jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hongyan Zhu | Hao Yu | Shikai Liang | Yuzhen Wei | Liyuan Zhang | Shoulin Huang
Source: Journal of Food Science (article, 2025-12-01)
Field: Chemistry — Analytical Chemistry

Prediction of Apple Quality Indicators Under Different Bagging Treatments Using Hyperspectral Imaging Integrated With a Stacking SDAE‐PLSR‐RR Deep Learning Model The color indices (L*, a*, and b*) and soluble solids content (SSC) serve as essential quality indicators for apples, yet conventional destructive detection methods lack the efficiency required for rapid sorting of apples with varied bagging treatments. To address this limitation, this study proposes a novel stacking model, termed SDAE-PLSR-RR, which integrates hyperspectral imaging with deep learning. Hyperspectral imaging comprehensively captured spectral-spatial features from 307 Fuji apples subjected to three bagging treatments (non-bagged, mesh-bagged, and paper-bagged), enabling systematic analysis of quality-related characteristics. The SDAE-PLSR-RR employs a stacked structure where two parallel, base-level expert models capture complementary features: one Partial Least Squares Regression (PLSR) model processes linear trends in original wavelengths data, while the other analyzes non-linear deep features from a Stacked Denoising Autoencoder (SDAE). A top-level Ridge Regression (RR) model then acts as a meta-learner to fuse the predictions from these two base models, generating a final, more robust output. The integrated SDAE-PLSR-RR model achieved enhanced prediction accuracy for all quality indicators (R<sup>2</sup> <sub>p</sub> > 0.84), outperforming full-spectrum (R<sup>2</sup> <sub>p</sub> > 0.73) and feature-wavelength-based models (R<sup>2</sup> <sub>p</sub> > 0.75). The experimental findings validated the applicability and efficacy of integrating hyperspectral imaging systems with neural network models for non-destructive detection of the quality indicators of apples with different bagging treatments. Hyperspectral imaging ; Partial least squares regression ; Autoencoder ; Pattern recognition (psychology) ; Deep learning ; Artificial neural network ; Sorting ; Quality (philosophy) ; Regression Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Postharvest Quality and Shelf Life Management
Authors: Shanmin Wang | B. Liu | Jin-Fan Song
Source: Acta Physica Polonica A (article, 2025-12-02)
Field: Materials Science — Materials Chemistry

The Raman Spectrum and High Lattice Thermal Conductivity of Ternary Layered Boride Cr3AlB4 The Raman spectrum and lattice thermal conductivity of the ternary layered boride Cr3AlB4 were investigated using first-principles methods in this study. The results of the electronic band structure indicate that Cr3AlB4 exhibits metallic properties. Cr3AlB4 also exhibits 9 Raman-active and 12 infrared-active modes. Low- and mid-frequency motions are dominated by Cr and Al displacements, whereas high-frequency modes arise chiefly from B-atom vibrations. The computed lattice thermal conductivity of Cr3AlB4 is 87.9 W/(m K); the phonon lifetime is long at low frequencies, while the overall group velocity remains modest. However, the effects of anharmonic vibrations are minimal, as indicated by a small Grüneisen parameter, and the anharmonic scattering rate is also low due to a limited weighted phase space. The elevated thermal conductivity of Cr3AlB4 arises from its compact crystal structure, strong covalent bonds, minimal anharmonic vibration effects, and fewer phonon scattering channels. Anharmonicity ; Ternary operation ; Phonon ; Raman spectroscopy ; Thermal conductivity ; Raman scattering ; Boride ; Lattice (music) MXene and MAX Phase Materials ; Boron and Carbon Nanomaterials Research ; Superconductivity in MgB2 and Alloys
Authors: Dong Zhu | Chunfeng Wang | X.Z. Wang | Shun Han | Peijiang Cao | Yuxiang Zeng | Ming Fang | Wenjun Liu | Deliang Zhu | Lü You-Ming
Source: Preprints.org (preprint, 2025-02-03)
Field: Materials Science — Materials Chemistry

Enhanced Luminescence and Thermal Stability in High Gd&lt;sup&gt;3+&lt;/sup&gt;/Eu&lt;sup&gt;3+&lt;/sup&gt; Co-Doped Ba&lt;sub&gt;3&lt;/sub&gt;Y&lt;sub&gt;4&lt;/sub&gt;O&lt;sub&gt;9&lt;/sub&gt; Phosphors via Co-Precipitation Method The co-precipitation method was successfully used to synthesize BYGO: Eu3+ phosphors with high Gd3+ doping, resulting in significantly enhanced thermal stability and luminescence performance. Structural analyses confirm that Gd3+ and Eu3+ ions substitute Y3+ in the lattice, causing lattice expansion and improving crystal asymmetry, which enhances Eu3+ emission. The incorporation of Gd3+ creates efficient energy transfer pathways to Eu3+ while suppressing non-radiative relaxation, leading to stable fluorescence lifetimes even at elevated temperatures. With a thermal activation energy of ~0.3051 eV, the BYGO: Eu3+ system exhibits superior resistance to thermal quenching compared to BYO: Eu3+ and many conventional red phosphors. Furthermore, the reduced color temperature and stable emission spectra across a wide temperature range highlight its potential for advanced lighting and display technologies in high-temperature environments. Luminescence ; Thermal stability ; Doping ; Materials science ; Analytical Chemistry (journal) ; Chemistry ; Optoelectronics Luminescence Properties of Advanced Materials ; Radiation Detection and Scintillator Technologies ; Perovskite Materials and Applications
Authors: A.C. Souza | Julio Colivet | Dennia Pires de Amorim Trindade | Edemilson Cardoso da Conceição | Tatianne Ferreira de Oliveira | Joaquín Gómez‐Estaca | Flávio Alves da Silva
Source: Food Science and Technology (article, 2025-09-10)
Field: Materials Science — Materials Chemistry

Animal-derived proteins as stabilizers of Pickering emulsions: applications and challenges Emulsions are precursors for formulating stable food products with high demand worldwide and efficient cosmetics that can provide the capability of delivering bioavailable active ingredients. The development of Pickering emulsions is crucial because they can eliminate the more prolonged need for chemical stabilizers, increasing the sustainability and stability of the formulation. Conventional emulsion formulations employ chemical surfactants to stabilize. Nevertheless, incorporating proteins as emulsion stabilizers improves stability and attractiveness. Therefore, a systematic reference review is essential to give theoretical knowledge of Pickering emulsions and their structures and properties to review critical aspects, the mechanisms, and the vital applications to promote their stability. The subject of this review article is research focused on developing new protein modification technologies, improving their properties, and extending their applications. The applications of casein, whey protein, and egg albumin as emulsion stabilizers primarily focus on widely published literature. The present study focuses on evaluating the food industrial applications of casein, whey protein, egg albumin, lactoferrin, and myofibrils. The bioavailability of casein, whey protein, and egg albumin is essential for applying in Pickering emulsion, and it can be a limiting factor. We are opening new opportunities and options for utilizing alternative proteins, such as emulsion stabilizers. Emulsion ; Pickering emulsion ; Cosmetics ; Limiting ; Whey protein ; Sustainability Pickering emulsions and particle stabilization ; Proteins in Food Systems
Authors: Leandro R. Franco | Danillo Valverde | Cleber F. N. Marchiori | Ellen Moons | Ergang Wang | C. Moysés Araújo
Source: Journal of Physics Energy (article, 2025-07-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multiscale modeling of structural disorder and environmental effects on the ground and excited states properties of a conjugated donor–acceptor polymer in the bulk phase Abstract We herein undertook a multiscale approach combining molecular dynamics (MD) simulations of solution-processed polymer bulk with sequential quantum mechanics/molecular mechanics (s-QM/MM) calculations to assess the influence of structural disorder and environmental effects on the electronic structure of conjugated donor–acceptor (D–A) polymers in bulk phase. As a case study, PF5-Y5 polymer bulk formation is modeled via gradual solvent removal under ambient conditions. The electronic structure is analyzed using state-of-the-art electronic structure methods, including optimally tuned range-separated hybrids (OT-DFT), double-hybrid functionals, and the second order algebraic diagrammatic construction (ADC(2)) method as a reference. Environmental effects are accounted for using both implicit and explicit electrostatic embedding models. Our findings reveal that structural disorder at the D–A interfaces reduces frontier orbital overlap and narrows the fundamental gap by localizing the orbitals, primarily due to significant LUMO stabilization on the acceptor unit. This effect enhances the charge-transfer (CT) character of low-lying singlet and triplet states within the OT-DFT approach, while double hybrid methods preserve a more localized nature. Disorder reshapes the energetic gaps between singlet-singlet and singlet-triplet excited states and increases its energetic disorder, with CT-rich states being particularly sensitive. Explicit electrostatic embedding further amplifies CT character and disorder in singlets while preserving triplet localization. These effects contribute to spectral broadening and help explain a shoulder feature in the visible region, linking it to structural disorder and ambient anisotropy alongside CT excitations. The choice of QM method and environment treatment in QM/MM simulations is critical, neglecting anisotropy in the surroundings can influence the excited-state descriptions in D–A materials. This work advances our theoretical understanding of organic photovoltaics by highlighting these interrelated effects. Conjugated system ; Excited state ; Acceptor ; Materials science ; Polymer ; Phase (matter) ; Ground state ; Chemical physics ; Chemistry ; Condensed matter physics ; Atomic physics ; Physics ; Organic chemistry ; Composite material Nonlinear Optical Materials Research ; Liquid Crystal Research Advancements ; Synthesis and properties of polymers
Authors: Zaraq, Asmaa | Gregory, Duncan H. | Brogioli, Doriano | Lamantia, Fabio | Gesing, Thorsten M.
Source: ENLIGHTEN (Jurnal Bimbingan dan Konseling Islam) (article, 2025-12-08)
Field: Materials Science — Materials Chemistry

Structure–optical–dielectric correlations in ordered double perovskites Sr₂(Co₁₋ₓZnₓ)TeO₆ (0 ≤ x ≤ 1) Perovskite (structure) ; Phase diagram ; Work (physics) ; Phase (matter) Dielectric properties of ceramics ; Microwave Dielectric Ceramics Synthesis ; Magnetic and transport properties of perovskites and related materials
Authors: Nikolai Khlebtsov | Sergey V. Zarkov
Source: Journal of Biomedical Photonics & Engineering (article, 2025-12-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Universal Analytical Modeling of the Optical Properties for Coated Plasmonic Nanoparticles We describe a new analytical method for coated plasmonic nanoparticles, combining the modal expansion method (MEM) with the dipole equivalence method (DEM). The universality and accuracy of our approach are demonstrated through comparisons of extinction and scattering spectra for variously shaped two-layer gold and silver nanoparticles (rods, disks, triangle prisms, bicones, and bipyramids) with dielectric coatings from 0 to 100 nm, benchmarked against numerical calculations using COMSOL. Due to its universality, the MEM + DEM approach accurately reproduces the dependence of extinction and scattering spectra on particle size, shape, shell thickness, and orientation relative to the incident light polarization. We also investigate the effects of size-corrected dielectric functions for gold and silver, along with related damping mechanisms, on the spectra. As expected, size-dependent damping broadens and reduces plasmonic peaks, especially for small silver nanoparticles. Although MEM inherently does not depend on particle shape, the MEM + DEM method fails for coated bicones with sharp tips but performs satisfactorily for rounded bicones. This limitation is due to strong localization of plasmonic fields near the tips, which violates the assumption of homogeneous internal fields and the applicability of DEM. To avoid this difficulty, we introduce a factorized version of MEM that ensures accurate analytical calculations for coated sharp bicones. In summary, the MEM + DEM approach provides a simple yet accurate analytical tool for simulating various plasmonic properties of coated metal nanoparticles and for developing machine learning models. Plasmon ; Discrete dipole approximation ; Scattering ; Dielectric ; Light scattering ; Plasmonic nanoparticles ; Dipole ; Nanoparticle Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Optical Polarization and Ellipsometry
Authors: Muhammad Ikhsan Roslan | Noor Aida Syakira Ahmad Sabri | Nur Athirah Syafiqah Noramli | Nurlaila Ismail | Zakiah Mohd Yusoff | Ali Abd Almisreb | Saıful Nizam Tajuddin | Mohd Nasir Taib
Source: IAES International Journal of Artificial Intelligence (article, 2025-10-01)
Field: Chemistry — Organic Chemistry

Optimizing nonlinear autoregressive with exogenous inputs network architecture for agarwood oil quality assessment &lt;span lang="EN-US"&gt;Agarwood oil is highly valued in perfumes, incense, and traditional medicine. However, the lack of standardized grading methods poses challenges for consistent quality assessment. This study proposes a data-driven classification approach using the nonlinear autoregressive with exogenous inputs (NARX) model, implemented in MATLAB R2020a with the Levenberg-Marquardt (LM) algorithm. The dataset, sourced from the Universiti Malaysia Pahang Al-Sultan Abdullah under the Bio Aromatic Research Centre of Excellence (BARCE) and Forest Research Institute Malaysia (FRIM), comprises chemical compound data used for model training and validation. To optimize model performance, the number of hidden neurons is systematically adjusted. Model evaluation uses performance metrics such as mean squared error (MSE), root mean squared error (RMSE), mean absolute error (MAE), coefficient of determination (R²), epochs, accuracy, and model validation. Results show that the NARX model effectively classifies agarwood oil into four quality grades which is high, medium-high, medium-low, and low. The best performance is achieved with three hidden neurons, offering a balance between accuracy and computational efficiency. This work demonstrates the potential of automated, standardized agarwood oil quality grading. Future research should explore alternative training algorithms and larger datasets to further enhance model robustness and generalizability.&lt;/span&gt; Agarwood ; Mean squared error ; Robustness (evolution) ; Autoregressive model ; MATLAB ; Nonlinear autoregressive exogenous model ; Nonlinear system ; Grading (engineering) Wood and Agarwood Research ; Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food
Authors: Mason Hooten | Meenakshi Dutt
Source: ChemRxiv (preprint, 2025-09-05)
Field: Materials Science — Biomaterials

Self-assembly of Phenylalanine Oligopeptides: Development, Transferability and Performance of Bottom-up Coarse-grained Potentials This study extends a previously reported bottom-up coarse-grained force field targeting the phenylalanine tripeptide. Two new peptide chain lengths are investigated, and only the new degrees of freedom are parameterized, leaving the original force field intact. The transferability and performance of the new force field are analyzed by comparing results from simulations of a single peptide and multiple peptides self-assembling in aqueous solution, with corresponding results obtained using different versions of the Martini force field. The predictions from the new force field are benchmarked against available experimental results. Transferability ; Phenylalanine ; Oligopeptide ; Top-down and bottom-up design ; Chemistry ; Nanotechnology ; Computer science ; Materials science ; Biochemistry ; Amino acid ; Peptide ; Machine learning ; Software engineering Supramolecular Self-Assembly in Materials ; Acoustic Wave Resonator Technologies ; Chemical Synthesis and Analysis
Authors: Asmaa Zaraq | Duncan H. Gregory | Doriano Brogioli | Fabio La Mantia | Thorsten M. Gesing
Source: Journal of Solid State Chemistry (article, 2025-12-13)
Field: Materials Science — Materials Chemistry

Structure–optical–dielectric correlations in ordered double perovskites Sr2(Co Zn )TeO6 (0 ≤ x ≤ 1) The double perovskite series Sr₂(Co₁₋ₓZnₓ)TeO₆ (x = 0, 0.25, 0.50, 0.75, 1) has been synthesized and systematically investigated to establish the correlations between structure, optical response, and dielectric behavior. Powder X-ray diffraction and Rietveld refinement confirm that Sr₂CoTeO₆ crystallizes in the monoclinic P2₁/n structure, Sr₂ZnTeO₆ in I2/m, and the intermediate compositions in I2/m as well. Structural refinements reveal opposite compositional trends in Co/Zn–O and Te–O bond lengths, directly influencing the vibrational dynamics: Raman spectra display progressive blue-shifts of Te–O stretching modes, particularly near 750 cm⁻¹. Optical diffuse reflectance measurements, analyzed via Tauc and derivative absorption spectroscopy fitting, show a systematic widening of the band gap from 3.21 eV (x = 0) to 4.13 eV (x = 1), consistent with the reduction of Co⁺² contributions near the band edge. Dielectric spectroscopy further highlights a strong dependence on composition. While Zn-rich members exhibit insulating behavior with stable permittivity and low loss over 100 Hz–1 MHz, the Co-rich end member Sr₂CoTeO₆ displays an anomalous dispersion with a crossover from Maxwell–Wagner interfacial polarization to dipolar polarization at ∼300 kHz, as confirmed by Cole–Cole analysis (εs ≈ 320, τ ≈ 3.3 μs). This unusually high transition frequency stabilizes the dielectric response over a broad frequency window. Taken together, these results demonstrate clear structure–optical–dielectric correlations across the Sr₂(Co₁₋ₓZnₓ)TeO₆ series. The Co-rich composition combines a high permittivity and frequency stability, underscoring its potential for dielectric capacitor applications, while Zn substitution tunes the material toward wider band gaps and enhanced optical insulation. Dielectric ; Rietveld refinement ; Raman spectroscopy ; Permittivity ; Band gap ; Monoclinic crystal system ; Dielectric loss ; Dipole ; Spectroscopy ; Polarization (electrochemistry) Dielectric properties of ceramics ; Microwave Dielectric Ceramics Synthesis ; Ferroelectric and Piezoelectric Materials
Authors: Raneem Darraj | Mohamed Haroun | Ayat Abbood | Ibrahim Alghoraibi
Source: Asian Journal of Chemistry (article, 2025-10-27)
Field: Materials Science — Biomaterials

AQbD-Driven Method Development for Magnetic Nanoparticle Extraction and HPLC Analysis: A Comprehensive Review The integration of analytical quality by design (AQbD) principles into analytical method development has revolutionized precision, robustness and regulatory compliance in the pharmaceutical and environmental sciences. This review explores the AQbD-driven optimization of magnetic nanoparticle (MNP) extraction coupled with high-performance liquid chromatography (HPLC) for enhanced analyte separation and quantification. The study outlines the systematic application of AQbD, including risk assessment, design of experiments (DoE) and control strategies, to optimize MNP extraction efficiency and chromatographic performance. Key aspects such as critical material attributes (CMAs), critical process parameters (CPPs) and critical quality attributes (CQAs) are identified to ensure method robustness and reproducibility. Furthermore, the article highlights the broad applicability of AQbD-based MNP-HPLC methods in pharmaceutical quality control, environmental monitoring and food safety analysis, especially after the advancement in magnetic nanoparticles application in different fields. Challenges associated with AQbD implementation in nanoparticle-based analytical techniques are also examined in pharmaceutical and environmental applications, alongside emerging trends such as computational modeling, artificial intelligence (AI)-driven optimization which is the most impactful for MNP-HPLC and automated method development. This review presents basic information from the 2008 UpToDate on the use of magnetic nanoparticles, while the application of AQbD in this context is relatively recent, having become widespread primarily after 2020. Quality by Design ; Robustness (evolution) ; Magnetic nanoparticles ; Analyte ; Context (archaeology) ; Process development ; Process (computing) Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications ; Electrochemical Analysis and Applications
Authors: Laura Bonometti | Giuseppe Sansone | Marcos Rivera‐Almazo | Denis Usvyat | Antti J. Karttunen | Lorenzo Maschio
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Toward a thermodynamic stability order of the phosphorus allotropes In this work, we investigate through quantum-mechanical calculations the relative stability of white-γ, white-β, fibrous red, violet, and orthorhombic black phosphorus allotropes, a longstanding yet challenging problem. We performed DFT-D3 calculations with the CRYSTAL code as well as periodic local second-order Møller-Plesset perturbation theory (p-LMP2) calculations. DFT and Spin-Component Scaled p-LMP2 place violet phosphorus as the thermodynamically most stable allotrope both at 0 K and at 298 K, yet within a tiny margin from the black phosphorus. Pure p-LMP2 suggests that black phosphorus is the most stable, although its accuracy may be affected by the narrow band gap in this material. Black phosphorus ; Orthorhombic crystal system ; Phosphorus ; Chemical stability ; Perturbation (astronomy) ; Perturbation theory (quantum mechanics) ; Band gap 2D Materials and Applications ; Heusler alloys: electronic and magnetic properties ; Boron and Carbon Nanomaterials Research
Authors: Angela L. Ackerman
Source: Research Square (preprint, 2025-10-25)
Field: Materials Science — Biomaterials

Assessing the Accuracy of a Generative Model for Creating Novel Spider Silk Proteins Spider silk ; SILK ; Spider ; Sequence (biology) ; Generative model ; Generative grammar ; Variety (cybernetics) Silk-based biomaterials and applications ; Silkworms and Sericulture Research ; Biochemical and Structural Characterization