jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: S. Irem Kaya | Ahmet Cetinkaya | Sibel A. Ozkan
Source: Discover Chemistry. (article, 2026-03-25)
Field: Chemistry — Analytical Chemistry

Advances in molecularly imprinted polymer-based sensors as biorecognition platforms for hormone detection This review provides a comprehensive and critical overview of recent progress in molecularly imprinted polymer (MIP)-based electrochemical sensors for detecting physiologically relevant biomolecules, with particular focus on steroids, peptides, and thyroid hormones. The primary objective is to evaluate how advances in MIP design, polymerization strategies, and electrochemical transduction methods have improved sensor selectivity, sensitivity, and real-time detection capability within clinically relevant concentration ranges. The methodology of the review involves systematic analysis of sensor fabrication approaches, recognition mechanisms, and performance metrics, including detection limits, linear dynamic ranges, response times, stability, and reproducibility in complex biological matrices such as blood, serum, and urine. Key findings demonstrate that MIP-based sensors can achieve high molecular specificity comparable to biological receptors while offering superior chemical stability and cost advantages. However, the review also identifies critical challenges that limit clinical translation, including material biocompatibility, matrix interference, sensor-to-sensor variability, scalable manufacturing, and integration with existing healthcare infrastructure and data management systems. The clinical relevance of these findings is highlighted by discussing the potential application of MIP-based sensors in diagnostics, early disease detection, personalized medicine, remote patient monitoring, and telemedicine, emphasizing their promise as robust, low-cost, and reliable alternatives to conventional biosensing platforms in future biomedical and clinical settings. Molecularly imprinted polymer ; Biosensor ; Personalized medicine ; Scalability Analytical chemistry methods development ; Electrochemical sensors and biosensors ; Microfluidic and Capillary Electrophoresis Applications
Authors: Saranya Workhwa | Janejira Jamjuree | Chutikan Opatworakitkun | Chutima Rungsawang | Woranitta Sahachairungrueng | Anthony Keith Thompson | Sontisuk Teerachaichayut
Source: Edelweiss Applied Science and Technology (article, 2026-01-01)
Field: Chemistry — Analytical Chemistry

Identification of adulterated white pepper powder with roasted rice by using near-infrared hyperspectral imaging The substitution of powdered white pepper on the commercial market with similar, but cheaper powders extracted from various food products can make it more profitable, but reduce its quality. Near-infrared hyperspectral imaging (NIR-HSI) is a technique that has been successfully used to detect contamination in other food products. Therefore, NIR-HSI was tested on powdered white pepper that had been adulterated with various levels of roasted rice powder, using partial least squares discriminant analysis (PLS-DA), support vector machine classification (SVMC), partial least squares regression (PLSR), and support vector machine regression (SVMR) methods to test whether adulteration could be detected, and if so, at what level. The results showed that the highest predictive accuracy of classification was 100% by using PLS-DA. The calibration model was also developed to determine the level of adulteration in white pepper powder by roasted rice powder. The SVMR model gave the highest predictive accuracy with a coefficient of determination for prediction (R2p) of 0.95, and root mean square error of prediction (RMSEP) of 6.82%. The results indicate that NIR-HSI has the potential for detecting adulteration of powdered white pepper and can be successfully applied in food quality control for ensuring consumer confidence. Pepper ; Partial least squares regression ; Hyperspectral imaging ; Linear discriminant analysis ; Support vector machine ; Food products ; Correlation coefficient ; Pattern recognition (psychology) Spectroscopy and Chemometric Analyses ; Food Drying and Modeling ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Richard Batley | Sourav Saha
Source:  (preprint, 2026-01-08)
Field: Materials Science — Materials Chemistry

A Unified Generative-Predictive Framework for Deterministic Inverse Design Inverse design of heterogeneous material microstructures is a fundamentally ill-posed and famously computationally expensive problem. This is exacerbated by the high-dimensional design spaces associated with finely resolved images, multimodal input property streams, and a highly nonlinear forward physics. Whilst modern generative models excel at accurately modeling such complex forward behavior, most of them are not intrinsically structured to support fast, stable \emph{deterministic} inversion with a physics-informed bias. This work introduces Janus, a unified generative-predictive framework to address this problem. Janus couples a deep encoder-decoder architecture with a predictive KHRONOS head, a separable neural architecture. Topologically speaking, Janus learns a latent manifold simultaneously isometric for generative inversion and pruned for physical prediction; the joint objective inducing \emph{disentanglement} of the latent space. Janus is first validated on the MNIST dataset, demonstrating high-fidelity reconstruction, accurate classification and diverse generative inversion of all ten target classes. It is then applied to the inverse design of heterogeneous microstructures labeled with thermal conductivity. It achieves a forward prediction accuracy $R^2=0.98$ (2\% relative error) and sub-5\% pixelwise reconstruction error. Inverse solutions satisfy target properties to within $1\%$ relative error. Inverting a sweep through properties reveal smooth traversal of the latent manifold, and UMAP visualization confirms the emergence of a low-dimensional, disentangled manifold. By unifying prediction and generation within a single latent space, Janus enables real-time, physics-informed inverse microstructure generation at a lower computational cost typically associated with classical optimization-based approaches. Inverse ; Janus ; Inverse problem ; Inversion (geology) ; Generative model ; Generative grammar ; Nonlinear system ; Separable space Machine Learning in Materials Science ; Model Reduction and Neural Networks ; Topology Optimization in Engineering
Authors: Yingpeng Qi | Jianmin Yang | Zhihui Zhou | Qing Xu | Yang Lv | Xiao Zou | Tao Jiang | Pengfei Zhu | Dongxue Chen | Zhenrong Sun | Lin Xie | Dao Xiang | Jiaqing He
Source: ArXiv.org (article, 2026-03-18)
Field: Materials Science — Materials Chemistry

Identification of sub-angstrom many-body localization in quantum materials by Bragg scattering phase breaking and ultrafast structural dynamics Defects, fluctuations, degenerate states and correlated interactions facilitate the emergence of exotic properties in condensed matter systems while also inducing atomic-scale local correlated structures that deviate from the average long-range order. Establishing the structure-property relationship from the perspective of these atomic-scale local correlated structures remains ambiguous and controversial due to the lack of direct methods for identifying such local correlated structures. In this work, based on the photoexcited ultrafast structural response, we propose a Bragg scattering phase breaking regime to identify the sub-angstrom local correlated structures in quantum materials. With this regime, we unambiguously identify the many-body-interaction driven local correlated structures with static off-center Ag displacements of 0 to 0.5 angstrom in the low temperature ground state of AgCrSe2. As temperature rising, these static local correlated structures transform to a dynamic state where the thermal fluctuations overwhelm the multiple localized quantum states, signifying the strong anharmonicity of the local structures. The state-of-the-art density functional theory simulation well reproduces the intrinsic many-body-interaction driven local correlated structures. These unique local correlated structures evidence the first many-body localization with topological order characteristic in real material systems and provide a unified scenario for the versatile quantum properties in single crystalline AgCrSe2. Our work not only offers a universal approach to characterize sub-angstrom local correlated structures across a wide range of quantum materials but also deepens our understanding of the fundamental mechanism behind exotic properties from the perspective of atomic-scale local correlated structures. Quantum ; Quantum phases ; Scattering ; Ground state ; Anharmonicity ; Degenerate energy levels ; Maxima and minima ; Phase (matter) ; Phase transition Machine Learning in Materials Science ; 2D Materials and Applications ; Quantum many-body systems
Authors: Benjamin J. Rhodes | Jennifer S. Gómez | Jordon S. Hilliard | Lars L. Schaaf | Casey R. Wade | Alexander C. Forse
Source: ChemRxiv (article, 2026-01-11)
Field: Chemistry — Spectroscopy

17O-1H correlation NMR spectroscopy provides accessible and direct insights into CO2 capture chemistry 17O NMR spectroscopy is emerging as a powerful probe of the chemistry of CO2 capture and storage materials. However, the technique is currently underutilised, owing to (i) challenging spectral interpretation of quadrupolar nuclei (I = 5/2), especially when multiple oxygen environments are present, and (ii) the need for ultra-high magnetic field to obtain well resolved spectra. In this work, we demonstrate and develop 17O-1H NMR correlation methods for application to CO2 capture materials. Utilising the robust and accessible nature of PRESTO and D-RINEPT sequences, we provide insights into CO2 binding sites in hydroxide-based metal-organic frameworks, MFU-4l-OH and CFA-1-OH. We report results readily obtained at accessible field strengths down to 9.4 T and provide a refined model for the binding mechanism in CFA-1-OH, through uniquely accessible information of the zinc hydroxide binding sites. Finally, we include a brief Additional Information section at the end of this article detailing practical considerations for new 17O-1H correlation pulse sequence users. Nuclear magnetic resonance spectroscopy ; Spectroscopy ; Pulse sequence ; Two-dimensional nuclear magnetic resonance spectroscopy ; Sequence (biology) ; Field (mathematics) Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Soumyajit Sarkar | Soham Chandra
Source: ArXiv.org (article, 2026-02-12)
Field: Materials Science — Materials Chemistry

Stacking-dependent magnetic ordering in bilayer ScI$_{2}$ Stacking-dependent magnetism in two-dimensional van der Waals materials offers an effective route for controlling magnetic order without chemical modification. Here, we present a combined first-principles and finite-temperature study of magnetic ordering in bilayer ScI$_{2}$ with different stacking configurations. Using density functional theory with Hubbard-U corrections, we investigate the structural, electronic, and magnetic properties of monolayer and bilayer ScI$_{2}$ in $AA$, $AB$, and $BA$ stackings. The electronic structure exhibits a spin-polarized ground state dominated by Sc-$d$ states near the Fermi level. Mapping total energies onto an effective Heisenberg spin Hamiltonian reveals strong intralayer ferromagnetic exchange that is largely insensitive to stacking, while the inter-layer exchange depends strongly on stacking geometry, favoring ferromagnetic coupling for $AA$ and $BA$ stackings and antiferromagnetic coupling for the $AB$ stacking. Spin-orbit coupling calculations show that both monolayer and bilayer ScI$_{2}$ possess a robust out-of-plane magnetic easy axis. Finite-temperature Monte Carlo simulations indicate that all bilayer configurations sustain magnetic ordering at and above room temperature, with ordering temperatures in the range $360-375$ K, as confirmed by Binder cumulant analysis and finite-size scaling. These results demonstrate that stacking geometry enables control of the magnetic ground state in bilayer ScI$_{2}$ without significantly affecting its thermal stability. Bilayer ; Antiferromagnetism ; Ferromagnetism ; Magnetism ; Stacking ; Ground state ; Monolayer ; van der Waals force 2D Materials and Applications ; Heusler alloys: electronic and magnetic properties ; Topological Materials and Phenomena
Authors: Coral Ortiz | Nikita Dapurkar | Vicente Alegre | Francisco Rovira-Más
Source: Preprints.org (preprint, 2026-01-08)
Field: Chemistry — Analytical Chemistry

Image-Based Segregation of High-Quality Dragon Fruits Among Ripe Fruits The increasing demand for high-quality dragon fruit in the European market requires efficient quality assessment methods. This study explores a non-destructive image analysis approach for classifying ripe dragon fruits based on fruit ripeness and weight. A low-cost system equipped with visible and ultraviolet lighting was employed to capture images of 60 ripe dragon fruits over a storage period, extracting parameters such as visible and ultraviolet perimeter, maximum and minimum diameter and area, and RGB color coordinates. In a first step, the main characterization magnitudes were confirmed. A ripening index was calculated based on soluble solid content and acidity. Then, a cluster analysis was used to segregate the fruits into three quality characteristics based on the ripening index and weight. In a second step, a step-by-step discriminant analysis was conducted to classify the fruits into the three quality categories (based on the laboratory measured weight, soluble solid content and total acidity) using the non-destructive magnitudes extracted from the image analysis. The proposed classification system achieved an accuracy of nearly 85 \% of well classified dragon fruits, effectively segregating dragon fruits into the three established categories. urthermore, the established model could select the very high-quality dragon fruit (riper and larger fruits) with 93 \% of correctly dentified products.Compared to conventional destructive methods, this non-destructive approach offers a promising, cost-effective, and reliable solution for quality assessment. The findings highlight the potential for integrating smart technologies into fruit classification processes, during automatic harvest and postharvest operations, ultimately improving efficiency, reducing labor costs, and enhancing product consistency in the dragon fruit industry. Ripeness ; Ripening ; Postharvest ; RGB color model ; Hue ; Quality (philosophy) ; Linear discriminant analysis Spectroscopy and Chemometric Analyses ; Food Drying and Modeling ; Botanical Research and Applications
Authors: Małgorzata Sikorska | Magdalena Bamburowicz-Klimkowska | Monika Ruzycka-Ayoush | Anna M. Nowicka | Agata Kowalczyk | Artur Kasprzak | Grzegorz Domański | Barbara Wagner | M. Prochorec-Sobieszek | Marzena Cabaj | Anna Szumera-Ciećkiewicz | Maciej Glogowski | Andrzej Cieszanowski | Ireneusz P. Grudziński
Source: Nanoscale (article, 2026-01-01)
Field: Materials Science — Biomaterials

Translating magnetic fluid hyperthermia toward lung cancer treatment Magnetic fluid hyperthermia (MFH) emerges as a potential new therapeutic strategy for the treatment of lung cancer. However, the biological endpoints underpinning its therapeutic efficacy remain insufficiently defined in this tumor. In this work, we advance the translational potential of MFH by delineating metabolic, structural and biophysical endpoints in patient-derived lung cancer models. Specifically, we evaluated the effects of MFH using Mg<sub>0.1</sub>-γ-Fe<sub>2</sub>O<sub>3</sub>(mPEG-silane)<sub>0.5</sub> nanoparticles (NPs) subjected to an alternating magnetic field (AMF) on patient-derived lung cancer cells (<i>in vitro</i>) and NUDE Balb/c mice bearing patient-derived lung cancer xenografts, PDX (<i>in vivo</i>). We elucidated that MFH induces metabolic dysfunction in lung cancer cells, leading to reduced proliferation, diminished colony formation and restricted cell migration. Moreover, alterations in metallomic profiles and changes in glycan structures were detected in lung cancer cells treated with MFH. These were accompanied by released matrix metalloproteinases (MMP-1, MMP-2, and MMP-9) and increased cell membrane permeability, indicating that the primary effect of MFH on human lung cancer cells targets membrane integrity and the cell-extracellular matrix environment. Studies have shown that mice bearing lung cancer PDX subjected to MFH experienced a significant reduction in tumor growth compared to the untreated control. The CEM43 value, representing the cumulative equivalent minutes at 43 °C, was estimated to be approximately 9.1 minutes in MFH-treated animals, while the specific absorption rate (SAR) ranged between 389 and 475 W g<sup>-1</sup>. Together, these findings refine the characterization of hyperthermia treatment endpoints and demonstrate magnetic fluid hyperthermia as a promising translational approach for lung cancer therapy, meriting further evaluation in future clinical applications. Lung cancer ; Hyperthermia ; Cancer ; Cancer cell ; Lung ; Treatment of lung cancer Nanoparticle-Based Drug Delivery ; Inhalation and Respiratory Drug Delivery ; Andrographolide Research and Applications
Authors: Shuaihang Hou | Jian Wang | Guixia Zhang | Xinqi Liu | Zuoxu Wu | Bingshang Liu | Mengyang Lu | Muhao Zhang | Shihao Qiu | Zhiliang Li | Feng Cao | Qian Zhang | Shufang Wang
Source: Nature Communications (article, 2026-02-02)
Field: Materials Science — Materials Chemistry

An all-in-one Ag2Se-based flexible solar-thermoelectric generator with photothermal integration Flexible solar-thermoelectric generators hold great promise for efficient solar energy harvesting and power supply in wearable electronics. However, the achievement of strong photothermal and thermoelectric performance simultaneously within a single material remains a significant challenge. Here, we propose a fully integrated solar-thermoelectric generator that directly employs Ag<sub>2</sub>Se thermoelectric thin films as the light-absorbing terminal, combined with a bottom infrared-reflective layer and surface visible anti-reflective coating. This multilayer architecture enables solar-selective absorption and enhances the photothermal conversion efficiency of Ag<sub>2</sub>Se up to 87.6%, while demonstrating good generalizability to other narrow-bandgap thermoelectric films. The resulting ring-shaped flexible generator delivers a maximum temperature difference and power density of 19.6 K and 0.17 μW cm<sup>-2</sup> under 1-sun irradiation and exhibits a stable peak output power of ~1 μW under prolonged outdoor sunlight. These results highlight an effective strategy for high-efficiency solar-thermoelectric generators design and broaden the application potential of narrow-bandgap thermoelectric thin films in photothermal energy conversion. Thermoelectric generator ; Photothermal therapy ; Thermoelectric effect ; Energy conversion efficiency ; Generator (circuit theory) ; Power density ; Energy harvesting ; Power (physics) ; Photovoltaic system Advanced Thermoelectric Materials and Devices ; Solar-Powered Water Purification Methods ; TiO2 Photocatalysis and Solar Cells
Authors: Yogal Prasad Ghimirey | Laxman Nagireddy | Céphise Cacho | Neil R. Wilson | Matthew D. Watson
Source: npj 2D Materials and Applications (article, 2026-01-21)
Field: Materials Science — Materials Chemistry

The two conduction bands of monolayer CrSBr on Au Abstract We report the electronic structure of monolayer CrSBr exfoliated onto mica template-stripped gold substrates. Angle-resolved photoemission spectroscopy reveals charge transfer from the substrate, populating the conduction band of monolayer CrSBr, accompanied by a pronounced reduction in the quasiparticle band gap. Furthermore, we observe two separate conduction bands that exhibit a splitting at the X point. This indicates a breaking of glide-mirror symmetry, which in the bulk or in a free-standing monolayer protects the band degeneracies at the Brillouin zone boundary. Our results demonstrate that ultraflat gold substrates do more than modify carrier densities and screening: they can lift symmetry-protected degeneracies and thus fundamentally reshape the band topology of 2D materials. Monolayer ; Brillouin zone ; Mica ; Conduction band ; Quasiparticle ; Thermal conduction ; Electronic band structure ; Semimetal 2D Materials and Applications ; Graphene research and applications ; MXene and MAX Phase Materials
Authors: F. Takano | Masaki HIRATSUKA | Kazuaki Z. Takahashi
Source: Scientific Reports (article, 2026-04-01)
Field: Materials Science — Polymers and Plastics

Finite-size effects on lamellar morphology and crystallinity in a crystallizable FENE–LJ polymer model A coarse-grained polymer model based on the modified finite-extensible nonlinear elastic (FENE) bond potential and the Lennard-Jones interaction-originally inspired by the widely used Kremer-Grest framework-has recently been shown to spontaneously form semicrystalline structures containing hexagonally packed crystalline domains. These findings suggest that such minimal bead-spring models can serve as fundamental representations of polymer lamellae. However, the intrinsic periodicity of lamellae inevitably interacts with the finite simulation box under periodic boundary conditions, making it challenging to construct reliable semicrystalline morphologies. In this study, we generated well-defined lamellar structures using this crystallizable FENE-LJ model and systematically investigated how the simulation box size influences lamellar spacing and crystallinity. We found that when the lateral dimensions of the simulation box were not sufficiently large, artifacts emerged, including delayed relaxation of crystallinity and abnormal tilt angles within the crystalline layers. These distortions indicate that inadequate box dimensions can compromise the intrinsic molecular organization of lamellae. By systematically varying the box size, we identified the minimum periodic simulation domain required to obtain physically reasonable lamellar morphologies in this crystallizable FENE-LJ polymer model. Our findings provide practical guidelines for constructing semicrystalline structures in molecular simulations and contribute to a deeper understanding of finite-size effects in polymer crystallization. Crystallinity ; Lamellar structure ; Polymer ; Crystallization of polymers ; Relaxation (psychology) ; Tilt (camera) ; Morphology (biology) Polymer crystallization and properties ; Block Copolymer Self-Assembly ; Material Dynamics and Properties