jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Diogo Vilar da Fonsêca | Juliana Sousa Rocha | Hugo Natan de Sá Novaes Pereira | Lucas Vinicius Novaes dos Santos | Melquisedec Abiaré Dantas de Santana | Alan Ferreira Alves | Adiel H. O. Pontes | Joana Gomes | Cícero Francisco Bezerra Felipe | Pablo Rayff da Silva | Damião Pergentino de Sousa | Marcus Tullius Scotti | Luciana Scotti
Source: Preprints.org (preprint, 2025-02-17)
Field: Chemistry — Organic Chemistry

4-Hydroxycoumarin Exhibits Antinociceptive and Anti-Inflammatory Effects Through Cytokine Modulation: An Integrated In Silico and In Vivo Study Chronic pain significantly impacts quality of life and is often accompanied by inflammation, a natural bodily response that can become harmful when excessive. The orofacial region is commonly affected, making effective treatment crucial. However, current drugs often cause undesirable side effects, highlighting the need for new pharmacological alternatives. 4-hydroxycoumarin (4-HC), a natural compound, has shown promising antinociceptive and anti-inflammatory effects, but studies confirming its specific properties are limited. In silico analyses suggest that 4-HC exhibits favorable pharmacokinetic characteristics, not interacting with P-glycoprotein and successfully crossing the blood-brain barrier. Molecular docking studies indicate that its effects may be mediated through NMDAR or by inhibiting iNOS. Our study assessed the antinociceptive and anti-inflammatory effects of 4-HC in animal models at doses of 25, 50, and 75 mg/kg. 4-HC significantly reduced abdominal contortions induced by acetic acid and decreased nociceptive rubbing in orofacial pain models induced by formalin, glutamate, and capsaicin. Interactions with opioid receptors were not observed, suggesting that 4-HC&amp;rsquo;s antinociceptive effect does not involve this pathway. Additionally, 4-HC reduced paw edema induced by carrageenan and significantly decreased leukocyte migration and TNF-&amp;alpha; levels. These findings highlight the therapeutic potential of 4-HC and warrant further investigation into its mechanisms. In vivo ; In silico ; Cytokine ; Modulation (music) ; Pharmacology ; Chemistry ; Nociception ; 4-Hydroxycoumarin ; Medicine ; Receptor ; Immunology ; Biology ; Biochemistry ; Biotechnology ; Physics Synthesis and biological activity
Authors: Deepak Kadam | Vinayak Pawar | Bhagyashree Ramdas Dhambore | Tejashree Sudam Zoman | Ashvini Sopan Nagare | Madake Sunil Tulsiram | Akash Raosaheb Misal | K. Suresh Babu
Source: International Journal of Environmental Sciences (article, 2025-09-10)
Field: Chemistry — Organic Chemistry

Synthesis And Characterization Of Novel Of 1, 3, 4-Thiadiazole Derivatives As Potential Α-Amylase Inhibitor Background: 1,3,4-Thiadiazole derivatives have garnered interest due to their wide range of pharmacological activities, including potential as α-amylase inhibitors for managing diabetes. This study aimed to synthesize novel 1,3,4-thiadiazole derivatives, evaluate their in-vitro α-amylase inhibitory activity, and analyze their pharmacokinetic and drug-likeness properties. Methods: The derivatives were synthesized via a multi-step process involving the reaction of thiosemicarbazide with various substituted anilines and formaldehyde, followed by condensation with 4H-chromen-3-carbaldehyde. The synthesized compounds were characterized by FTIR, ¹H NMR, and melting point analysis. Molecular docking studies were performed to assess binding affinity with α-amylase, while in-vitro α-amylase inhibitory activity was evaluated using various concentrations (10-100 µg/mL). Pharmacokinetic properties and in-silico toxicity were analyzed for drug-likeness assessment. Results: All synthesized compounds showed moderate to high yields (67-93%) and were confirmed by spectral data. Molecular docking indicated that compound A8 had the strongest binding affinity with a docking score of -9.5 kcal/mol. In-vitro α-amylase inhibition studies revealed that A8 exhibited the highest inhibitory activity with an IC50 value of 44.67 µg/mL, surpassing the standard Acarbose (IC50: 60.51 µg/mL). Most compounds displayed favorable pharmacokinetic properties, including high gastrointestinal absorption and minimal blood-brain barrier permeation. Conclusion: The novel 1,3,4-thiadiazole derivatives, particularly A8, demonstrated significant potential as α-amylase inhibitors, showing strong binding affinity, effective enzyme inhibition, and promising pharmacokinetic profiles. These findings suggest that A8 could serve as a lead compound for further development in diabetes treatment. Acarbose ; Pharmacokinetics ; IC50 ; Docking (animal) ; Lead compound ; Molecular model ; Enzyme ; In vitro Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Computational Drug Discovery Methods
Authors: Edgar White Buenger | András Bödi | Maxi A. Burgos-Paci | P. Mayer
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Monoterpene flash pyrolysis reveals weakly coupled mechanistic domains and fleeting biradical intermediates The monoterpenes α-pinene, β-pinene, and limonene were in-vacuum flash pyrolyzed at 950 °C in a microreactor and the pyrolysis products were ionized and detected using vacuum ultraviolet synchrotron radiation and double imaging photoelectron photoion coincidence spectroscopy. Photoion mass-selected threshold photoelectron spectra identify the major pyrolysis products, including isoprene and cyclopentadiene (limonene and β-pinene), methylbenzenes (α-pinene), and the propargyl (β-pinene) and methyl radicals (α-pinene). Based on band intensities and photoionization cross sections, semi-quantitative product abundances were obtained. Non-negative matrix factorization shows that the pyrolysis mechanisms of α-pinene and limonene are distinct and that of β-pinene is strongly coupled to that of limonene at this temperature. This is rationalized by potential energy surface calculations that account for the main fragmentation paths. Monoterpene interconversion and limonene fragmentation to isoprene take place on the closed-shell singlet surface, while ring-opening reactions involve open-shell singlet transition states. Biradicals with quasi-degenerate triplet and singlet states, the assumed central intermediates in monoterpene decomposition, are high in energy. Although they may drive racemization and hydrogen randomization, they are not the crucial nodes previously proposed in the literature. Monoterpene ; Isoprene ; Pyrolysis ; Flash vacuum pyrolysis ; Cyclopentadiene ; Singlet state ; Fragmentation (computing) ; Photoionization Free Radicals and Antioxidants ; Computational Drug Discovery Methods ; Plant biochemistry and biosynthesis
Authors: P. Maestro | Pablo E. Romero | José Miguel Ramírez‐Sanz | Andrés Bustillo
Source: Journal of Intelligent Manufacturing (article, 2025-10-31)
Field: Materials Science — Materials Chemistry

Semi-supervised techniques to address the scarcity of experimental data: a case study of single point incremental forming Abstract A lack of experimental data can be especially critical in new manufacturing processes. Although experimental datasets for industrial processes are reported in various research works, their lack of homogeneity complicates any fitting with conventional numerical models. Artificial Intelligence (AI) models can be an optimal alternative to extract useful information from those unconnected datasets, while generating models that can help explain the hidden patterns within datasets and interpret the predictions of the model for final users. Moreover, an AI algorithm that could be trained with limited labeled datasets would be in high demand, as it could effectively lower implementation costs. Semi-Supervised Learning (SSL) techniques might therefore be a promising solution to respond to industrial demand for the analysis of manufacturing processes. In this research, the use of SSL techniques is proposed in a case study of surface quality prediction in single point incremental forming, a promising new manufacturing technique. Datasets were extracted from the existing bibliography to generate a 234-instance dataset with 4 different industrial specifications of roughness. The best results were obtained using a semi-supervised Co-Training algorithm. Semi-supervised methods systematically improved the results obtained with the reference supervised methods, although statistical significance has not been mainly achieved due to the limited dataset size. The results obtained with the unbalanced dataset were very promising for its industrial implementation with an extended training dataset optimized for the range of process conditions of each end-user. Process (computing) ; Range (aeronautics) ; Industrial production ; Scarcity ; Single point ; Homogeneity (statistics) ; Production (economics) Machine Learning in Materials Science ; Metal Forming Simulation Techniques ; Metallurgy and Material Forming
Authors: Luca Maria Del Bono | Federico Ricci‐Tersenghi | Francesco Zamponi
Source: ArXiv.org (preprint, 2025-10-22)
Field: Materials Science — Materials Chemistry

Demonstrating Real Advantage of Machine-Learning-Enhanced Monte Carlo for Combinatorial Optimization Combinatorial optimization problems are central to both practical applications and the development of optimization methods. While classical and quantum algorithms have been refined over decades, machine learning-assisted approaches are comparatively recent and have not yet consistently outperformed simple, state-of-the-art classical methods. Here, we focus on a class of Quadratic Unconstrained Binary Optimization (QUBO) problems, specifically the challenge of finding minimum energy configurations in three-dimensional Ising spin glasses. We use a Global Annealing Monte Carlo algorithm that integrates standard local moves with global moves proposed via machine learning. We show that local moves play a crucial role in achieving optimal performance. Benchmarking against Simulated Annealing and Population Annealing, we demonstrate that Global Annealing not only surpasses the performance of Simulated Annealing but also exhibits greater robustness than Population Annealing, maintaining effectiveness across problem hardness and system size without hyperparameter tuning. These results provide, to our knowledge, the first clear and robust evidence that a machine learning-assisted optimization method can exceed the capabilities of classical state-of-the-art techniques in a combinatorial optimization setting. Quadratic unconstrained binary optimization ; Quantum annealing ; Global optimization ; Simulated annealing ; Combinatorial optimization ; Monte Carlo method ; Population ; Optimization problem ; Robustness (evolution) Machine Learning in Materials Science ; Quantum Computing Algorithms and Architecture ; Quantum many-body systems
Authors: R. Bharanidharan | V. J. Vijayalakshmi | R. V. Maheswari
Source: Discover Applied Sciences (article, 2025-08-10)
Field: Materials Science — Materials Chemistry

A hybrid approach for investigation of electrical characteristics for rod to point electrode in gas insulators Abstract Designing and conducting experiments to simulate real-world conditions with varying gas insulators and electrode geometries can be intricate. Ensuring repeatability and accuracy across experiments poses a challenge due to the inherent complexity of electrical phenomena in gas insulators. This manuscript proposes an investigation of electrical characteristics for rod to point within gas insulators. The proposed approach combines the Mother Optimization Algorithm (MOA) and Circular Dilated Convolutional Neural Network (CDCNN), Hence it is named as MOA-CDCNN technique. The major objective of the paper is to investigate the electrical characteristics of rods and govern breakdown voltage, electric field distribution, and discharge patterns in gas-insulated systems. The MOA is used to optimize the gas insulation system. The CDCNN method is utilized to predict the insulator parameters. The performance of the proposed method is put into practice on the MATLAB platform and contrasted with methods that are currently in use. Particle swarm optimization (PSO), heap-based optimizer (HBO), and wild horse optimizer (WHO) all yield inferior results compared to the proposed strategy. From the result, it is concluded that the proposed method shows a maximum electric field of 6.8 kV/mm compared with other existing methods. Insulator (electricity) ; Particle swarm optimization ; Voltage ; Electric field ; Computer science ; Electrode ; Transformer ; Materials science ; Algorithm ; Mechanical engineering ; Electronic engineering ; Engineering ; Electrical engineering ; Physics High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Advanced Battery Technologies Research
Authors: Jawad Alzeer
Source: JURNAL PIJAR MIPA (article, 2025-06-26)
Field: Chemistry — Physical and Theoretical Chemistry

Rethinking Reactivity: How Structure, Energy, and Entropy Drive Chemical Transformations This work introduces a new way to understand chemical and biological reactivity by connecting molecular structure directly to potential energy and entropy. Moving beyond traditional views, where potential energy is merely “stored energy” and entropy a measure of “disorder”, this structural-thermodynamic framework defines both properties through the lens of constitution, configuration, and conformation. By analyzing diverse mechanisms, including nucleophilic substitutions, eliminations, and cycloadditions, the study shows how structure drives energy storage and release, as well as entropic expansion. The framework highlights how organization increases potential energy while dissociation and flexibility enhance entropy. This structural view not only clarifies the thermodynamic basis of reaction pathways but also offers a predictive model for molecular design in drug development, catalysis, and computational chemistry. By linking structure to thermodynamic behavior, the approach helps students and researchers move from memorization to mechanistic reasoning, providing a unified tool to interpret and anticipate chemical transformations. Reactivity (psychology) ; Entropy (arrow of time) ; Physics ; Thermodynamics ; Medicine History and advancements in chemistry ; Origins and Evolution of Life ; Chemistry and Chemical Engineering
Authors: Maria Dans | Concepcion Mae Toquero | Liane Regulacio Alampah
Source: International Journal of Clinical Inventions and Medical Sciences (IJCIMS) (article, 2025-09-28)
Field: Materials Science — Biomaterials

Nanotechnology-Based Drug Delivery Systems for Targeted Cancer Therapy Nanotechnology has emerged as a transformative approach in cancer therapy by enabling precise, targeted, and controlled delivery of therapeutic agents. This systematic review aims to evaluate the clinical advances of nanotechnology-based drug delivery systems in oncology, focusing on their efficacy, safety, and translational potential. Using PRISMA guidelines, relevant studies from 2015 to 2025 were analyzed, including randomized clinical trials, cohort studies, and systematic reviews. Findings demonstrate that nanoparticle formulations—such as liposomes, polymeric nanoparticles, dendrimers, and gold nanoparticles—significantly enhance bioavailability and tumor-specific accumulation while minimizing off-target toxicity. For example, liposomal doxorubicin and albumin-bound paclitaxel have shown improved survival outcomes and reduced cardiotoxicity compared to conventional chemotherapy. Recent advances in stimuli-responsive and ligand-functionalized nanoparticles have further increased precision in drug release, resulting in better therapeutic indices in breast, lung, and prostate cancers. Despite these achievements, challenges remain in large-scale production, cost efficiency, and long-term biocompatibility. Regulatory hurdles and variability in patient-specific responses also limit broader adoption in clinical practice. Overall, nanotechnology-based drug delivery systems represent a paradigm shift in targeted cancer therapy, offering enhanced treatment precision, improved patient quality of life, and potential integration with immunotherapy and gene therapy approaches. Future clinical research should prioritize personalized nanomedicine, long-term safety monitoring, and scalable production to maximize clinical translation. Cardiotoxicity ; Clinical trial ; Drug delivery ; Drug ; Prostate cancer ; Targeted drug delivery ; Cancer ; Targeted therapy Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoplatforms for cancer theranostics
Authors: Yinghao Xiao
Source: Advances in Engineering Technology Research (article, 2025-11-20)
Field: Materials Science — Materials Chemistry

Design and Development of Nitride Ferroelectric Memory Devices To address the inherent “memory wall” bottleneck of the von Neumann computing architecture and meet the growing demand for high-energy-efficiency non-volatile storage, ferroelectric memory technology is regaining widespread attention from both academia and industry. However, traditional perovskite-based ferroelectric materials, such as lead zirconate titanate (PZT), face inherent limitations in CMOS process compatibility and environmental regulations, making seamless integration with advanced logic processes challenging. In recent years, perovskite-structured nitride ferroelectric materials, exemplified by aluminum scandium nitride (AlScN), have emerged as a leading alternative solution. Their lead-free nature, excellent thermal stability, and potential compatibility with back-end-of-line (BEOL) processes offer critical opportunities for developing next-generation memory, neuromorphic computing, and electronics for extreme environments. This paper aims to systematically review the research background and core advantages of nitride ferroelectric materials relative to traditional materials. It discusses key challenges in material preparation and device integration, elucidates the correlation mechanisms between microstructure and macroscopic properties, and introduces representative device architectures and application prospects based on this material system. Finally, it presents outlooks on material engineering, interfaces and reliability, device architecture innovation, and heterogeneous integration with emerging semiconductors. Ferroelectricity ; Nitride ; Neuromorphic engineering ; Non-volatile memory ; Compatibility (geochemistry) ; Bottleneck Ferroelectric and Piezoelectric Materials ; Ferroelectric and Negative Capacitance Devices ; Advanced Sensor and Energy Harvesting Materials
Authors: P Arumugam | Tanmay Agarwal | Saheb Ali | Shiva Shankar Gummaluri | Ramanarayana Boyapati
Source: BULLETIN OF STOMATOLOGY AND MAXILLOFACIAL SURGERY (article, 2025-05-13)
Field: Materials Science — Materials Chemistry

EVALUATION OF ANTIBACTERIAL, ANTIOXIDANT, AND CYTOTOXIC PROPERTIES OF GREEN SYNTHESISED ZINC OXIDE NANOPARTICLES FROM SANTALUM ALBUM: AN IN VITRO STUD Background: Periodontal disease is a prevalent condition that requires effective treatments to manage inflammation and bacterial infections. Traditional therapies face challenges such as antibiotic resistance and limited efficacy. Green synthesised nanoparticles (NPs), particularly Zinc oxide nanoparticles (ZnO NPs), offer a promising alternative due to their unique biological activities. This study aims to green-synthesize ZnO NPs using Santalum album (S. album) leaf extract and evaluate their antibacterial, antioxidant, and cytotoxic properties, for application in the management of severe forms of periodontal disease Materials and Methods: ZnO NPs were synthesized by mixing S. album leaf extract with Zinc acetate solution, followed by heating and centrifugation. The antibacterial activity was assessed using the Kirby-Bauer disk diffusion method against Staphylococcus aureus (S. aureus), Streptococcus mutans (S. mutans), Escherichia coli (E. coli), and Klebsiella pneumoniae (K. pneumoniae). Antioxidant activity was evaluated using DPPH and H₂O₂ scavenging assays. Cytotoxicity was determined through the zebrafish embryo model. Results: The sZnO NPs demonstrated significant antimicrobial activity against S. aureus, S. mutans, E. coli, and K. pneumoniae with the highest activity against S. mutans. Their antioxidant activity was comparable to Vitamin C and Vitamin E, suggesting potential for further exploration. Zebrafish embryos treated with sZnO NPs showed proper development and comparable mortality rates with the control, indicating biocompatibility. Conclusion: The green synthesised sZnO NPs have shown good antibacterial and antioxidant properties with low cytotoxic activity, allowing their further exploration for clinical application in the form of local targeted drug delivery agents for the treatment of severe forms of periodontal disease. Santalum album ; In vitro ; Zinc ; Nanoparticle ; Antioxidant ; Antibacterial activity ; Cytotoxic T cell ; Chemistry ; Traditional medicine ; Nanotechnology ; Materials science ; Biology ; Botany ; Biochemistry ; Medicine ; Bacteria ; Organic chemistry Nanoparticles: synthesis and applications ; Moringa oleifera research and applications ; Medicinal Plants and Neuroprotection
Authors: Ľubomíra DROZDOVÁ | Filip Krupa | Pavel Kedroň | Petra Drímalová | Vilém Planka | Mário Machů | Lukáš Prokop
Source: Research Square (preprint, 2025-10-31)
Field: Materials Science — Materials Chemistry

Impact of Thermal Management on Hydrogen Absorption and Desorption Kinetics in AB2 Metal Hydride Systems Hydride ; Desorption ; Gravimetric analysis ; Hydrogen storage ; Thermal desorption ; Hydrogen ; Absorption (acoustics) ; Metal Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Hybrid Renewable Energy Systems
Authors: Jiewei Zheng | Dongxin Xu | Qi Wu | Chi Zhang | Y. Y. Lin | Maohui Yuan | Yi Qu
Source: Coatings (article, 2025-08-13)
Field: Chemistry — Spectroscopy

Research Progress of Single-Mode Quantum Cascade Lasers Quantum cascade lasers (QCLs) are important laser sources in the mid-infrared band. Among them, single-mode quantum cascade lasers show significant advantages in key performance such as output wavelength stability and narrow linewidth. These lasers have broad application prospects in fields such as gas detection, component analysis, and medical diagnosis. Single-mode quantum cascade lasers are mainly achieved through distributed feedback (DFB) gratings and distributed Bragg reflector (DBR) gratings. This paper presents the basic principles of quantum cascade lasers and summarizes the research progress of distributed feedback quantum cascade lasers and distributed Bragg reflector quantum cascade lasers in recent years, respectively. Finally, an in-depth discussion and outlook on the development direction and research trends of single-mode quantum cascade lasers are presented. Cascade ; Laser ; Quantum ; Mode (computer interface) ; Physics ; Quantum cascade laser ; Optoelectronics ; Optics ; Computer science ; Quantum mechanics ; Engineering Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate ; Laser Design and Applications