jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ruoxin Chen | Wei Ning | Xufen Xie | Jingran Bi | Gongliang Zhang | Hongman Hou
Source: Foods (article, 2026-02-15)
Field: Chemistry — Analytical Chemistry

Non-Destructive Assessment of Beef Freshness Using Visible and Near-Infrared Spectroscopy with Interpretable Machine Learning Beef freshness is a critical indicator of meat quality and safety, and its rapid, non-destructive detection is of significant importance for ensuring consumer health and enhancing quality control throughout the meat industry chain. This study developed a novel methodology for non-destructive beef freshness assessment using visible and near-infrared (Vis-NIR) spectroscopy combined with machine learning, explainable artificial intelligence (xAI) techniques, and the SHapley Additive exPlanations (SHAP) framework. An improved hybrid heuristic method, particle swarm optimization-genetic algorithm (PSOGA), was used for feature selection, optimizing the wavelength subset for predicting beef quality indicators, including total volatile basic nitrogen (TVB-N) and color parameters (<i>L*</i>, <i>a*</i>, and <i>b*</i>). The eXtreme Gradient Boosting (XGBoost) was employed for regression modeling, and the results showed that PSOGA significantly outperforms traditional methods, with the PSOGA-XGBoost model achieving a satisfactory prediction accuracy (R<sup>2</sup>p values of 0.9504 for TVB-N, 0.9540 for <i>L*</i>, 0.8939 for <i>a*</i>, and 0.9416 for <i>b*</i>). The SHAP framework identified the key wavelengths as 1236 nm and 1316 nm for TVB-N, 728 nm for <i>L*</i>, 576 nm for <i>a*</i>, and 604 nm for <i>b*</i>, providing valuable insights into the determination of key wavelengths and enhancing the interpretability of the model. The results demonstrated the effectiveness of PSOGA and SHAP, providing a promising analytical method for monitoring beef freshness. Interpretability ; Particle swarm optimization ; VNIR ; Feature selection ; Heuristic ; Pattern recognition (psychology) ; Quality (philosophy) ; Boosting (machine learning) Spectroscopy and Chemometric Analyses ; Listeria monocytogenes in Food Safety ; Water Quality Monitoring and Analysis
Authors: Moumita Basak | Nanjiba Ahnaf | Moumita Tasnim Meem | Usayed Khan | Pabitro Prosad Mondal
Source: Proceedings of Pakistan Academy of Sciences A Physical and Computational Sciences (article, 2026-03-11)
Field: Materials Science — Polymers and Plastics

Development and Characterization of Epoxy Composites Reinforced with Banana Peel Powder and Jute Fiber Eco-friendly and sustainable composites materials have become a topic of great interest in the development of structural materials. Epoxy-based materials have been widely used for their inherent properties. However, thermal instability and the non-biodegradability are the main drawbacks of epoxy. This study incorporates natural fillers into the epoxy matrix with an aim to make them partially biodegradable while enhancing their mechanical and thermal properties. Banana peel powder-epoxy composites and jute fiber-epoxy composites of varying concentrations as well as a hybrid composite comprising of their best single filler loadings were fabricated using solution casting method. The optimum loadings for banana peel powder composites and jute fiber composites were determined to be 20 wt.% and 5 wt.% respectively as the maximum tensile strength of 27 MPa and 21.64 MPa and maximum flexural strength of 43.66 MPa and 42.06 MPa were observed respectively. The hybrid composite displayed both a higher tensile strength of 30.32 MPa and flexural strength of 44.5 MPa. The hardness was increased by increasing filler content up to a certain amount. The hybrid composite, however, displayed the lowest hardness value of 59.78 even compared to blank epoxy (68.11) making it more resilient and less likely to fail catastrophically. The hybrid composite also maintained an intermediary thermal stability among the samples. Water absorption of the hybrid composite was likewise intermediate but exhibited greater deterioration in soil. Flexural strength ; Ultimate tensile strength ; Composite number ; Epoxy ; Absorption of water ; Filler (materials) ; Natural fiber ; Thermal stability Natural Fiber Reinforced Composites ; Scientific and Engineering Research Topics ; Material Selection and Properties
Authors: Bartłomiej Fliszkiewicz | Hubert Suska | Stanisław Popiel
Source: ChemRxiv (article, 2026-01-13)
Field: Chemistry — Organic Chemistry

Data-derived conceptual DFT nucleophilicity index The accurate characterisation of nucleophilicity has attracted the attention of research groups worldwide for many years. So far, no universally applicable descriptor that correlates closely with experimental observations has been established. In this study, the behaviour of the two conceptual DFT nucleophilicity indices is examined for a broad set of chemical compounds using semi-empirical methods. As exposed, the tested indices do not reliably capture experimental nucleophilicity trends when applied outside of small reference sets, leading to weak or negative correlations with Mayr's reactivity scale. To address these shortcomings, an empirical nucleophilicity index, $N_{emp}$, is constructed through symbolic regression, incorporating frontier orbital energies, CDFT-based reactivity descriptors, atom-specific Fukui functions, local charge information, and solvent characteristics. This model yields a markedly better correspondence with the experimental data, with additional improvements obtained for well-defined subsets of solvents and molecular scaffolds. Collectively, these findings expose the inherent limitations of existing global CDFT nucleophilicity indices and demonstrate the potential of data-driven strategies to build transferable reactivity descriptors. Nucleophile ; Reactivity (psychology) ; Set (abstract data type) ; Solvent ; Charge (physics) ; Index (typography) Chemical Reaction Mechanisms ; Organic Chemistry Cycloaddition Reactions ; Cyclization and Aryne Chemistry
Authors: Mohammed Rashid Znad | Mohammad Reza Khakzad
Source: Wasit Journal of Pure sciences (article, 2026-03-30)
Field: Chemistry — Inorganic Chemistry

&lt;b&gt;Luminescent Zinc-Based Metal-Organic Frameworks for Fast and Selective Optical Detection of Pharmaceutical Pollutants in Aqueous Solution&lt;/b&gt; This paper reports the development of luminescent zinc-based metal-organic frameworks (MOFs) as optical sensors for monitoring pharmaceutical pollutants in water specifically diclofenac and ibuprofen. The MOFs were synthesized under solvothermal conditions and exhibited crystalline, microporous structures with strong fluorescent properties, enabling analyte-induced quenching for sensitively detection. Under optimized conditions a rapid response was realized in 2 min with high selectivity towards common interferents. Stern -Volmer analysis revealed that they behaved in a linear manner and their detection limits were 0.8 µg/L and 2.1 µg/L when using diclofenac and ibuprofen respectively. Recovery tests in tap, river and wastewater sample produced 92-106% recovery values which prove to be effective. The sensors have been found to be stable with a 90 % performance when they were used repeatedly. These findings demonstrate luminescent MOFs as high-quality, reusable sensors in seconds of environmental surveillance of new pharmaceutical pollutants. Microporous material ; Pollutant ; Luminescence ; Aqueous solution ; Quenching (fluorescence) ; Selectivity ; Wastewater ; Optical sensing Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Covalent Organic Framework Applications
Authors: Clarissa Fleury Rocha | Elaine Cristina Lengowski | Naiara Mariana Fiori Monteiro Sampaio | Priscila T. H. Nascimento | Patrícia Raquel Silva Zanoni | Paulo Roberto de Oliveira | Washington Luiz Esteves Magalhães | José D. Fontana | Eraldo Antonio Bonfatti Júnior
Source: Forests (article, 2026-03-13)
Field: Materials Science — Biomaterials

High-Kappa Eucalyptus Kraft Pulp in a Biorefinery Context: Balancing Sugar Production with Fiber-Reinforcement Potential To establish a biorefinery within kraft-pulp mills, the extraction of fermentable sugars must be balanced with the preservation of fiber quality for papermaking. This study investigates this trade-off by applying partial enzymatic hydrolysis to unbleached high-kappa eucalyptus kraft pulp to co-produce bioethanol and packaging-grade materials. Although the mass-transfer limitations inherent to the high-consistency strategy (15% solids or 150 g L−1) restrict extensive saccharification (keeping glucose conversion below 5% at 1.5 h), it naturally directs the process toward a low-severity regime essential for fiber conservation. Structural analysis (X-ray diffraction and microscopy) revealed that enzymes preferentially targeted amorphous regions, increasing crystallinity (from ≈74% to ≈82%) but reducing intrinsic fiber strength (tear) over time (dropping from ~5.6 to ~2.3 mN·m2·g−1 within 30 min). However, a strategic window for valorization has been identified. Instead of direct papermaking, hydrolyzed residue is highly effective as a strength-enhancing additive. When blended (20% w w−1) with commercial pulp, the modified fibers improved interfiber bonding, restored the tensile strength, and significantly increased the Burst Index (up to ~1.7 kPa·m2·g−1). These results demonstrate a viable industrial approach using partial hydrolysis to recover hemicellulose-based sugars for biofuels, while transforming the solid fraction into a high-performance reinforcement agent for paper packaging. This approach effectively converts a potential trade-off into a synergistic dual-product stream. Biorefinery ; Kraft process ; Pulp (tooth) ; Hydrolysis ; Biofuel ; Enzymatic hydrolysis ; Sugar ; Xylose Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Lignin and Wood Chemistry
Authors: Eleni Prountzou | Helena Weigand | Virginia Falcone | Ülle-Linda Talts | Rachel Grange
Source: ArXiv.org (article, 2026-01-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electro-Optic Modulation in Polycrystalline Barium Titanate Metasurfaces Enhanced by Poling Electrically tunable metasurfaces leveraging the strong Pockel's effect in barium titanate (BaTiO$_3$ or BTO) are a promising platform for reconfigurable free-space optical devices. However, the high cost, limited scalability, and restricted substrate compatibility of epitaxial BTO films hinder its exploitation. Here, we demonstrate free-space optical modulators based on imprinted BTO metasurfaces with targeted designs for optical and electric field confinement within the active material. With resonances exhibiting high quality factors of up to 200, we demonstrate improved transmission modulation at sub-volt driving amplitudes and frequencies up to 5 MHz. Additional enhancement is achieved via ferroelectric domain alignment, resulting in up to 25 % higher modulation strength compared to the unbiased case and up to 75 % compared to previous demonstrations. This enhanced EO response, arising from the effective permittivity engineering and domain orientation in these polycrystalline metasurfaces, holds significant potential for scalable and efficient EO modulators and active metasurfaces. Barium titanate ; Ferroelectricity ; Modulation (music) ; Poling ; Dielectric ; Crystallite ; Permittivity ; Amplitude modulation Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Advanced Wireless Communication Technologies
Authors: Kumud Bhendarkar | Deepali M. Wanode | Pramod B. Khedekar
Source: Asian Journal of Chemistry (article, 2026-04-08)
Field: Chemistry — Organic Chemistry

Design, Synthesis and in silico Studies of Pyrazoline-based Compounds as Anticancer Inhibitors In this work, few new pyrazoline derivatives Py1-Py5 were synthesised, characterised and their potential as EGFR kinase inhibitors was assessed. The target compounds were synthesized via Claisen-Schmidt condensation, followed by cyclization of the resulting chalcones using thiosemicarbazide. The anticipated chemical frameworks were confirmed by structural elucidation utilizing IR, 1H NMR, 13C NMR and HRMS studies. All the derivatives showed substantial binding affinities in molecular docking analysis using AutoDock Vina against EGFR kinase (PDB ID: 3POZ). Compound Py3 exhibited the highest docking score (-10.2 kcal/mol), surpassing the co-crystallized ligand O3P (-10.0 kcal/mol) and demonstrated interactions with key EGFR inhibitory residues, including Lys50, Thr95, Met98 and Val131. ADMET projections indicated low toxicity, excellent pharmacokinetic characteristics and synthetic accessibility. Furthermore, compound Py2 had the lowest IC50 value (44.47 µg/mL) in an in vitro cytotoxicity screening against MCF-7 breast cancer cells using the MTT test, indicating considerable activity. The structure-activity relationship analysis suggested that the presence of electron withdrawing substituents, especially chloro and nitro groups, enhances the cytotoxicity activity. In silico ; Cytotoxicity ; Docking (animal) ; IC50 ; MTT assay ; Pyrazoline ; In vitro ; AutoDock Synthesis and biological activity ; Chronic Myeloid Leukemia Treatments ; HER2/EGFR in Cancer Research
Authors: Avnesh Kumari | Jahnvi Singh | Sudesh Kumar Yadav
Source: Bioscience Nanotechnology (article, 2026-02-10)
Field: Materials Science — Materials Chemistry

Harnessing nanobiotechnology for sustainable agriculture: from plant nanobionics to AI-driven precision farming Global food security is increasingly threatened by rapid population growth, declining arable land, and intensifying climate change. Nano-enabled agriculture offers a promising pathway to address these pressures by improving crop productivity, enhancing resource-use efficiency, and reducing environmental footprints. This review synthesizes recent advances in agricultural nanotechnology, encompassing nanofertilizers, nanopesticides, plant nanobionics, and nanosensors, and highlights their roles in improving nutrient delivery, strengthening stress resilience, enabling real-time plant and soil monitoring, and enhancing disease management. A central focus of this review is the integration of artificial intelligence (AI) and machine learning (ML) with nanobiotechnology. This convergence enables predictive, data-driven design of safe, targeted, and application-specific nanomaterials (NMs) while supporting precision agriculture through intelligent decision-making. We propose a forward-looking framework that couples AI-guided, eco-friendly NMs with nanosensor networks and real-time monitoring platforms, offering a scalable and resilient strategy for sustainable agricultural intensification. The review also provides a critical assessment of potential risks associated with nano-enabled agriculture, including nanoparticle (NP) accumulation, phytotoxic effects, and disruptions to soil microbial communities. These considerations highlight the necessity for robust safety evaluations, long-term field validation, and harmonized regulatory frameworks. Key knowledge gaps are identified, particularly in large-scale deployment, multi-season field trials, and standardized assessment protocols across diverse agroecosystems. By balancing technological promise with environmental and ecological considerations, this review emphasizes the pivotal role of field-based studies in validating laboratory findings and ensuring real-world applicability. Overall, it presents a comprehensive roadmap for the responsible adoption of nano-enabled technologies, demonstrating their potential to enhance global food security, support sustainable farming systems, and achieve the United Nations Sustainable Development Goals, particularly SDG 2 (Zero Hunger), SDG 12 (Responsible Consumption and Production), and SDG 15 (Life on Land). Precision agriculture ; Food security ; Agriculture ; Sustainability ; Sustainable agriculture ; Resilience (materials science) ; Population Nanoparticles: synthesis and applications ; Biosensors and Analytical Detection ; Smart Agriculture and AI
Authors: Tomoyasu Yokoyama | Kazuhide Ichikawa | Hisashi Naito
Source: CrystEngComm (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

From polyhedra to crystals: a graph-theoretic framework for crystal structure generation Crystal structure generation via polyhedral tiling: we encode space-filling polyhedra as a dual periodic graph and generate crystal structures through the standard realization of this graph. Polyhedron ; Crystal structure ; Realization (probability) ; Crystal (programming language) ; Graph ; Dual graph Quasicrystal Structures and Properties ; Advanced Materials and Mechanics ; Photonic Crystals and Applications
Authors: Nikoleta Kircheva | Silvia Angelova | Stefan Dobrev | Liudmil Antonov
Source: Molecules (article, 2026-01-07)
Field: Chemistry — Physical and Theoretical Chemistry

Theoretical Insight on the Tautomerism and ESIPT Process in Some Hydroxyaryl(hetaryl)idene Azomethine Imines The current study aims to model the potential energy surface (PES) of three much less investigated hydroxyaryl(hetaryl)idene azomethine imine derivatives, possessing the same proton crane unit-namely the azomethine imine moiety-but slightly differing in the structure of the proton transfer platform (stator), by applying the tools of computational chemistry. The obtained calculational results are compared with already reported experimental structural, <sup>1</sup>H NMR, and UV absorption spectra in an attempt to shed light on the observed data, mainly with regard to the efficiency of the excited state intramolecular proton transfer. Tautomer ; Imine ; Intramolecular force ; Proton ; Excited state ; Process (computing) ; Potential energy surface Photochemistry and Electron Transfer Studies ; Photochromic and Fluorescence Chemistry ; Chemical Reaction Mechanisms
Authors: Pooja Sahu | Sardar Ali
Source: npj Materials Degradation (article, 2026-02-26)
Field: Materials Science — Ceramics and Composites

Atomistic understanding of the impact of radiation on the aqueous leaching of sodium borosilicate glass matrix The effect of ballistic cascades on the aqueous corrosion of sodium borosilicate glass is investigated by conducting massive molecular dynamics simulations. The simulations disclose BO₄ to BO₃ structural transition and a shift in Na⁺ roles from charge compensators to network modifiers. Irradiated glass exhibited higher disorder, with a rise of 4.87% and 35% in total and configurational entropy, respectively. The sharpening of the Q⁴ band and increased BO₃ content reveal heterogeneity of the glass, supported by creation of more small-sized rings. Radiation led to a 2% density rise, 8.66% drop in Young’s modulus, 5.8% decrease in Tg, and 17.7% higher leach rates. VDOS displays red-shifts in Na modes and altered B–O modes for irradiated glasses. Overlapping structural profiles below 10 keV PKA suggest feasible structural recovery at low recoil energies. Results demonstrate the long-term stability of the glass despite moderate degradation and support use in nuclear waste immobilization. Borosilicate glass ; Aqueous solution ; Irradiation ; Recoil ; Radiation ; Glass transition ; Molecular dynamics ; Leaching (pedology) ; Radiation damage Glass properties and applications ; Nuclear materials and radiation effects ; Radiation Shielding Materials Analysis
Authors: Hao-Yu Lan | Joerg Appenzeller | Jun Cai | Yuanqiu Tan | Z. Chen
Source: Research Square (preprint, 2026-02-19)
Field: Materials Science — Materials Chemistry

Immunity to Short Channel Effects in Monolayer MoS2 Transistors via Ultrathin Contact Extension Monolayer ; Transconductance ; Transistor ; Threshold voltage ; Contact resistance ; Channel (broadcasting) ; Logic gate ; Semiconductor ; Masking (illustration) ; Scaling 2D Materials and Applications ; Advancements in Semiconductor Devices and Circuit Design ; Ferroelectric and Negative Capacitance Devices
Authors: Rulla Sabah | Nisreen Kais Abood | Mustafa Hammadi
Source: Applied Chemical Engineering (article, 2026-03-20)
Field: Chemistry — Analytical Chemistry

Extraction of bioactive phenolic compounds from yerba mate leaves using ultrasound: HPLC profiling and statistical analysis of variables Extraction is critical step in extracting bioactive phytochemicals from plant sources and separating them. In this study, a Box-Benken (BBD) design was used, with 15 experiments conducted to optimize the ultrasonic extraction process. Three independent variables (ethanol concentration, temperature, and time) were examined to assess their effect on total extract yield (TYE) as the main response. The optimization aimed to maximize the extraction of active compounds from the resilient matrix of yerba mate (Ilex paraguariensis) leaves. Then, used high-performance liquid chromatography (HPLC) to determine levels of gallic acid, caffeine, quercetin, tannic acid, chlorogenic acid, and other compounds from yerba Mate leaf extract. This method was used to find out how temperature (25–60°C), ultrasonic time (20–40 min), and ethanol content (40–80%) affected the characteristics of yerba mate leaf extracts. The results indicated that the ideal temperature was 50°C, the optimal ultrasonic duration was 30 minutes, and the best extraction ratio was Ethanol/Water (v/v) 50:50, which produced the largest concentration of biologically active compounds without thermal degradation into alternative substances. Importantly, The Analytical Greenness, AGREE, metric was also used to measure the environmental impact, achieving a high score of 0.85. This demonstrates that the created process is not only accurate but also environmentally friendly and long-lasting, as it requires minimal energy and reagents. Chlorogenic acid ; Extraction (chemistry) ; Gallic acid ; Phenols ; Statistical analysis ; Matrix (chemical analysis) ; Sample preparation Heavy Metals in Plants ; Seed and Plant Biochemistry ; Nuts composition and effects
Authors: Ewa Rybak | Jakub Trzciński | Jakub M. Gac | Tomasz Ciach
Source: Scientific Reports (article, 2026-01-29)
Field: Materials Science — Biomaterials

Modeling and experimental verification of polycaprolactone nanoparticle precipitation A numerical model based on the diffusion equation was developed to predict the size of polycaprolactone (PCL) nanoparticles produced via nanoprecipitation. The model requires minimal input data, making it cost-effective and experimentally efficient. It accounts for both diffusion-driven growth and the finite coalescence time of particles, a factor often overlooked in nanoparticle formation. Nanoparticles were synthesized under controlled variation of polymer concentration, surfactant amount, and mixing method, including microfluidics. The model demonstrated strong agreement with experimental data, yielding higher predictive accuracy than prior diffusion-limited models. It also enabled optimization of process parameters, improving control over size distribution and reducing aggregation. The proposed framework enhances nanoprecipitation scalability and reproducibility while lowering resource consumption. Its modular structure allows adaptation to other polymers and formulation conditions. This approach offers a practical and computationally efficient tool for the rational design of polymeric nanoparticles, with broad relevance to biomedical applications, including targeted drug delivery and nanomedicine. Polycaprolactone ; Nanoparticle ; Coalescence (physics) ; Polymer ; Modular design ; Process control ; Pulmonary surfactant ; Precipitation Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Innovative Microfluidic and Catalytic Techniques Innovation