong | Xiaomei Wu | Tianqi Deng | Hongde Yu | Jiong Yang | Jinyang Xi
Source: Advanced Functional Materials (article, 2025-08-17)
Field: Materials Science — Materials Chemistry

Probing the Origin of 2D Covalent Organic Frameworks with High Thermoelectric Performance Down to the Ångström Level Abstract Covalent organic frameworks promise inexpensive, low‐toxic, and lightweight thermoelectrics for energy harvesting and temperature control. Nevertheless, systematic materials development has been hitherto impeded by a poor understanding on the relationships among performance, microscopic transport processes, and chemical structures. Here, by using a multi‐scale first‐principles computational scheme hybridizing the model‐driven and data‐driven learning approaches, an integrated framework describing their lattice and charge‐carrier dynamics is established, and thus advance the existing knowledge of synthesis and performance to the atomistic‐level understanding. It is unveiled that continuous tunable thermoelectric figure of merits of covalent organic frameworks can be achieved through the atomic‐scale chemical modifications, in which not only the high mobility but also the low lattice thermal conductivity lies at the heart of their decent thermoelectric efficiency. It is corroborated that the enhanced interlayer electronic couplings by substituting with relatively heavier elements minimizes the negative impacts caused by the inherent stacking disorder. Such a strategy concomitantly gives rise to the more low‐frequency optical phonons and the softened acoustic modes, markedly strengthening the vibrational anharmonicity and suppressing the thermal transport. It is anticipated that our new insights lay the groundwork for designing new thermoelectric covalent organic frameworks with higher performance. Materials science ; Thermoelectric effect ; Angstrom ; Covalent organic framework ; Thermoelectric materials ; Covalent bond ; Nanotechnology ; Engineering physics ; Optoelectronics ; Crystallography ; Thermodynamics ; Physics ; Composite material Advanced Thermoelectric Materials and Devices ; Covalent Organic Framework Applications ; Thermal properties of materials
Authors: Jize Cai | Meiqu Lu | Qin Huang | Fengbo Bai | Di Zhao | Hao Jiang | Junquan Chen
Source: Particle & Particle Systems Characterization (article, 2025-09-12)
Field: Materials Science — Biomaterials

A Review of Nano‐Calcium Carbonate and Its Applications: Preparation, Necessities, Biomedicine, and Environment Abstract Research on nano‐calcium carbonate, a nano‐scale branch of calcium carbonate, has gained prominence because of its large specific surface area, low biological toxicity, and superior biocompatibility, driving its extensive application in industrial processes and daily life. Recent advancements in synthesis techniques have improved the production efficiency and functional performance. However, developing scalable methods for producing high‐purity nano‐calcium carbonate that optimize both economic feasibility and environmental sustainability remains a critical challenge. Further investigation is required to advance intelligent and multifunctional high‐performance composite applications. To provide a comprehensive understanding of the current state of nano‐calcium carbonate research and expedite the translation of associated preparation and application technologies, this review begins with a multimethod preparation of nano‐calcium carbonate, focusing on its application in daily necessities, biomedicine, and the environment. It also explores how nano‐calcium carbonate enhances material performance and evaluates its impact before and after incorporation. In addition, the integration of artificial intelligence into nanoparticle research has been discussed as a promising strategy for optimizing synthesis, improving property prediction, and accelerating innovation. These insights aim to provide a comprehensive understanding of nano‐calcium carbonate while identifying future research directions to drive advancements in its applications. Carbonate ; Sustainability ; Calcium carbonate ; Scalability ; Production (economics) Calcium Carbonate Crystallization and Inhibition ; Nanoparticles: synthesis and applications ; Bone Tissue Engineering Materials
Authors: Vanderson M. Dornelas | Sérgio Almeida de Oliveira | Marcelo A. Savi
Source: Journal of Intelligent Material Systems and Structures (article, 2025-04-28)
Field: Materials Science — Materials Chemistry

A prismatic approach to describe the hysteretic behavior of smart materials: An application to shape memory alloys Hysteretic response of smart materials has complex mathematical modeling. Thermodynamic-based constitutive models belong to an important class of models and data-driven models are interesting alternatives that avoid complex algorithms and parameter determinations. The classical Preisach model describes multidisciplinary hysteretic behavior employing mathematical operators in a triangular domain. The Everett function is an alternative build a surface from experimental data, replacing the original integral form to a summation. This paper proposes a novel approach, extending the Preisach triangular domain to a prismatic domain that allows a broader description of distinct phenomena. The idea is to use the Preisach approach for different triangles and then performing a interpolation for a prismatic domain, enabling the representation of distinct phenomena that, otherwise would not be described. Shape memory alloys (SMAs) are employed as a representative example of smart materials. Experimental tests are developed in order to define reference cases to be analyzed. Numerical simulations are carried out and compared with experimental data, evaluating the model capabilities under different loading conditions. Specifically, temperature-dependent and cyclic-dependent behaviors are of concern. The results show the model ability to describe the general thermomechanical behavior of shape memory alloy hysteretic behavior, being in close agreement with experimental data. Shape-memory alloy ; Smart material ; Materials science ; Hysteresis ; Pseudoelasticity ; Structural engineering ; Mechanical engineering ; Composite material ; Condensed matter physics ; Engineering ; Physics ; Martensite ; Microstructure Shape Memory Alloy Transformations ; Calcium Carbonate Crystallization and Inhibition ; Topology Optimization in Engineering
Authors: Zhi‐Hui Ren | Zhishuai Cui | Naqi Li | Xiaolei Yue | Yujie Zhang | Peng Li | Wen Zeng | Zheng‐Hui Guan
Source: Journal of Applied Polymer Science (article, 2025-01-02)
Field: Materials Science — Polymers and Plastics

Stimuli‐Responsive Polyurethane Actuator Triggered by Light and Heat Reinforced With Disulfide Bonds ABSTRACT The photoisomerization behavior of mesogenic azobenzene makes it possible to convert light energy into mechanical action. However, achieving durability, configurability, and flexibility of light‐responsive actuators for artificial intelligence applications remains challenging. Here, a light responsive polyurethane (AzoPU‐SS) with remarkable anti‐fatigue and anti‐stress properties has been synthesized through the combination of dynamic disulfide bonds and mesogenic azobenzene functional groups. The AzoPU‐SS film demonstrated excellent photo‐induced bending, under ultraviolet (UV) light exposure, indicating effective transfer of molecular deformation from the microscopic to the macroscopic level. Moreover, the AzoPU‐SS material's elongation at break was greatly increased, due to the dynamic and reversible nature of the flexible S‐S and H bonds, enabling the coordinated motion of azobenzene groups and producing significant deformation. Such a reinforced strategy could be used to design smart actuators with superior stretchability and toughness, helping to broaden the applications of light‐responsive actuator materials. Polyurethane ; Disulfide bond ; Actuator ; Materials science ; Polymer chemistry ; Composite material ; Chemical engineering ; Photochemistry ; Chemistry ; Computer science ; Engineering Polymer composites and self-healing ; Advanced Materials and Mechanics ; Advanced Sensor and Energy Harvesting Materials
Authors: Dure Najaf Iqbal | S. Khaliq | Muhammad Mehdi | Mohammed H. AL Mughram | Mahmood Ahmed
Source: Molecular Diversity (article, 2025-07-15)
Field: Materials Science — Materials Chemistry

Porphyrin/metalloporphyrin and their conjugates: a promising platform for drug delivery Porphyrins and metalloporphyrins are emerging as versatile platforms for advanced drug delivery due to their unique structural, photophysical, and coordination properties. These macrocyclic compounds, known for their chemical stability and capacity to chelate various metal ions, address critical challenges in drug delivery, including poor solubility, non-specific toxicity, and limited control over drug release. This review explores synthetic strategies for porphyrins and their metal complexes, including classical and green methods, and highlights their therapeutic applications through diverse nanocarrier systems, such as gold nanoparticles, cyclodextrin conjugates, mesoporous silica, liposomes, and metal-organic frameworks. These systems offer stimuli-responsive, targeted, and synergistic therapeutic functionalities-especially in cancer therapy-by combining chemotherapy with photodynamic or sonodynamic modalities. Despite their promise, limitations persist, including scalability issues, potential metal toxicity, and insufficient long-term biocompatibility data. The review outlines future directions, advocating for AI-driven design, sustainable synthesis, and expanded applications beyond oncology, emphasizing the need for systematic comparative studies and clinical translation efforts. Porphyrin ; Chemistry ; Conjugate ; Combinatorial chemistry ; Drug delivery ; Drug ; Organic chemistry ; Pharmacology ; Medicine Porphyrin and Phthalocyanine Chemistry ; Photodynamic Therapy Research Studies ; Surface Chemistry and Catalysis
Authors: Pavithra Ayyadurai | Chinnasamy Ragavendran
Source: Nanotechnology for Environmental Engineering (article, 2025-07-18)
Field: Materials Science — Biomaterials

A regenerative approach to wastewater contamination: utilising epigenetics to engineer bamboo biochar Biochar ; Bamboo ; Wastewater ; Environmental science ; Contamination ; Waste management ; Engineering ; Environmental engineering ; Ecology ; Biology Advanced Cellulose Research Studies
Authors: Pankaj Popli | Ravi Teja Meduri | Teenu Sharma | Ranadheer Reddy Challa | Bhaskar Vallamkonda | Phanikumar Reddy Satti | Thakur Gurjeet Singh | Rajan Swami
Source: Naunyn-Schmiedeberg s Archives of Pharmacology (review, 2025-04-23)
Field: Materials Science — Biomaterials

Polymeric and lipidic nanoparticles in transforming anti-HIV combinational therapy: can they turn the tide? Turn (biochemistry) ; Human immunodeficiency virus (HIV) ; Nanoparticle ; Chemistry ; Pharmacology ; Medicine ; Nanotechnology ; Materials science ; Virology ; Biochemistry Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; HIV Research and Treatment
Authors: Zhenhuan Zhou | Anqi Jiang
Source: Chemical Physics (article, 2025-10-24)
Field: Materials Science — Materials Chemistry

Research on strain-responsive Arsenene/SnSeS heterojunction for digital media technology: A first-principles calculations Heterojunction ; Monolayer ; Band gap ; Absorption (acoustics) ; Blueshift ; Charge (physics) 2D Materials and Applications ; Chalcogenide Semiconductor Thin Films ; Perovskite Materials and Applications
Authors: Alebachew Molla
Source: International Journal of Biomedical Science and Engineering (article, 2025-07-30)
Field: Materials Science — Biomaterials

The Advancements of Nanobiotechnology in Novel Drug Delivery System: Current Trends and Future Directions Nanobiotechnology has revolutionized drug delivery systems by enabling precise, controlled, and targeted therapeutic interventions that significantly enhance treatment efficacy while minimizing systemic toxicity. This review comprehensively examines current trends in nanocarrier design, including liposomes, polymeric nanoparticles, dendrimers, quantum dots, and carbon nanotubes and their applications in overcoming biological barriers and improving drug bioavailability. Emphasis is placed on smart, stimuli-responsive delivery platforms and multifunctional nanomedicines that combine therapy with real-time imaging for theranostics. The article also addresses critical challenges such as nanoparticle toxicity, manufacturing scalability, and regulatory hurdles that impede clinical translation. Looking forward, emerging technologies like nanorobotics, artificial intelligence integration, and sustainable manufacturing promise to drive the next generation of personalized, precision nanomedicine. Interdisciplinary collaboration will be essential to unlock the full clinical potential of nanobiotechnology, ultimately transforming global healthcare outcomes. Nanobiotechnology ; Nanotechnology ; Drug delivery ; Current (fluid) ; Risk analysis (engineering) ; Engineering ; Medicine ; Materials science ; Electrical engineering Nanoparticle-Based Drug Delivery ; 3D Printing in Biomedical Research ; Biosensors and Analytical Detection
Authors: Marta Santos | Breno Fernandes Barreto Sampaio | Marco S. Reis | Susana Alarico | Paula Ferreira | Marcos Mariz
Source: Journal of Polymers and the Environment (article, 2025-03-22)
Field: Materials Science — Polymers and Plastics

A Quality by Design Approach for the Systematic Screening and Optimization of Glucose-Based Polyurethane Foams Abstract Sugar-based polyurethane (PU) foams represent an important advancement in structured materials offering a more sustainable alternative to traditional PU foams derived from petro-based polyols. These PU foams can hold particular importance in fields such as construction, packaging, biomedical materials, and medical devices. Hitherto, the development relies on a trial-and-error basis or, at most, by changing one-factor-at-a-time (OFAT). Unfortunately, these methods are inefficient and prone to miss the intended goals. In this study, we apply a Quality by Design (QbD) strategy, integrating systematic experimental design and data-driven approaches, to optimize sugar-based PU foam formulations for integration into a pathogen-monitoring device and identify key factors affecting their properties. The effects of surfactant, water, catalyst, chain extender, and isocyanate concentrations were evaluated using statistical design of experiments (DoE), and the amount of water was identified as the most influential factor. An optimized formulation was obtained with 0.58% (w/w) water, 5.69% (w/w) surfactant, and 34.26% (w/w) toluene diisocyanate (TDI), with butanediol excluded due to its minor impact on foam’s performance and the water being the most impactful factor. This optimized formulation was synthesized and validated with the final material being able to absorb liquids, support capillary flow, and maintain physical integrity and glucose content. This approach enabled the tailored development of sugar-based PU foams to meet the specific application requirements. Materials science ; Polyurethane ; Quality (philosophy) ; Composite material ; Process engineering ; Biochemical engineering ; Engineering Polymer composites and self-healing ; biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis
Authors: José M. Paredes | Maxwell Ogochukwu Ojukwu | Cauê Ribeiro | Pedro Cardoso | Roberta Hilsdorf Píccoli | Tatiana Cardoso e Bufalo | Júlio César Ugucioni | Fabiana S. Felix
Source: Food Control (article, 2025-03-28)
Field: Materials Science — Biomaterials

NANOFIBER-BASED sensors in food protection: Synthesis, detection, and future perspectives Nanofiber ; Nanotechnology ; Computer science ; Business ; Materials science Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Maninderjeet Singh | R. Parthiban | Erin M. Schroeder | Saurabh Kr Tiwary | Maria Camila Belduque Correa | Francisco C. Robles Hernández | Devin L. Shaffer | Alamgir Karim
Source: ACS Nano (article, 2025-10-14)
Field: Materials Science — Materials Chemistry

Two-Dimensional Covalent Organic Framework Films for High Dielectric Strength Electrically and Thermo-Mechanically Stable Low Permittivity Dielectrics There is an urgent need to develop advanced dielectric materials with low permittivities (κ < 1.6) to address performance-limiting challenges for conventional and artificial intelligence (AI) microprocessors with miniaturized feature sizes, namely, delay in processing speeds, electronic crosstalk, high power consumption, and charge buildup. Known low-κ materials show poor dielectric strength and thermo-mechanical properties, rendering them unsuitable for next-generation electronic devices. Here, we demonstrate that the two-dimensional (2D) covalent organic frameworks (COF) films synthesized by the liquid-liquid interfacial reaction show very low permittivities (κ ≈ 1.17 at 100 kHz), ultrahigh dielectric strengths of ≈ 3908 MV/m at room temperature (≈2100 MV/m at 300 °C), low density of ≈1.1 g/cm<sup>3</sup>, and a high Young's modulus of ≈3.4 GPa. These properties are enabled by the highly crystalline and tightly packed nanoporous nanosheets of 2D COFs arranged in periodic structures in 2D COF films and surpass the requirements for next-generation electronic devices. Nanoporous ; Dielectric ; Permittivity ; Dielectric strength ; Dielectric permittivity ; Electronic materials ; Covalent bond Covalent Organic Framework Applications ; Dielectric materials and actuators ; Ferroelectric and Piezoelectric Materials