jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: C. G. Park | Youngsun Jeon | Junsuk Rho
Source: Advanced Science (article, 2025-05-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

36‐Channel Spin and Wavelength Co‐Multiplexed Metasurface Holography by Phase‐Gradient Inverse Design Metasurface holography has emerged as a versatile tool for manipulating light at subwavelength scales, offering enhanced capabilities in multiplexing high-resolution holographic images. However, the scalability of channel multiplexing remains a significant challenge. In this paper, a high-capacity single-cell metasurface is presented capable of maximizing channels by multiplexing holographic images across both spin and wavelength using a single-phase map. The achievement of simultaneous multiplexing of left- and right-circular polarization states is detailed across a broad spectral range, from visible to near-infrared wavelengths, by using a single-cell metasurface, optimized through an inverse design to minimize loss between the target and output images by automatic differentiation. The phase profile is optimized to encode multiple holographic images without requiring complex meta-atoms, thereby reducing the fabrication complexity while maintaining high performance. Using this method, two metasurface implementations are demonstrated, an 8-channel hologram covering both the visible and near-infrared regions and a 36-channel hologram operating in the full-visible spectrum across 18 wavelengths separated by 20-nm intervals. Furthermore, noise-related loss functions are incorporated into the optimization process to suppress background noise and minimize inter-channel crosstalk, resulting in significantly improved image quality and fidelity. This approach offers a reliable solution for further photonic applications such as displays, optical data storage, and information encryption. Multiplexing ; Holography ; Optics ; Computer science ; Wavelength-division multiplexing ; Channel (broadcasting) ; Materials science ; Wavelength ; Optoelectronics ; Physics ; Telecommunications Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Qian Wang | Fangling Yang | Yuhang Wang | Di Zhang | Ryuhei Sato | Linda Zhang | Eric Jianfeng Cheng | Yigang Yan | Yungui Chen | Kazuaki Kisu | Shin‐ichi Orimo | Hao Li
Source: Angewandte Chemie International Edition (article, 2025-04-17)
Field: Materials Science — Materials Chemistry

Unraveling the Complexity of Divalent Hydride Electrolytes in Solid‐State Batteries via a Data‐Driven Framework with Large Language Model Solid-state electrolytes (SSEs) are essential for next-generation energy storage technologies. However, the exploration of divalent hydrides is hindered by complex ionic migration mechanisms and reliance on "trial-and-error" methodologies. Conventional approaches, which focus on individual materials and predefined pathways, remain inefficient. Herein, we present a data-driven artificial intelligence framework that integrates a comprehensive SSE database with large language models and ab initio metadynamics (MetaD) simulations to accelerate the discovery of hydride SSEs. Our study reveals that hydrides incorporating neutral molecules have great potential, with MetaD revealing novel "two-step" ion migration mechanisms. Predictive models developed using both experimental and computational data accurately forecast ionic migration activation energies for various types of hydride SSEs. In particular, some SSEs with carbon-containing neutral molecules exhibit notably low activation energy, with barriers as low as 0.62 eV. This framework enables the rapid identification of optimized SSE candidates and establishes a transformative tool for advancing sustainable energy storage technologies. Metadynamics ; Hydride ; Computer science ; Ionic bonding ; Ab initio ; Chemistry ; Nanotechnology ; Materials science ; Ion ; Computational chemistry ; Molecular dynamics Machine Learning in Materials Science ; Carbon dioxide utilization in catalysis ; Fuel Cells and Related Materials
Authors: Zhenhong Zhang | Jinhong Gao | Libo Yuan | Bingchao Duan | Hongyan Yang | Li Ma | Kui Lu
Source: Soft Matter (review, 2025-01-01)
Field: Materials Science — Biomaterials

Self-assembling peptide hydrogels: design, mechanisms, characterization, and biomedical applications Self-assembled peptide hydrogels have emerged as a research frontier in biomedical engineering due to their exceptional water-retention capacity and spatiotemporal drug release kinetics. Researchers can fabricate biomaterials with customizable structures and tailored functionalities by precisely engineering peptide sequences, modulating molecular self-assembly pathways, orchestrating intermolecular interactions, and optimizing strategies for loading active pharmaceutical ingredients (APIs). These intelligent biomaterials demonstrate significant potential across diverse applications, including targeted drug delivery systems, new anti-cancer therapies, bioactive wound healing scaffolds, 3D cell culture matrices, and biosensing interfaces. This paper systematically reviews the latest breakthroughs in the rational design strategy, self-assembly mechanism, advanced characterization technology and artificial intelligence-assisted development of peptide hydrogels. The analysis of the structure-activity relationship between intermolecular interactions and macroscopic performance was performed. This review establishes a theoretical cognitive framework for a multi-scale self-assembly mechanism, providing theoretical guidance for developing a functional delivery system with precise drug loading characteristics and excellent biocompatibility and providing data support for their practical applications in clinical medicine. Self-healing hydrogels ; Self-assembling peptide ; Characterization (materials science) ; Nanotechnology ; Peptide ; Materials science ; Chemistry ; Biochemistry ; Polymer chemistry Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; RNA Interference and Gene Delivery
Authors: Sahar Pakdel | Thomas Olsen | Kristian S. Thygesen
Source: npj Computational Materials (article, 2025-01-24)
Field: Materials Science — Materials Chemistry

Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3<i>d</i> transition metals. Specifically, we use density functional theory (DFT) with the PBE and PBE+U approximations to calculate the crystal structure, band gaps, and magnetic parameters of 638 monolayers. Based on a comprehensive comparison to experiments we first establish that the inclusion of the U correction worsens the accuracy for the lattice constants. Consequently, PBE structures are used for subsequent property evaluations. The band gaps show a significant dependence on U. In particular, for 134 (21%) of the materials the U parameter induces a metal-to-insulator transition. For the magnetic materials we calculate the magnetic moment, magnetic exchange coupling, and magnetic anisotropy parameters. In contrast to the band gaps, the size of the magnetic moments shows only weak dependence on U. Both the exchange energies and magnetic anisotropy parameters are systematically reduced by the U correction. On this basis we conclude that the Hubbard U correction will lead to lower predicted Curie temperatures in 2D materials. All the calculated properties are available in the Computational 2D Materials Database (C2DB). Throughput ; Hubbard model ; Condensed matter physics ; Materials science ; Physics ; Computer science ; Superconductivity ; Telecommunications ; Wireless 2D Materials and Applications ; Electronic and Structural Properties of Oxides ; Graphene research and applications
Authors: Xuemei Wang | Fang Wang | Lirong Yan | Zhixiang Gao | Shengbo Yang | Zhiguo Su | Wenting Chen | Yanan Li | Fenghong Wang
Source: Environmental Health (review, 2025-05-11)
Field: Materials Science — Materials Chemistry

Adverse effects and underlying mechanism of rare earth elements The review emphasizes REEs' applications in various domains and documents potential environmental pathways. Furthermore, it elaborates on current processes to assess REEs-related toxicity across different model organisms and cell lines, estimating health threats posed by REEs exposure. Finally, based on the findings of both in vivo and in vitro experiments, the potential toxic mechanisms of REEs are detailed. To guide future research and policy development to safeguard public health and environmental integrity. Mechanism (biology) ; Astrobiology ; Adverse effect ; Rare earth ; Medicine ; Intensive care medicine ; Environmental health ; Chemistry ; Pharmacology ; Biology ; Physics ; Mineralogy Lanthanide and Transition Metal Complexes ; Geochemistry and Elemental Analysis ; Radioactive element chemistry and processing
Authors: Shuai Fu | Xiao Li | Guanzhao Wen | Yunyu Guo | Matthew A. Addicoat | Mischa Bonn | Enquan Jin | Kläus Müllen | Hai I. Wang
Source: Nature Communications (article, 2025-03-05)
Field: Materials Science — Materials Chemistry

Dimensional evolution of charge mobility and porosity in covalent organic frameworks Covalent organic frameworks are an emerging class of covalently linked polymers with programmable lattices and well-defined nanopores. Developing covalent organic frameworks with both high porosity and excellent charge transport properties is crucial for widespread applications, including sensing, catalysis, and organic electronics. However, achieving the combination of both features remains challenging due to the lack of overarching structure-property correlations. Here, we report a strategy toward covalent organic frameworks with tunable dimensionality. The concept relies on splicing one-dimensional charge-conducting channels to form extended networks with tailorable substitution patterns. Such dimensional evolution and substitution control enable fine-tuning of electronic band structure, charge mobility, and porosity. According to surface-area characterization, high-frequency terahertz photoconductivity measurements, and theoretical calculations, the transition from one-dimensional to para-linked two-dimensional networks furnishes a substantial increase in surface area and a decrease in local charge mobility. The latter feature is assigned to substitution-induced electronic band flattening. A subtle balance of surface area (947 m<sup>2</sup>·g<sup>-1</sup>) and local charge mobility (49 ± 10 cm<sup>2</sup>·V<sup>-1</sup>·s<sup>-1</sup>) is achieved through the rational design of meta-linked analogs with mixed one-dimensional and two-dimensional superior nature. This work provides fundamental insights and new structural knobs for the design of conductive covalent organic frameworks. Porosity ; Charge (physics) ; Covalent bond ; Chemical physics ; Materials science ; Nanotechnology ; Chemistry ; Physics ; Organic chemistry ; Composite material Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Janice Adaeze Nwankwo | Wenxue Liu | Xiusheng Guo | Yunzhuoya Lin | Mudassar Hussain | Imad Khan | Magezi Joshua | Ajibola Nihmot Ibrahim | Okafor Jennifer Ngozi | Ahmad Ali | Xiaoqiang Zou
Source: Comprehensive Reviews in Food Science and Food Safety (review, 2025-02-03)
Field: Chemistry — Organic Chemistry

Microemulsion gel systems: Formulation, stability studies, biopolymer interactions, and functionality in food product development Microemulsion gels (MGs) are nanostructured systems created by the addition of thickening agents/biopolymers to a microemulsion's aqueous or oily phases, offering benefits like improved solubilization, enhanced stability, high encapsulation efficiency, and sustained release with versatile applications in food, pharmaceuticals, and cosmetology. MGs are intricate systems with thermodynamic robustness and controllable rheological characteristics crucial for obtaining high structural integrity and achieving innovative results regarding food product development in diverse areas of food, including colloidal carriers, food packaging, active compound delivery, antimicrobial vectors, and production of biopolymer nanoparticles. Therefore, a comprehensive analysis, hence understanding about MG systems, is needed to identify trends and gaps, helping researchers to identify promising areas for innovation and providing direction for future research. This review offers a comprehensive analysis of MG systems, their characteristics, formulation, formation mechanisms, design approaches, digestion dynamics, and rheological properties. MGs excel in solubilizing hydrophilic and lipophilic bioactives due to their enhanced viscosity and interconnected droplet network within the gel matrix. Despite their advantages, challenges, such as formulation complexity, require further understanding. This article also explores innovative biopolymers, characterization, and extensive applications, while addressing case studies, and emerging trends leveraging the potential of MG systems for enhancing food stability, functionality, and nutritional value. Biopolymer ; Microemulsion ; Biochemical engineering ; Nanotechnology ; Materials science ; Rheology ; Syneresis ; Process engineering ; Chemical engineering ; Chemistry ; Polymer ; Organic chemistry ; Pulmonary surfactant ; Engineering Surfactants and Colloidal Systems ; Proteins in Food Systems ; Advanced Drug Delivery Systems
Authors: Hamdi Nsairat | Zainab Lafi | Belal O. Al‐Najjar | Ali Al‐Samydai | Fadi G. Saqallah | Mohamed El‐Tanani | Ghaleb A. Oriquat | Bailasan Mohammad Sa'bi | Abed Alqader Ibrahim | Anthony Dellinger | Walhan Alshaer
Source: International Journal of Nanomedicine (review, 2025-02-01)
Field: Materials Science — Biomaterials

How Advanced are Self-Assembled Nanomaterials for Targeted Drug Delivery? A Comprehensive Review of the Literature The development of effective drug delivery systems is a key focus in pharmaceutical research, aiming to enhance therapeutic efficacy while minimizing adverse effects. Self-assembled nanostructures present a promising solution due to their tunable properties, biocompatibility, and ability to encapsulate and deliver therapeutic agents to specific targets. This review examines recent advancements in drug-based self-assembled nanostructures for targeted delivery applications, including drug-drug conjugates, polymeric-based architectures, biomolecules, peptides, DNA, squalene conjugates and amphiphilic drugs. Various strategies for fabricating these nanostructures are discussed, with an emphasis on the design principles and mechanisms underlying their self-assembly and potential for targeted drug delivery to specific tissues or cells. Furthermore, the integration of targeting ligands, stimuli-responsive moieties and imaging agents into these nanostructures is explored for enhanced therapeutic outcomes and real-time monitoring. Challenges such as stability, scalability and regulatory hurdles in translating these nanostructures from bench to bedside are also addressed. Drug-based self-assembled nanostructures represent a promising platform for developing next-generation targeted drug delivery systems with improved therapeutic efficacy and reduced side effects. Drug delivery ; Nanotechnology ; Drug ; Targeted drug delivery ; Nanomaterials ; Materials science ; Medicine ; Pharmacology Supramolecular Self-Assembly in Materials ; Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery
Authors: Shuo Qu | Liqiang Wang | Shengbiao Zhang | Chenfeng Yang | Hou Yi Chia | Geng‐Bo Wu | Zongxin Hu | Junhao Ding | Wentao Yan | Yang Zhang | Chi Hou Chan | Wen Chen | Yang Lü | Xu Song
Source: Nature Communications (article, 2025-04-04)
Field: Materials Science — Materials Chemistry

Oxide-dispersion-enabled laser additive manufacturing of high-resolution copper Laser additive manufacturing of pure copper (Cu) with complex geometries opens vast opportunities for the development of functional devices in microelectronics and telecommunication. However, laser additive manufacturing of high-resolution pure Cu remains a challenge. Here we report a facile oxide-dispersion-strengthening (ODS) strategy that enables additive manufacturing of Cu with sub-100 μm (~70 μm) resolution by laser powder-bed fusion. This ODS strategy starts with oxygen-assisted gas atomisation to introduce ultrafine Cu<sub>2</sub>O nanoparticles into the pure Cu powder feedstock. These nanoscale dispersoids not only improve the laser absorptivity and the viscosity of the melt but also promote dynamic wetting behaviour. The ODS Cu exhibits a remarkable yield strength of ~450 MPa and a large uniform elongation of ~12%, while preserving a high electrical conductivity. As an example, we printed an ODS Cu micro-architected terahertz antenna, which demonstrates a 2.5-fold improvement in signal intensity compared with traditional 3D-printed pure Cu antennas. Copper ; Dispersion (optics) ; Laser ; Oxide ; Materials science ; Copper oxide ; High resolution ; Nanotechnology ; Chemical engineering ; Metallurgy ; Optics ; Physics ; Engineering ; Remote sensing Copper-based nanomaterials and applications ; Electronic and Structural Properties of Oxides ; ZnO doping and properties
Authors: Klara Klemenčič | Andraž Krajnc | Andreas Puškarić | Matej Huš | Dana Marinič | Blaž Likozar | Nataša Zabukovec Logar | Matjaž Mazaj
Source: Angewandte Chemie International Edition (article, 2025-01-21)
Field: Chemistry — Inorganic Chemistry

Amine‐Functionalized Triazolate‐Based Metal–Organic Frameworks for Enhanced Diluted CO<sub>2</sub> Capture Performance Efficient CO<sub>2</sub> capture at concentrations between 400-2000 ppm is essential for maintaining air quality in a habitable environment and advancing carbon capture technologies. This study introduces NICS-24 (National Institute of Chemistry Structures No. 24), a Zn-oxalate 3,5-diamino-1,2,4-triazolate framework with two distinct square-shaped channels, designed to enhance CO<sub>2</sub> capture at indoor-relevant concentrations. NICS-24 exhibits a CO<sub>2</sub> uptake of 0.7 mmol/g at 2 mbar and 25 °C, significantly outperforming the compositionally related Zn-oxalate 1,2,4-triazolate - CALF-20 (0.17 mmol/g). Improved performance is attributed to amino-functions that enhance CO<sub>2</sub> binding and enable superior selectivity over N<sub>2</sub> and O<sub>2</sub>, achieving 8-fold and 30-fold improvements, respectively, in simulated CO<sub>2</sub>/N<sub>2</sub> and CO<sub>2</sub>/O<sub>2</sub> atmospheric ratios. In humid environments, NICS-24 retained structural integrity but exhibited an 85 % reduction in CO<sub>2</sub> capacity due to competitive water adsorption. Breakthrough sorption experiments, atomistic NMR analysis, and DFT calculations revealed that water preferentially adsorbs over CO<sub>2</sub> due to strong hydrogen-bonding interactions within the framework. Gained understanding of the interaction between CO<sub>2</sub> and H<sub>2</sub>O within the MOF framework could guide the modification via rational design with improved performance under real-world conditions. Sorption ; Metal-organic framework ; Oxalate ; Adsorption ; Chemistry ; Chemical engineering ; Selectivity ; Carbon dioxide ; Nanotechnology ; Environmental chemistry ; Inorganic chemistry ; Materials science ; Physical chemistry ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Covalent Organic Framework Applications
Authors: Xin Zhou | Lijuan Ye | Sin Yuan Lai | Dan Zhang | Hong Zhang | Di Pang | Yan Tang | Honglin Li | Wanjun Li | Heping Zeng
Source: Advanced Science (article, 2025-02-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mg‐doped α‐Ga<sub>2</sub>O<sub>3</sub> Nanorods for the Construction of Photoelectrochemical‐Type Self‐Powered Solar Blind UV Photodetectors and Underwater Imaging Application Underwater imaging technologies are increasingly crucial for environmental monitoring and resource exploration. However, the development of advanced photodetectors for such applications faces significant challenges, including interference from ambient visible and infrared light, adaptation to underwater environments, and cost-effectiveness. Photoelectrochemical-type solar-blind photodetectors (PEC-SBPDs) based on wide bandgap semiconductors have shown great promise in overcoming these challenges. Here, a novel approach to enhance the performance of α-Ga<sub>2</sub>O<sub>3</sub>-based PEC-SBPDs is presented for underwater imaging through Mg-doping. By employing a low-cost hydrothermal synthesis technique, Mg-doped α-Ga<sub>2</sub>O<sub>3</sub> nanorod arrays are fabricated, which induces the formation of V<sub>O</sub>-Mg<sub>Ga</sub> complexes that enhances the interfacial catalytic activity and improves the transport of photogenerated carriers. The optimized PEC-SBPDs exhibits a remarkable 435% increase in photocurrent response compared to undoped α-Ga<sub>2</sub>O<sub>3</sub>, with a peak responsivity of 34.54 mA W<sup>-1</sup>. A 5 × 5 PEC-SBPD array based on Mg-doped α-Ga<sub>2</sub>O<sub>3</sub> nanorods is successfully demonstrated for underwater solar-blind imaging, achieving clear and efficient imaging in challenging underwater conditions. This study not only highlights the superior performance of Mg-doped α-Ga<sub>2</sub>O<sub>3</sub> in underwater environments but also opens new avenues for the development of high-performance self-powered photodetectors in imaging, sensing, and other related applications. Nanorod ; Photodetector ; Doping ; Materials science ; Optoelectronics ; Underwater ; Nanotechnology ; Oceanography Ga2O3 and related materials ; Advanced Photocatalysis Techniques ; ZnO doping and properties
Authors: Yanping Zheng | Hao Xu | Zhexin Li | Linlin Li | Yongchao Yu | Pengfei Jiang | Yanmeng Shi | Jing Zhang | Yuqing Huang | Qing Luo | Zheng Lou | Lili Wang
Source: Advanced Materials (review, 2025-06-19)
Field: Materials Science — Materials Chemistry

Artificial Intelligence‐Driven Approaches in Semiconductor Research To address the persistent challenges of scaling and power consumption in integrated circuits and chips, recent research has focused on exploring novel semiconductor materials beyond silicon and designing new device architectures. The vastness of the material and parameter space poses significant challenges in terms of cost and efficiency for traditional experimental and computational methods. The rise of artificial intelligence (AI) offers a highly promising avenue for accelerating semiconductor technology development. AI-driven methods demonstrate significant advantages in analyzing and interpreting large datasets, potentially freeing researchers to focus on more creative endeavors. This review provides a detailed and timely overview of how AI-driven approaches are assisting researchers across the entire semiconductor research pipeline, encompassing materials discovery, semiconductor screening, synthesis, characterization, and device performance optimization, highlighting how their integration facilitates a holistic understanding of the entire processing-structure-property-performance (PSPP) relationship. Remain challenges related to dataset quality, model generalizability, and autonomous experimentation, as well as the under-application of AI to critical needs are discussed in the semiconductor field, such as wafer-scale growth of high-quality, single-crystal semiconductor thin films beyond silicon. Addressing these challenges requires collaborative efforts from researchers across various organizations and disciplines, and represents a key focus for future research. Nanotechnology ; Computer science ; Semiconductor ; Pipeline (software) ; Systems engineering ; Data science ; Materials science ; Artificial intelligence ; Engineering physics ; Engineering Machine Learning in Materials Science ; Ferroelectric and Negative Capacitance Devices ; Semiconductor materials and devices