jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Adriana-Laura López-Lobato | Martha Lorena Avendaño‐Garrido | Héctor‐Gabriel Acosta‐Mesa | José-Luis Morales-Reyes | Elia Nora Aquino-Bolaños
Source: Mathematical and Computational Applications (article, 2025-06-06)
Field: Chemistry — Analytical Chemistry

Color Identification on Heterogeneous Bean Landrace Seeds Using Gaussian Mixture Models in CIE L*a*b* Color Space The classification of bean landraces based on their coloration is of particular interest, as the color of these plants is associated with the nutritional components present in their seeds. In this paper, the authors propose a procedure to identify the colors of heterogeneous color bean landraces based on the information from their digital images. The proposed methodology employs a three-dimensional histogram representation of the estimated color, expressed in the CIE L*a*b* color space, with an unsupervised learning method called the Gaussian Mixture Model. This approach facilitates the acquisition of representative information for the colors of a bean landrace, represented as points in the CIE L*a*b* color space. Furthermore, the K-nn method can be trained with these punctual representations to identify colors, yielding satisfactory results on landraces with homogeneous and heterogeneous seeds. Color space ; Identification (biology) ; Space (punctuation) ; Mathematics ; Pattern recognition (psychology) ; Mixture model ; Gaussian ; Biological system ; Artificial intelligence ; Computer science ; Statistics ; Physics ; Botany ; Biology ; Image (mathematics) Spectroscopy and Chemometric Analyses ; GABA and Rice Research ; Meat and Animal Product Quality
Authors: Chun Chen | Xingyao Pei | Yonger Yu | Chang Gao | J. Wang | Rongyao Zhu | S. Liu | Shusheng Tang | Daowen Li
Source: Toxics (article, 2025-12-20)
Field: Materials Science — Materials Chemistry

Zinc Oxide Nanoparticle-Induced Neurotoxicity: Underlying Molecular Mechanisms and Future Perspectives The expanding application of zinc oxide nanoparticles (ZnO NPs) in consumer products, medicine, and the food industry has raised significant concerns regarding their potential neurotoxicity. This review synthesizes current understanding of the pathways by which ZnO NPs gain access to the central nervous system (CNS), their resulting neurotoxic effects, and the underlying molecular mechanisms. These nanoparticles primarily breach the CNS via translocation across the blood-brain barrier, axonal transport along sensory nerves, and disruption of the microbiota-gut-brain axis. Upon entry, ZnO NPs induce behavioral deficits, including impaired learning, memory, and motor function, alongside pathological brain damage. The neurotoxicity is driven by a multi-faceted mechanism involving mitochondrial dysfunction, oxidative stress, energy depletion, and neuroinflammation, often triggered by the release of Zn<sup>2+</sup> ions. Furthermore, ZnO NPs can activate diverse cell death pathways, including apoptosis, ferroptosis, and pyroptosis. Critically, their neurotoxic potential is intrinsically linked to their physicochemical properties, such as size and shape. Emerging evidence also suggests that ZnO NP exposure may promote the aggregation of pathological proteins like Tau, thereby potentially increasing the risk for neurodegenerative diseases. Finally, we discuss potential mitigation strategies, such as surface modification and intervention with natural compounds. This review underscores the need for a refined risk assessment of ZnO NPs to ensure their safe deployment. Neurotoxicity ; Mechanism (biology) ; Zinc ; Neurodegeneration ; Central nervous system ; Mitochondrion ; Nanoparticle Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis ; Nanoparticle-Based Drug Delivery
Authors: Ye-Jin Lee | HwangWeon Jeong | Seo Yeon Lee | Eunji Ga | Jeongho Baek | Song Lim Kim | Sang-Ho Kang | Youn‐Il Park | Kyunghwan Kim | Jae Il Lyu
Source: Horticulturae (article, 2025-10-02)
Field: Chemistry — Analytical Chemistry

Development of Fruit-Specific Spectral Indices and Endmember-Based Analysis for Apple Cultivar Classification Using Hyperspectral Imaging Hyperspectral imaging (HSI) has emerged as a powerful tool for non-destructive phenotyping, yet fruit crop applications remain underexplored. We propose a methodological framework to enhance the spectral characterization of apple fruits by identifying robust vegetation indices (VIs) and interpretable endmembers. We screened 284 Vis, which were evaluated using four feature selection algorithms (Boruta, MI+Lasso, RFE, and ensemble voting), generalizing across red, yellow, green, and purple apple cultivars. An ensemble criterion (≥2 algorithms) yielded 50 selected VIs from the NDSI/DSI/RSI families, preserving &gt; 95% classification accuracy and capturing cultivar-specific variation. Pigment-sensitive wavelength bands were identified via PLS-DA VIP scores and one-vs-rest ANOVA. Using these bands, we formulated a new normalized-difference, ratio, and difference spectral indices tailored to cultivar-specific pigmentation. Several indices achieved &gt;89% classification accuracy and showed patterns consistent with those of anthocyanin, carotenoid, and chlorophyll. A two-stage spectral unmixing pipeline (K-Means → N-FINDR) achieved the lowest reconstruction RMSE (0.043%). This multi-level strategy provides a scalable, interpretable framework for enhancing phenotypic resolution in apple hyperspectral data, contributing to fruit index development and generalized spectral analysis methods for horticultural applications. Hyperspectral imaging ; Pattern recognition (psychology) ; Cultivar ; Spectral resolution ; Feature selection ; Feature (linguistics) ; Mean squared error ; Spectral bands Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Leaf Properties and Growth Measurement
Authors: Kejia Li | Clément M. Potel | Isabelle Becher | Nico Hüttmann | Martín Garrido‐Rodríguez | Jennifer Schwarz | Mikhail M. Savitski
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-04-29)
Field: Chemistry — Spectroscopy

High-throughput peptide-centric local stability assay extends protein-ligand identification to membrane proteins, tissues, and bacteria Abstract Systematic mapping of protein-ligand interactions is essential for understanding biological processes and drug mechanisms. Peptide-centric local stability assay (PELSA) is a powerful tool for detecting these interactions and localizing potential binding sites. However, its original workflow is limited in throughput, sample compatibility and accessible protein targets. Here, we introduce a high-throughput adaptation - HT-PELSA - that increases sample processing efficiency 100-fold while maintaining high sensitivity and reproducibility. HT-PELSA substantially extends the capabilities of the original method by enabling sensitive protein-ligand profiling in crude cell, tissue and bacterial lysates, making it possible to identify membrane protein targets in diverse biological systems. We demonstrate that HT-PELSA can precisely and accurately determine binding affinities of small molecule inhibitors, sensitively detect direct and allosteric ATP binding, and reveal off-target interactions of a marketed kinase inhibitor in heart tissue. By enhancing scalability, reducing costs, and enabling system-wide drug screening across a wide range of sample types, HT-PELSA - when combined with next-generation mass spectrometry - offers a powerful platform poised to accelerate both drug discovery and basic biological research. Bacteria ; Identification (biology) ; Peptide ; Ligand (biochemistry) ; Membrane protein ; Throughput ; Membrane ; Chemistry ; Cell biology ; Computational biology ; Biophysics ; Biology ; Biochemistry ; Receptor ; Computer science ; Genetics Advanced Proteomics Techniques and Applications ; RNA and protein synthesis mechanisms ; Peptidase Inhibition and Analysis
Authors: Hyosung An | Won B. Roh | Chaeseong Na | Sei‐Moon Shin | Jaegeun Lee | Chae Bin Kim
Source: Small Methods (article, 2025-10-29)
Field: Materials Science — Materials Chemistry

3D X‐Ray Tomography–Driven Descriptor Framework for Predicting Thermal Conductivity of Polymer Composites Polymer composites filled with ceramic particles are widely studied as thermal interface materials (TIMs), yet thermal conductivity gains do not scale linearly with filler loading. Experimental inconsistencies suggest hidden structural factors governing heat transport. Here, 3D X-ray tomography is combined with quantitative morphometry to identify descriptors that control conduction in alumina-polydimethylsiloxane (PDMS) composites. Five composites with varying filler loadings (60-82.5 vol%) and four alumina size fractions (90, 20, 3, and 0.6 µm)-including one Bayesian-optimized formulation-are reconstructed to visualize particle networks and polymer domains. Local thickness analysis revealed how thin polymer ligaments enable continuous pathways, while tortuosity (τ) mapping showed how clustered alumina domains disrupt transport even at high loadings. Surface-to-volume ratio (S/V) further quantified interfacial density, revealing that excessive interface area can hinder conduction. A predictive model integrating filler fraction (ϕ), normalized S/V, and τ identified an optimal 80.3 vol% formulation outperforming the maximum-loading case (82.5 vol%) due to moderated tortuosity and controlled interfacial density. This tomography-derived framework advances from qualitative visualization to quantitative design rules, establishing local thickness as a bridge between geometry and transport, and offering a transferable pathway for rational microstructure engineering in TIMs and multifunctional composites. Tortuosity ; Thermal conductivity ; Thermal conduction ; Polymer ; Microstructure ; Ceramic ; Filler (materials) ; Particle (ecology) ; Conductivity Thermal properties of materials ; Composite Material Mechanics ; Advanced ceramic materials synthesis
Authors: Jitender Kumar
Source: Journal of Information Systems Engineering & Management (article, 2025-03-20)
Field: Chemistry — Physical and Theoretical Chemistry

Graph theory: From Euler to modern application The research investigates the historical development of graph theory from the 18th century as well as its basic concepts and extends applications across computer science and network analysis and biological and artificial intelligence fields. The study reviews modern developments along with prospective research avenues because graph theory continues its essential role in resolving practical situations. Euler's formula ; Computer science ; Mathematics ; Theoretical computer science ; Calculus (dental) ; Mathematical analysis ; Medicine History and advancements in chemistry
Authors: Robert She | Adele Ponzoni | Vishnu Chandra | Luke R. Wilkins | Claire L. Carter
Source: Journal of Vascular and Interventional Radiology (article, 2025-11-21)
Field: Chemistry — Spectroscopy

Mass Spectrometry Imaging Applications for Advancement of Interventional Oncology Mass spectrometry imaging ; Molecular imaging ; Lipidome ; Personalized medicine ; Clinical Oncology ; MEDLINE Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Syeda Hafsa Hassan | Tanveer Hussain | Zufiqar Ali | Habib Awais
Source: Mehran University Research Journal of Engineering and Technology (article, 2025-01-03)
Field: Materials Science — Polymers and Plastics

Comparison of yarn properties of gossypium hirsutum and naturally colored gossypium arboreum cotton Naturally colored cotton can be a highly sustainable alternative to conventional cotton which entails huge consumption of water, energy, and chemicals in scouring, bleaching and dyeing. The objective of this study was to investigate the yarn properties of one of the most commonly grown Gossypium hirsutum cotton and naturally colored Gossypium arboreum cotton grown in Pakistan. Eighteen different samples of ring-spun yarn were developed using the two cotton types, in three different yarn counts (Ne 16, Ne 20, Ne 24), each with three different twist multipliers (TM: 4.00, 4.25, 4.50). Different yarn properties of all yarn samples were investigated as per standard test methods. Result comparisons show that tenacity and elongation of conventional cotton yarns was about 42% and 10 % higher as compared to that of colored cotton respectively. Similarly, hairiness, CVm and total imperfections of colored cotton yarns were 11%, 25%and 320 % higher as compared to conventional cotton respectively. Comparative analysis reveals that although yarns made from Gossypium hirsutum cotton are superior in terms of strength, elongation and uniformity. However, the properties of naturally colored Gossypium arboreum cotton yarn are good enough for making different textile products which do not require too high mechanical strength and uniformity such as knitwear, woven casuals, and home textiles like bed linen and curtains. It seems that the natural color genes of cotton suppress its strength and fiber length properties which reduced yarn tenacity, and increased yarn unevenness, imperfections, and hairiness. Yarn ; Colored ; Gossypium ; Gossypium hirsutum ; Tenacity (mineralogy) ; Materials science ; Elongation ; Breaking strength ; Composite material ; Ultimate tensile strength ; Dyeing ; Mathematics ; Gossypium barbadense ; Malvaceae ; Fiber ; Agronomy ; Biology Textile materials and evaluations ; Research in Cotton Cultivation
Authors: Gregory J. O. Beran
Source: ChemRxiv (article, 2025-09-01)
Field: Materials Science — Materials Chemistry

From Polymorphs to Cocrystals and Salts: Successfully Predicting Axitinib's Challenging Crystal Forms The experimental development of cancer drug axitinib was disrupted by two surprise discoveries of new, more stable crystal polymorphs. Organic crystal structure prediction can help de-risk against such occurrences, but previous attempts failed to predict the theoretically challenging axitinib conformational polymorph lattice energies reliably. Here, we demonstrate how modern crystal structure prediction methodologies can not only successfully predict the problematic axitinib crystal structures, but how they can also accurately distinguish between salt and cocrystal forms in three axitinib multi-component crystals, which has been a long-standing challenge for organic crystal modeling. These successes derive from addressing the density-driven delocalization error found in commonly-used generalized gradient approximation density functional theory models through the application of intramolecular energy corrections and/or hybrid density functionals. Notably, the simultaneous combination of both approaches provides more robust lattice energy predictions than either individual approach. Axitinib ; Crystal (programming language) ; Materials science ; Crystallography ; Nanotechnology ; Chemistry ; Medicine ; Computer science ; Cancer ; Internal medicine ; Programming language X-ray Diffraction in Crystallography
Authors: Laurent Pizzagalli | Jean Furstoss | Julien Godet | J. Durinck | S. Brochard
Source: Modelling and Simulation in Materials Science and Engineering (article, 2025-06-05)
Field: Materials Science — Materials Chemistry

Mechanical properties of hydrogen-passivated silicon and silicon carbide nanoparticles Abstract Unlike the perfect models often used in numerical simulations, real nanoparticles (NPs) are usually characterized by an oxidized or passivated surface, whose the effect on mechanical properties is not well known. In the present work we perform first principles molecular dynamics calculations to simulate the flat punch compression of small hydrogen passivated silicon and silicon carbide NPs. They reveal that the NPs yield at high strains and preferentially by amorphization. Small rotations are often observed before yielding. Our investigations suggest that these rotations are favored by the presence of the hydrogen passivated layer. Another consequence is a notable reduction of stiffness, due to the lower bending strength of Si/C–H bonds compared to the compression strength of the Si/C lattice. At last it is found that the amorphization of silicon carbide is facilitated by the presence of the hydrogen passivated layer. Materials science ; Silicon carbide ; Silicon ; Hydrogen ; Nanoparticle ; Carbide ; Metallurgy ; Composite material ; Nanotechnology Boron and Carbon Nanomaterials Research ; Metal and Thin Film Mechanics ; Diamond and Carbon-based Materials Research
Authors: Ashutosh Sengar
Source: International Journal of Advanced Nano Computing and Analytics (article, 2025-06-30)
Field: Materials Science — Biomaterials

Innovations and Mechanisms in Liposomal Drug Delivery: A Comprehensive Introduction Liposomal drug delivery systems are one of the most promising innovations to revolutionize this pharmaceutical industry. It incorporates drugs with hydrophilic as well as hydrophobic properties into a biocompatible lipid bilayer. In this review, general properties of liposomes will be discussed, including composition and mechanisms involved in the augmentation of drug solubility, stability, and targeted delivery. It referred to the development of liposomal formulations and important milestones, such as the FDA approval of Doxil, as the turning points in the clinical application of liposomes. It has been used in the therapeutic field of oncology where the systemic toxicity reduces simultaneously while making the therapy more effective. Also emphasized in this paper are the advantages of liposomal systems, sustained release profiles, and combination therapies that can help against the problem of drug resistance. A further review of the current clinical applications of liposomes is advanced in order to show successful products which have, indeed, impacted the treatment of a patient. There's a good scope for the integration of liposomal technology with novel therapeutic strategies and it's in this direction that the mandate of treating more effectively and personalizing treatment may be considered. The review focuses on the critical role of liposomal drug delivery systems in modern medicine, underlining their potential to revolutionize therapeutic approaches and patient outcomes. Drug ; Liposome ; Drug delivery ; Medicine ; Pharmacology ; Intensive care medicine ; Nanotechnology ; Materials science Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Monoclonal and Polyclonal Antibodies Research
Authors: Mingzhu Su | Kaijun Mu | Chunzhen Fan
Source: Physica Scripta (article, 2025-05-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Dynamic phase modulation with anchor-shaped Si/Graphene/SiO<sub>2</sub> chiral metasurface of high circular dichroism Abstract To expand the applications of chiral metasurface in phase modulation and polarization detection with enhanced tunability, we proposed an innovative anchor-shaped chiral Si metasurface on the graphene and SiO 2 layers. It exhibits exceptional polarization light modulation and achieves a high circular dichroism (CD) of 0.965 at 272.3 THz. Specifically, when the Fermi energy is tuned from 0.1 to 0.8 eV, the value of CD can be well shifted from 0.465 to 0.965. Notably, by strategically manipulating the gradient phase distribution through rotating the anchor-shaped chiral structure or varying the Fermi level of graphene, the directional emission can be well attained. The effect of incident angle on the value of CD and variations of the RCS amplitude as a function of Fermi energy for RCP and LCP waves are also explored. Consequently, our tunable anchor-shaped chiral metasurface hold promising applications in polarization detection, imaging, and dynamic phase modulation, significantly broadening the functional metasurfaces. Circular dichroism ; Materials science ; Graphene ; Modulation (music) ; Phase (matter) ; Phase modulation ; Optics ; Optoelectronics ; Nanotechnology ; Physics ; Crystallography ; Quantum mechanics ; Chemistry ; Acoustics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Orbital Angular Momentum in Optics
Authors: Leila Seidabadi | Indra Vandenbussche | R Fink | MacKenzie Moore | Bailey McCorkendale | Fateme Esmailie
Source: Interdisciplinary CardioVascular and Thoracic Surgery (review, 2025-07-30)
Field: Materials Science — Materials Chemistry

Role of Computational Modelling in Enhancing Thermal Safety During Cardiac Ablation Further research is essential to collect reliable in vivo data for validating computational models and integrating them into clinical practice to improve patient outcomes. Cryoablation ; Ablation ; Computer science ; Radiofrequency ablation ; Field (mathematics) ; Thermal ablation ; Computational model ; Protocol (science) ; Narrative review ; Medical physics ; Artificial intelligence ; Medicine ; Intensive care medicine Nuclear Materials and Properties ; Hydrogen embrittlement and corrosion behaviors in metals ; Diamond and Carbon-based Materials Research
Authors: Mahmood, Banaz Jamal
Source: Kirkuk University Journal For Agricultural Sciences (article, 2025-03-15)
Field: Chemistry — Analytical Chemistry

Analysis of Heavy Metals Found in Kenger (Gundelia tournefortii L.) and Soil at Different Locations in Sulaimani Region The Sulaimani region is rich in wild plant species that are traditionally used as food and medicine. Due to their chemical compounds, some of these plants are toxic, even in very low doses. Gundelia tournefortii L. is one of the wild plant species that contains some toxic compounds like heavy metals. Therefore, the analysis of inductivity coupled plasma- optical emission spectroscopy (ICP-OES) is important to determine heavy metals found in Gundelia tournefortii L. edible parts, seeds, and soil. Furthermore, the interaction effect between plants and soil are essential based on different locations. The protocol of heavy metals analysis was investigated using ICP-OES analysis to determine some metals, including arsenic (As), barium (Br), calcium (Ca), cadmium (Cd), cobalt (Co), chromium (Cr), copper (Cu), mercury (Hg), potassium (K), magnesium (Mg), nickel (Ni), lead (Pb), strontium (Sr), and zinc (Zn). The highest levels of Ba, Cr, and Ni were observed in all locations. The highest concentrations of Ba, Cr, and Ni were found in Mawat (75.432 mg kg-1, 89.520 mg kg-1, and 138.627 mg kg-1), respectively, while the minimum levels were found in Hazarmerd (38.522 mg kg-1, 68.188 mg kg-1, and 50.121 mg kg-1), respectively. It was also found that soil contains the highest amount of all three metals: Ba (145.617 mg kg-1), Cr (232.667 mg kg-1), and Ni (254.667mg kg-1), where Ni was the maximum. In addition, the low concentration of metals were found in kenger seeds compared to edible parts especially both Cr (0.356 mg kg-1) and Ni (8.593 mg kg-1). Heavy metals ; Geology ; Geochemistry ; Environmental chemistry ; Chemistry Heavy Metals in Plants ; Heavy metals in environment