jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lei Shan | Yujia Chen | Xiuling Cao | Xuejiao Jin | Beidong Liu
Source: Biomolecules (article, 2026-03-27)
Field: Chemistry — Organic Chemistry

Label-Free Target Discovery Strategy for Natural Active Products The growing interest in harnessing natural compounds for health and medical applications underscores the necessity for innovative approaches to decipher their mechanisms of action. Among diverse strategies, non-probe-based methods for identifying the molecular targets of compounds represent one of the frontiers in drug discovery. This review focuses on an array of non-probe techniques for unveiling interactions between natural molecules and biological targets. The advantages and limitations of label-free protein target identification schemes suitable for lysed cells and living cells are analyzed. High-throughput target screening methods and their role in facilitating a holistic understanding of compound–target interactions are summarized. Based on comprehensive evaluation and comparison, this review aims to provide guidelines for selecting appropriate non-probe strategies to accelerate the characterization of the therapeutic potential of natural compounds. Identification (biology) ; DECIPHER ; Natural (archaeology) ; Drug discovery ; Lead (geology) ; Drug target Click Chemistry and Applications ; Biochemical and Structural Characterization ; Computational Drug Discovery Methods
Authors: Yu Wang | Ming Song
Source: Materials (article, 2026-02-13)
Field: Materials Science — Materials Chemistry

Material Composition Design for Long-Term Stability of Solid Oxide Fuel Cell Based on Creep Damage and Failure Probability Electrode degradation represents a primary factor contributing to the performance decay. The composition design of electrode materials directly determines the long-term stability of solid oxide fuel cell (SOFC) under high-temperature service conditions. This paper focuses on the effect of anode and cathode material compositions on the creep damage and failure probability of SOFCs after 50,000 h creep. The results reveal an optimal Ni content range for mechanical integrity. Specifically, increasing the Ni volume fraction from 30% to 50% results in a reduction in the creep damage. In contrast, extending the increase to 60-70% causes a general reversal of this trend, with the creep damage showing an overall increase. The paper concludes that the Ni volume fraction of 50-60% is appropriate to maintain the long-term operation of SOFC. The La<sub>0.8</sub>Sr<sub>0.2</sub>MnO<sub>3</sub> (LSM) volume fraction with higher electrochemical efficiency can be selected for cathode manufacturing. This study provides a reference for developing long-life SOFC electrode materials. Creep ; Cathode ; Volume fraction ; Anode ; Electrode ; Solid oxide fuel cell ; Oxide Advancements in Solid Oxide Fuel Cells ; Magnetic and transport properties of perovskites and related materials ; High-Temperature Coating Behaviors
Authors: Moahammed El Amine BECHAR | Nadine Abdallah Saab | Olga Assainova | Hafsa El Hafyani | Nesma Settouti | Marwa Elbouz
Source: Research Square (preprint, 2026-01-22)
Field: Chemistry — Analytical Chemistry

HSI-AgriFoodAnomaly: A Hyperspectral Dataset for Anomaly Detection in the Agri-Food Industrial Inspection Hyperspectral imaging ; Anomaly detection ; Convolutional neural network ; Pattern recognition (psychology) ; Benchmark (surveying) ; RGB color model ; Object detection ; Anomaly (physics) Spectroscopy and Chemometric Analyses ; Remote-Sensing Image Classification ; Remote Sensing in Agriculture
Authors: Javier Kipen | Matthew Beauregard Smith | Thomas Blom | Shengying Zhou | Edward M Marcotte | Joakim Jaldén
Source: Bioinformatics Advances (article, 2026-01-01)
Field: Chemistry — Spectroscopy

Protein abundance inference via expectation-maximization in fluorosequencing The code and data utilized to produce all the results of this paper is at https://github.com/JavierKipen/ProtInfGPU. Scalability ; Inference ; Python (programming language) ; Approximation error ; Leverage (statistics) ; Probabilistic logic ; Simple (philosophy) ; Workstation ; Error bar Advanced Proteomics Techniques and Applications ; Machine Learning in Bioinformatics ; vaccines and immunoinformatics approaches
Authors: Bagui K. Olivier | Eliane K. Assoi | Diabre Inoussa | Yebouet A. Florence
Source: Advances in Bioscience and Biotechnology (article, 2026-01-01)
Field: Chemistry — Analytical Chemistry

Non-Destructive Sugar Assessment in Cashew Apples Using Reflectance Spectra Sugar content in cashew apples is a critical indicator of fruit quality and maturity, directly influencing processing and market value. This study explores the use of spectral indices derived from reflectance data for the non-destructive prediction of sugar content (˚Brix) in cashew apples. Two multivariate modeling approaches were evaluated: Partial Least Squares Regression (PLSR) and Random Forest (RF). The PLSR model, optimized with 8 components, achieved high predictive performance, with R2 = 0.9313, RMSE = 0.4720, and MAE = 0.3526, demonstrating excellent linear modeling capability. The RF model, assessed via 10-fold cross-validation, provided robust performance with R2 = 0.8819, RMSE = 0.6189, and MAE = 0.4653, effectively capturing potential non-linear relationships. These results highlight the effectiveness of reflectance-based spectral indices combined with multivariate regression as a reliable, rapid, and non-invasive tool for assessing sugar content in cashew apples. This methodology supports precision agriculture by enabling accurate in-situ quality evaluation of fruits. Sugar ; Partial least squares regression ; Reflectivity ; Multivariate statistics ; Mean squared error ; Linear regression ; Regression analysis ; Bayesian multivariate linear regression ; Regression Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Remote Sensing in Agriculture
Authors: Mi-Ri An | Ji-Yoon Ahn | Eun-Taek Hor | Sung-Hoon Park
Source: Polymers (article, 2026-02-22)
Field: Materials Science — Materials Chemistry

Highly Thermally Conductive PDMS/h-BN Composites Enabled by Aspect-Ratio-Driven Alignment Shear-induced alignment of hexagonal boron nitride (h-BN) platelets offers a scalable route to high-performance, electrically insulating thermal management materials, yet the role of filler geometry under practical shear processing remains unclear. Here, we examine how platelet aspect ratio governs alignment and heat transport in PDMS/h-BN composites processed by sequential roll-gap controlled two-roll milling. Using a geometric moment-arm perspective, we relate the platelet effective radius to the shear-driven rotational driving moment. High-aspect-ratio platelets (L-BN) exhibit more stable flow-parallel alignment than small platelets (S-BN), forming a better-connected conductive network. At 175 wt% loading, the aligned L-BN composite achieves 10.3 W m<sup>-1</sup> K<sup>-1</sup> (94% higher than its random counterpart) and outperforms the S-BN system while also improving stiffness and device-relevant heat dissipation. These results identify aspect ratio as an alignment-enabling design criterion for scalable thermal management. Electrical conductor ; Aspect ratio (aeronautics) ; Composite number ; Thermal ; Stiffness ; Hexagonal boron nitride ; Shear (geology) ; RADIUS ; Boron nitride ; Thermal conduction Thermal properties of materials ; Graphene research and applications ; Transition Metal Oxide Nanomaterials
Authors: Yellamanda Rao Salluri | Kalyani Chepuri | Shaik Anwar
Source: RSC Advances (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Benzo[ <i>d</i> ]imidazole anchored oxadiazole derivatives: synthesis, characterization, biological evaluation, <i>in silico</i> docking and ADME-T analysis A novel series of 1,2,4-oxadiazoles based on benzo[<i>d</i>]imidazole-1,3,4-oxadiazole fused 1,2,4-oxadiazoles, were synthesised. The proposed chemical structures of the novel hybrids were confirmed by a variety of spectroscopic methods, including HRMS, NMR (<sup>1</sup>H/<sup>13</sup>C), and infrared. The antibacterial properties of these compounds showed that compound 8b (37 ± 1.20 mm) and compound 8i (6.9 ± 1.01 µM) had the highest zone of inhibition (ZI) and lowest minimum inhibitory (MIC) values against <i>S. aureus</i> ATCC 29213, which was verified by <i>in silico</i> evaluation. Compound 8f exhibited considerably better antibacterial activity (31 ± 0.19 mm) against <i>S. epidermidis</i> ATCC 12228, and scaffold 8f showed a significantly higher antibacterial effect (31 ± 0.19 mm) against <i>S. pyogenes</i> ATCC 19615 compared to moxifloxacin (29 ± 0.16 mm). Finally, <i>in silico</i> research that includes molecular modelling also validates an <i>in vitro</i> investigation and explains the strong binding pattern of 8b, 8f, 8i, and 8k against <i>E. coli</i> Topoisomerase IV (PDB: 3FV5) and <i>S. aureus</i> GyrB (PDB: 4URN). Extending our exploration, an analysis of the ADME-Tox profiling confirmed the safe use of these newly synthesized scaffolds, paving the way for promising therapeutic applications in the field of antimicrobial therapy. Docking (animal) ; Oxadiazole ; Antibacterial activity ; Structure–activity relationship ; Biological activity Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis of Tetrazole Derivatives
Authors: shuyan Piao | Yanan Gao
Source: International Journal of Molecular Sciences (article, 2026-03-23)
Field: Materials Science — Biomaterials

Silk-Fibroin-Based Strategies for Myocardial Infarction Repair: A Comprehensive Review Myocardial infarction is a major cardiovascular event that leads to heart failure and death. Although current vascular regeneration and pharmacological therapies can salvage some myocardial tissue, they cannot effectively reverse established necrosis, fibrosis, or adverse ventricular remodeling, thus necessitating novel repair strategies. Silk fibroin (SF), a natural biomaterial, has emerged as an ideal substrate for cardiac tissue engineering owing to its excellent biocompatibility, tunable mechanical properties, and controllable biodegradability. This paper systematically reviews SF-based myocardial repair strategies: SF cardiac patches can be directly applied to infarct areas, providing mechanical support and delivering bioactive substances, while injectable SF hydrogels can be formed in situ via minimally invasive methods, serving as three-dimensional delivery vehicles for cells or drugs. These approaches synergistically promote cardiac repair through multiple mechanisms, including active regulation of inflammation, promotion of angiogenesis, and inhibition of fibrosis. Future development of SF-based therapies will focus on creating smart responsive materials, constructing biomimetic structures via advanced biomanufacturing techniques, and accelerating clinical translation, thereby providing comprehensive solutions for myocardial infarction repair. Myocardial infarction ; Heart failure ; Regeneration (biology) ; Fibroin ; Biomanufacturing ; Self-healing hydrogels Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine
Authors: Mayank Punetha
Source:  (article, 2026-01-14)
Field: Materials Science — Materials Chemistry

Mapping the Nanotechnology Landscape in Healthcare: A Multi-Domain Analysis of Scientific Output, Innovation, Clinical Trials, and Market Dynamics Nanotechnology is transforming healthcare by enabling precise molecular-scale manipulation to develop innovative diagnostic and therapeutic solutions. This study integrates bibliometric mapping (2014–2024), patent landscape analysis, clinical trial evaluation, and market forecasting to present a comprehensive view of nano-healthcare. Bibliometric data show a threefold rise in publications (4,321 to 15,081) and a surge in average citations per paper (1.19 to 54.97). Clinical trials of nanoparticle-based therapies expanded fifty-five-fold since 2000, with Phase II studies dominating and oncology comprising over 90% of investigations. Patent filings and grants nearly quadrupled, while median grant-lag times halved post-2018, indicating faster translation. Harmonized market forecasts project growth from USD 232.5 billion in 2024 to USD 493.9 billion by 2030 (CAGR 12.4%), supported by 1,318 catalogued products. A SWOT analysis highlights opportunities in non-oncology applications, regulatory harmonization, and emerging markets, alongside challenges in safety, scalability, and regional disparities, offering a strategic framework for stakeholders to accelerate innovation. SWOT analysis ; Market analysis ; Market size ; Phase (matter) ; Big data ; Clinical trial ; Bibliometrics Nanoparticles: synthesis and applications ; Intellectual Property and Patents ; Pharmaceutical Economics and Policy
Authors: O. Rosales-Martínez | Allan A. Flores-Fuentes | R. Peña-Eguiluz | A. Mercado-Cabrera | E. E. Granda-Guitérrez | J. F. García-Mejía
Source: Journal of Applied Research and Technology (article, 2026-02-27)
Field: Chemistry — Analytical Chemistry

Python-based web tool to simulate atomic optical emission spectra Optical emission spectroscopy (OES) is an experimental technique for analyzing, diagnosing, and characterizing atomic and molecular species in physics and chemistry. In this work, an interactive web tool is designed to simulate atomic OES from which users can generate synthetic data from optical emission spectra at a wavelength range from 390 to 700 nm with any reported energy level. The reference data for eighty-three elements was retrieved from the National Institute of Standards and Technology (NIST) using web scraping techniques. The web tool incorporates key parameters such as wavelength step size (λ), full width at half maximum (FWHM), and emission source temperature (T). The proposed method for generating spectra consists of preprocessing, calculation, and plotting of the data using Python, Pandas, NumPy, and Matplotlib, respectively. Finally, the interactive user interface, built with the open-source Python framework Streamlit, displays changes in spectral plots generated from input data and updates live, supporting zoom, serving as a valuable resource for researchers and students in the field of OES. Python (programming language) ; Emission spectrum ; Atomic emission spectroscopy ; Spectral line ; Web application ; Wavelength ; Spectroscopy ; Range (aeronautics) Analytical chemistry methods development ; Water Quality Monitoring and Analysis ; Spectroscopy and Laser Applications
Authors: Zachary Varley | Gregory S. Rohrer | Marc De Graef
Source: Scientific Reports (article, 2026-01-04)
Field: Materials Science — Surfaces, Coatings and Films

Accelerating dictionary indexing of electron backscatter diffraction patterns with PCA and quantization Dictionary indexing (DI) for Electron Backscatter Diffraction (EBSD) has conventionally traded computational speed for superior robustness to pattern noise when compared to traditional Hough indexing methods. To alleviate this computational bottleneck, we propose a novel Principal Component Analysis based Dictionary Indexing (PCA-DI) approach that uses dimensionality reduction and numerical precision optimization for accelerated pattern matching. A combination of synthetic benchmarks and benchmarks on a standard nickel dataset with varying noise levels demonstrate significant speedup factors over conventional DI that scale with image resolution while maintaining or improving indexing accuracy, particularly under high-noise conditions where dimensionality reduction suppresses noise-dominated high-frequency components. Implementation with reduced numerical precision (FP16 and dynamic INT8 quantization) provides additional performance improvements without compromising indexing quality. The resulting approach enables substantially faster dictionary indexing on consumer-grade hardware, addressing scalability challenges for modern high-resolution EBSD systems and low-symmetry materials. Search engine indexing ; Dimensionality reduction ; Speedup ; Principal component analysis ; Pattern recognition (psychology) ; Curse of dimensionality ; Robustness (evolution) ; Scalability ; Codebook Electron and X-Ray Spectroscopy Techniques ; Machine Learning in Materials Science ; Advanced Electron Microscopy Techniques and Applications
Authors: Yunfeng Li | Edurne López | Javier Plou | Jaione Etxebarria‐Elezgarai | Hongshu Pu | Jost Adam | Andrey Chuvilin | Andreas Seifert
Source: Advanced Optical Materials (article, 2026-02-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High‐Sensitivity Label‐Free Biosensing Enabled by a Fabrication‐Tolerant Dual‐Ribbon Quasi‐BIC Metasurface ABSTRACT Plasmonic metasurfaces that host bound states in the continuum (BICs) enable high sensitivity optical biosensing, yet most implementations rely on angle resolved excitation or deliberate symmetry breaking. Here, we present a dual‐ribbon metal‐insulator‐metal metasurface that hosts robust quasi‐BIC (qBIC) resonances at normal incidence without angular tuning. By combining numerical simulations and experiments, we have identified a highly sensitive qBIC mode with a strong analyte overlap, a refractive index sensitivity of more than 400 nm , and robustness to fabrication tolerances. Integrated into a microfluidic chip, this metasurface enables real‐time, stepwise immunoassay monitoring of anti‐insulin antibodies under continuous flow (surface sensitivity 0.065 nm ; estimated limit of detection (LOD) 1.71 nM) and demonstrates label‐free monitoring of refractive index variations in UV‐stressed HeLa cell supernatants, with resonance shifts consistent with changes in cell viability. The alignment‐free, robust platform provides a practical route toward high‐performance, label‐free biosensing. Refractive index ; Biosensor ; Sensitivity (control systems) ; Microfluidics ; Robustness (evolution) ; Fabrication ; Analyte ; Detection limit Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Photonic Crystals and Applications
Authors: Pavel Ferkl | José Marcial | Jessica C. Rigby | Jaime L. George | Khyati Anand | Radek Pezl | Jaroslav Kloužek | Alex Scrimshire | Oleg A. Prokhorenko | Pavel Hrma | Albert A. Kruger | Richard Pokorný
Source: Journal of the American Ceramic Society (article, 2026-03-01)
Field: Materials Science — Materials Chemistry

Heat Transfer in Nuclear Waste Glasses: Measurements and Modeling of Thermal Radiation Properties ABSTRACT We measured and modeled near‐infrared extinction of nuclear waste glasses from 300°C to 1150°C to enable predictive radiation heat transfer and thermal conductivity estimates. A composition‐ and redox‐informed model resolved contributions from key chromophores (Fe +2 ‐O‐Fe +3 , V +4 , free and bonded ≡Si‐OH groups) and, when present, spinel particles that can cause strong scattering. The model reproduced measured absorption from room temperature up to 1150°C, with minor discrepancies near 1 µm (likely due to possible trace impurities) and 2.5 µm (linked to uncertainty in hydroxy groups). Spectra showed silicate melts were semitransparent mainly in the 0.5–4.0 µm window, responsible for radiation thermal conductivity that generally increases with increasing temperature. We quantified the dependence of effective thermal conductivity on dissolved water and provided distributions across &gt;100 LAW/HLW/DFHLW melts at 1150°C, supporting improved melter heat transfer modeling. Thermal conductivity ; Heat transfer ; Thermal conduction ; Thermal radiation ; Radioactive waste ; Radiation ; Thermal ; Absorption (acoustics) Nuclear materials and radiation effects ; Glass properties and applications ; Graphite, nuclear technology, radiation studies
Authors: Veena B. Mindolli | Mahantesh C. Elemmi | Girish Saunshi
Source: Research Square (preprint, 2026-02-25)
Field: Chemistry — Analytical Chemistry

WITHDRAWN: An Intelligent Computer Vision Framework for Automated Tur Dal Variety Identification Using Machine Learning Support vector machine ; Categorization ; Identification (biology) ; Pattern recognition (psychology) ; Texture (cosmology) ; Variety (cybernetics) ; Machine vision Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Advanced Chemical Sensor Technologies
Authors: Furkan Şahin
Source: Journal of Coatings Technology and Research (article, 2026-03-11)
Field: Materials Science — Materials Chemistry

Peelable gelatin-based silver nanoparticle-decorated antimicrobial coatings for post-contamination surface sterilization Abstract Surface contamination by pathogenic microorganisms poses a persistent challenge in healthcare, food processing, and public environments, where contaminated fomites serve as infection reservoirs. While most antimicrobial coatings aim to prevent contamination, the ability to actively decontaminate already-contaminated surfaces remains largely unmet. Here, a novel peelable gelatin-based silver nanoparticle (Ag@Gelatin) coating designed for post-contamination sterilization is reported. Silver nanoparticles (AgNPs) were synthesized via a green method, yielding an average diameter of 55.3 ± 7.1 nm, and subsequently embedded within a gelatin matrix confirmed by morphological and chemical analyses. The coatings exhibited significant antimicrobial activity against Escherichia coli , Staphylococcus aureus , and Candida albicans . Colloidal nanoparticles showed low minimal inhibitory concentrations (7.8–31.25 μg/mL), while the films achieved &gt; 7 log reductions for all tested microorganisms. Time-resolved assays demonstrated complete surface decontamination within 4 h, characterized by a biphasic inactivation profile: an initial rapid phase (&gt; 99% inhibition within 30 min) followed by a slower decline until full elimination. The coatings effectively sterilized various materials, including plastic, stainless steel, glass, ceramic, copper, and paper, and retained high efficacy over ten reusability cycles with minimal decline. Overall, Ag@Gelatin films represent a versatile, peelable, and reusable antimicrobial coating offering rapid and complete microbial eradication from contaminated surfaces. Antimicrobial ; Sterilization (economics) ; Coating ; Human decontamination ; Gelatin ; Contamination ; Silver nanoparticle Nanoparticles: synthesis and applications ; Antimicrobial agents and applications ; Biosensors and Analytical Detection