jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alexander Sánchez-Rodríguez | Richard Dennis Ullrich-Estrella | Carlos Ernesto González Gallardo | Belén Jácome | Gelmar García-Vidal | Reyner Pérez-Campdesuñer
Source: Processes (article, 2025-11-04)
Field: Chemistry — Analytical Chemistry

Deep Learning-Based Digital, Hyperspectral, and Near-Infrared (NIR) Imaging for Process-Level Quality Control in Ecuador’s Agri-Food Industry: An ISO-Aligned Framework Ensuring consistent quality and safety in agri-food processing is a strategic priority for firms seeking compliance with international standards such as ISO 9001 and ISO 22000. Traditional inspection practices in Ecuador’s food industry remain largely destructive, labor-intensive, and subjective, limiting real-time decision-making. This study developed a non-destructive, ISO-aligned framework for process-level quality control by integrating digital (RGB) imaging for surface-level inspection, hyperspectral imaging (HSI) for internal-quality prediction (e.g., moisture, firmness, and freshness), near-infrared spectroscopy (NIRS) for compositional and authenticity analysis, and deep learning (DL) models for automated classification of ripeness, maturity, and defects. Experimental results across four flagship commodities—bananas, cacao, coffee, and shrimp—achieved classification accuracies above 88% and ROC AUC values exceeding 0.90, confirming the robustness of AI-driven, multimodal (RGB–HSI–NIRS) inspection under semi-industrial conveyor conditions. Beyond technological performance, the findings demonstrate that digital inspection reinforces ISO principles of evidence-based decision-making, conformity verification, and traceability, thereby operationalizing the Plan–Do–Check–Act (PDCA) cycle at digital speed. The study contributes theoretically by advancing the conceptualization of Quality 4.0 as a socio-technical transformation that embeds AI-driven sensing and analytics within management standards, and practically by providing a roadmap for Ecuadorian SMEs to strengthen export competitiveness through automated, real-time, and auditable quality assurance. Operationalization ; Quality (philosophy) ; Hyperspectral imaging ; Robustness (evolution) ; Interpretability ; Conformity assessment ; Quality management ; Automation ; Conceptualization ; Control (management) Spectroscopy and Chemometric Analyses ; Food Supply Chain Traceability ; Smart Agriculture and AI
Authors: Yuqi Zhang | Yan Wu | Keqin Wang | Ziqian Zhang | Yucheng Liu | Yangyang Chen | Tao Yin | Xinghe Wang | S. D. Liu
Source: Anesthesiology and Perioperative Science (article, 2025-08-06)
Field: Materials Science — Materials Chemistry

Revolutionizing anesthesia: AI-driven protein structure prediction and its clinical impact Medicine ; Artificial intelligence ; Computer science Machine Learning in Materials Science ; Metabolomics and Mass Spectrometry Studies ; Computational Drug Discovery Methods
Authors: Somin Lee | Hyae Rim Hong | Chung Hee Park | Suhyun Lee
Source: Journal of Applied Polymer Science (article, 2025-08-27)
Field: Materials Science — Surfaces, Coatings and Films

Enhancing Superhydrophobicity of Fabrics via Chemical Vapor Deposition and Thermal Aging ABSTRACT This study proposes a method to improve the low durability and long treatment time associated with thermal aging in superhydrophobic processing for fabric. Superhydrophobicity and durability were evaluated based on treatment sequence and time, using thermal aging and chemical vapor deposition (CVD) separately or together. polyethylene terephthalate (PET) and PA 66 fabrics and films were tested to analyze the effects of materials with chain mobility and surface energy that are difficult to treat with thermal aging alone. Introducing nano roughness and polar functional groups followed by 24 h thermal aging resulted in superhydrophobicity only for PET samples. However, all samples showed superhydrophobicity after 0.5 h of CVD treatment. When thermal aging was applied after CVD treatment for a short time, all samples achieved superhydrophobicity, with improved water repellency compared to CVD treatment after thermal aging. CVD treatment also allowed the PA 66 sample to show superhydrophobicity, unlike thermal aging alone. The PET fabric treated with both methods (0.5 h each) exhibited the highest water repellency and maintained superhydrophobicity even after 20 tape rubs, outperforming other treatment conditions. Materials science ; Polyethylene terephthalate ; Chemical vapor deposition ; Composite material ; Durability ; Contact angle ; Thermal ; Thermal treatment ; Surface energy ; Deposition (geology) ; Accelerated aging ; Polyethylene ; Nanotechnology Surface Modification and Superhydrophobicity ; Advanced Sensor and Energy Harvesting Materials ; Nanomaterials and Printing Technologies
Authors: S. Viji | S. L. | A. Dinesh | K. Radhakrishnan | A. Manikandan | Prabhu Paramasivam | Lalitha Gummidi | V. Mohanavel | Madhappan Santhamoorthy | Govindan Ramachandran | S. Santhoshkumar | Ankush Mehta | N. Subasree
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Fluorescence-based dual detection of chlortetracycline and Pb <sup>2+</sup> using nitrogen/phosphorus co-doped carbon quantum dots A dual-mode fluorescence sensor composed of nitrogen/phosphorus co-doped carbon quantum dots (N/P-CQDs) was synthesized to detect chlortetracycline (CTC) and Pb<sup>2+</sup> ions sequentially and selectively. The N/P-CQDs were synthesized through a green hydrothermal process using pomegranate peel juice as a renewable carbon source. The resulting N/P-CQDs exhibit blue emission with excitation and emission peaks at 400 and 475 nm, respectively, and a mean size of 7.5 nm. Chlortetracycline (CTC) quenches the fluorescence of N/P-CQDs <i>via</i> the inner filter effect (IFE), and then, it is recovered in the presence of Pb<sup>2+</sup> ions, which proves the reversible on-off-on sensing mechanism of this sensor. The emission intensity exhibited a linear response to CTC (0-100 μM and LOD of 30 nM), while Pb<sup>2+</sup> (5-100 μM) successfully restored the signal with an LOD of 18 μM. Furthermore, this sensor has excellent selectivity, stability and reproducibility at the optimized pH, ionic strength, and temperature. Its recovery values were about 92-98% in the real sample analysis of tomato, milk and river water, indicating that the N/P-CQD probe is applicable in the area of environmental and food safety monitoring. Fluorescence ; Carbon quantum dots ; Analytical Chemistry (journal) ; Carbon fibers ; Quantum dot ; Ion ; Hydrothermal circulation ; Reproducibility Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors
Authors: Alicia Plourde | Jacquelyn C. Ogata-Bean | Siavash Vahidi
Source: Journal of Biological Chemistry (article, 2025-03-22)
Field: Chemistry — Spectroscopy

Mapping the structural heterogeneity of Pup ligase PafA using H/D exchange mass spectrometry The Pup-proteasome system (PPS) is a unique bacterial proteolytic pathway found in some bacterial species, including in Mycobacterium tuberculosis, that plays a vital role in maintaining proteome integrity and survival during infection. Pupylation is the process of tagging substrates with Pup for degradation and is catalyzed by PafA, the sole Pup ligase in bacteria. However, how PafA interacts with diverse targets and its oligomeric state remains poorly understood. Although X-ray crystal structures have characterized PafA as a domain-swapped dimer, it is widely regarded as functionally active in its monomeric form. It remains to be established whether PafA dimerizes in solution, and how dimerization influences its function. In this study, we employed hydrogen-deuterium exchange mass spectrometry (HDX-MS) alongside complementary biophysical techniques to explore the oligomeric states and conformational dynamics of PafA. We show that recombinantly-produced PafA exists in a monomeric and a domain-swapped dimeric state in solution. Although nucleotide binding stabilizes PafA<sub>dimer</sub>, it primarily adopts a catalytically inactive conformation. Our HDX-MS highlighted regions throughout the N- and C-terminal domains that facilitate the PafA dimerization process. HDX-MS also revealed nucleotide binding induces global conformational changes on PafA<sub>monomer</sub>, underscoring the structural plasticity of this promiscuous enzyme. Our findings enhance our understanding of the structural and conformational heterogeneity of PafA and demonstrate how nucleotide binding and dimerization may influence its function. Chemistry ; Mass spectrometry ; DNA ligase ; Chromatography ; Biochemistry ; Enzyme Mass Spectrometry Techniques and Applications ; Enzyme Structure and Function ; Biochemical and Molecular Research
Authors: Utsa Chattopadhyay | Florian Carstens | Morten Steinecke | Tarik Kellermann | Andreas Wienke | Ingmar Hartl | Nihat Ay | Christoph M. Heyl | Henrik Tünnermann
Source: Journal of Physics Photonics (article, 2025-11-04)
Field: Materials Science — Surfaces, Coatings and Films

Efficient optical coating design using an autoencoder-based neural network model Abstract Optical thin-film coatings are integral to modern photonics and in particular to ultrafast lasers, providing precise control of dispersion and reflectivity, thus enabling tailored pulse shaping. Designing these coatings represents an inverse problem, requiring the mapping of desired optical properties to physical designs, a task that poses major challenges for traditional heuristic methods, which often rely on time-consuming, expert-guided iteration and can be constrained by the choice of an initial starting point. Here, we present an artificial intelligence (AI) framework for optical thin-film coating design that accelerates the design process, achieving excellent performance characteristics without expert intervention. We discuss our AI approach and demonstrate the capabilities of our algorithm by designing a complex broadband high-reflectivity mirror with state-of-the-art performance characteristics including a <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:mo>−</mml:mo> <mml:mn>200</mml:mn> <mml:mstyle scriptlevel="0"/> <mml:msup> <mml:mtext>fs</mml:mtext> <mml:mn>2</mml:mn> </mml:msup> </mml:mrow> </mml:math> group delay dispersion covering a spectral range of 940 nm to 1120 nm. Ultrashort pulse ; Artificial neural network ; Dispersion (optics) ; Photonics ; Broadband ; Optical coating ; Coating Optical Coatings and Gratings ; Neural Networks and Reservoir Computing ; Laser Material Processing Techniques
Authors: Xue Li | James G. McHugh | Vladimir I. Fal’ko
Source: ArXiv.org (preprint, 2025-01-14)
Field: Materials Science — Materials Chemistry

Ferroelectric Properties of van der Waals Chalcogenides: DFT perspective Layered materials with non-centrosymmetric stacking order are attracting increasing interest due to the presence of ferroelectric polarization, which is dictated by weak interlayer hybridization of atomic orbitals. Here, we use density functional theory modelling to systematically build a library of van der Waals chalcogenides that exhibit substantial ferroelectric polarization. For the most promising materials, we also analyse the pressure dependence of the ferroelectric effect and charge accumulation of photo-induced electrons and holes at surfaces and internal twin boundaries in thin films of such materials. van der Waals force ; Ferroelectricity ; Perspective (graphical) ; Materials science ; Condensed matter physics ; Physics ; Quantum mechanics ; Computer science ; Optoelectronics ; Dielectric ; Molecule ; Artificial intelligence 2D Materials and Applications ; Inorganic Chemistry and Materials ; Solid-state spectroscopy and crystallography
Authors: Tabea Lenz | Marcus Layh | Marian Hebenbrock
Source: Zeitschrift für Kristallographie - Crystalline Materials (article, 2025-02-25)
Field: Chemistry — Physical and Theoretical Chemistry

One trityl, two trityl, three trityl groups – Structural differences of differently substituted triethanolamines Abstract Trityl-protected triethanolamines were synthesized and their structures evaluated with regard to the planarization of the central nitrogen atom. Although the steric influence of the side groups was found to affect the geometry around the nitrogen atom, this influence was only minor. In addition to the intramolecular interactions, the intermolecular interactions in these crystals were identified on the basis of the solid state structures. These are dominated by short H⋯H contacts and C–H···π interactions. Overall, this study demonstrates the individual influence of distant sterically demanding groups on geometrical parameters and contributes to the understanding of these influences. Chemistry Crystallography and molecular interactions ; Crystal structures of chemical compounds ; Structural and Chemical Analysis of Organic and Inorganic Compounds
Authors: Di Wu | Zhongli Ye | Hui Liang | Qian Gu | Guohua Cai | Yan Lin | Yi‐Ling Chen | Zechun Liu | Wei Xie | Di Wang | Qiaoling Li
Source: Biotechnology for Biofuels and Bioproducts (article, 2025-10-08)
Field: Chemistry — Analytical Chemistry

From leaf to blend: CNN-enhanced multi-source feature fusion enables threshold-driven style control in digital tobacco formulation Building on these insights, a probabilistic style modulation strategy was proposed and validated through case applications, transforming theoretical discoveries into actionable design strategies. This innovation establishes region ratio constraints based on threshold-defined boundaries, creating a data-driven framework that systematically achieves target formulation style through the threshold's predictive capacity. This framework advances tobacco engineering from empirical practices to predictive digital transformation, providing a template for agricultural product manufacturing systems facing similar formulation challenges. Probabilistic logic ; Product (mathematics) ; Feature (linguistics) ; Tobacco product ; Style (visual arts) ; Control (management) ; Sensor fusion ; Fusion Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Advanced Chemical Sensor Technologies
Authors: Sander Hummerich | Tristan Bereau | Ullrich Köthe
Source: ArXiv.org (preprint, 2025-11-03)
Field: Materials Science — Materials Chemistry

Split-Flows: Measure Transport and Information Loss Across Molecular Resolutions By reducing resolution, coarse-grained models greatly accelerate molecular simulations, unlocking access to long-timescale phenomena, though at the expense of microscopic information. Recovering this fine-grained detail is essential for tasks that depend on atomistic accuracy, making backmapping a central challenge in molecular modeling. We introduce split-flows, a novel flow-based approach that reinterprets backmapping as a continuous-time measure transport across resolutions. Unlike existing generative strategies, split-flows establish a direct probabilistic link between resolutions, enabling expressive conditional sampling of atomistic structures and -- for the first time -- a tractable route to computing mapping entropies, an information-theoretic measure of the irreducible detail lost in coarse-graining. We demonstrate these capabilities on diverse molecular systems, including chignolin, a lipid bilayer, and alanine dipeptide, highlighting split-flows as a principled framework for accurate backmapping and systematic evaluation of coarse-grained models. Measure (data warehouse) ; Probabilistic logic ; Generative grammar ; Scale (ratio) ; Sampling (signal processing) ; Uncertainty quantification ; Generative model ; Statistical model Block Copolymer Self-Assembly ; Protein Structure and Dynamics ; Lipid Membrane Structure and Behavior
Authors: Pu Liu | Li Wei | Ruifeng Tan | Zhongbin Liu | Bin Zhang
Source: Scientific Reports (article, 2025-06-05)
Field: Chemistry — Analytical Chemistry

Investigation of pyrolysis behavior shale gas oil-based drilling cuttings kinetics and product characteristics Oil-based drill cuttings (OBDC) are a typical hazardous waste generated during the development of shale gas fields, and pyrolysis can recover harmful components for resource recycling. This study evaluates the pyrolysis behavior through the study of pyrolysis kinetics and analyzes the impact of pyrolysis temperature on the yield of gaseous products, the quality of liquid products, and the migration of heavy metals in the solid phase. The results indicate that the pyrolysis of OBDC is divided into three stages, with the activation energy increasing as the reaction progresses. Moreover, the temperature at which the maximum weight loss rate occurs under high heating rates is higher. The four typical methods selected (FM, OFW, KAS, and Starink) all provide excellent fits to the weight loss curves. The pyrolysis temperature significantly affects the distribution of products; as the temperature rises, the total gas yield increases to varying degrees, the liquid phase undergoes degradation, resulting in the formation of new complex substances, and the solid phase content gradually increases. Additionally, after thermal treatment at corresponding times, the content of coke and the recovery rate of mineral oil in OBDC change differently. The heavy metals Pb, Zn, Mn, and Cr in the coke show the same trend in content and residual rate after pyrolysis treatment, with Cr, Cu, and Zn being enriched and fixed in the coke, indicating that pyrolysis has a certain effect on the stabilization of heavy metals in oil-based drill cuttings. This information on the solid products generated from the pyrolysis of industrial OBDC alerts future researchers to pay attention to the final disposal of the entire technical output. Oil shale ; Pyrolysis ; Petroleum engineering ; Cutting ; Kinetics ; Shale gas ; Drilling ; Fossil fuel ; Product (mathematics) ; Geology ; Chemistry ; Chemical engineering ; Pulp and paper industry ; Materials science ; Engineering ; Biology ; Organic chemistry ; Botany ; Mathematics ; Metallurgy ; Paleontology ; Physics Petroleum Processing and Analysis ; Thermochemical Biomass Conversion Processes ; Atmospheric and Environmental Gas Dynamics
Authors: Guru Prakash Neupane | Rahul K. Salaria
Source: Discover Sensors (article, 2025-11-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis of colloidal gold nano-structural systems for plasmonic glucose sensing Abstract The utilization of localized surface plasmon resonance (LSPR) behavior of metallic nanostructures (NSs) can be very important for the advancement of bio sensing technology. The change in the local dielectric environment of these NSs arises via binding with bio/chemical analytes that usually influences the modification in their UV-Visible (UV-Vis.) light extinction spectra. Such modification in UV-Vis. spectra as a function of concentration of bio/chemical analytes can lead to the development of bio/chemical sensors. In such a context, this work investigates the potential of colloidal gold (Au) nanorods (NRs) and nanoflowers (NFs) for glucose sensing with monitoring the change in their extinction spectra as a function of glucose concentrations. Glucose sensing is very crucial for people with diabetes or those at high risk of it. Our study shows that both Au NRs and NFs can be effective for glucose sensing in the range of 1 ~ 10 mM, satisfying the capability of diagnosis of diabetics. Furthermore, this study briefly analyzes the potential Au NRs and NFs arrays to derive surface-enhanced Raman spectroscopy (SERS) signals for selected functional molecules, 4-mecraptobenzoic acid (4-MBA) and 4-mercaptophenylboronic acid (4-MPBA). As these molecules have previously demonstrated effectiveness for SERS based pH value and glucose sensing, this study may provide a fundamental basis for the future development of SERS based glucose and pH sensors, which are essential in modern healthcare. Nanorod ; Plasmon ; Colloidal gold ; Surface plasmon resonance ; Biosensor ; Analyte ; Raman spectroscopy ; Surface-enhanced Raman spectroscopy ; Colloid Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Melamine detection and toxicity
Authors: Jayshree Rathore | Rajesh Kumar Pareek
Source: Indian Journal of Science and Technology (article, 2025-05-11)
Field: Materials Science — Polymers and Plastics

Fabrication of Photogalvanic Cell Composed with Natural and Synthetic Dyes for the Generation and Storage of Solar Power Objective: To develop PG cells with improved electrical output for solar energy conversion and storage. Methods: The current generation was carried out in an H-shaped PG cell system using various solutions of ascorbic acid, aniline blue, curcumin and sodium lauryl sulphate. The following parameters have been measured at light intensity of 10.4 mWcm-2: photopotential, photocurrent, Power at power point, fill factor, conversion efficiency, and cell performance (t1/2) on the order of 802.0 mV, 920 μA, 164.70 µW, 0.1825, 1.59%, and 140 minutes, respectively. The cell's current–voltage characteristic was examined. Speculative mechanism for the photocurrent's generation has been put forth. Findings: Better current observations for cell performance have been noted. Numerous factors, including the concentration of photosensitizers, reductant, and micelles, as well as changes in pH, light intensity and diffusion length were shown to have an impact. Novelty: The combination of natural dye curcumin with synthetic Dye aniline blue in PG cell improves the photoelectrical parameter of cell by providing a wider absorption spectrum. Facts regarding the performance and stability of the PG cell can be found in the present study. Keywords: Curcumin, Aniline blue, Sodium Lauryl Sulphate, Ascorbic acid, Photogalvanic effect Fabrication ; Solar cell ; Materials science ; Optoelectronics ; Electricity generation ; Power (physics) ; Physics ; Thermodynamics Conducting polymers and applications