jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Euna Oh | Hyerin Shin | Sumin Han | Soo Jee | Yong Soon Shin | Jingbo Pi | Y.-K. Kim | Dae‐Hong Ko | Kyu Hyoung Lee | Hyo‐Jick Choi
Source: Scientific Reports (article, 2025-01-31)
Field: Chemistry — Organic Chemistry

Enhanced biocidal efficacy of alcohol based disinfectants with salt additives Surfaces contaminated with pathogens pose a significant risk of disease transmission and infection. Alcohol-based disinfectants are widely utilized to decontaminate high-touch areas across various settings. However, their limited antimicrobial activity and the emergence of alcohol-tolerant strains necessitate the development of highly efficient disinfectant formulations. In this work we test the broad-spectrum antimicrobial activities of the salt-incorporated alcohol solution disinfectant against enveloped and non-enveloped viruses, spore-forming and non-spore-forming bacteria, and mold and yeast fungi. Specifically, the disinfection capability of the isopropanol (IPA) and ethanol (EtOH) solutions containing NaCl salts was evaluated by measuring (1) antibacterial activity against Gram-positive bacteria (methicillin-resistant Staphylococcus aureus), Gram-negative bacteria (Pseudomonas aeruginosa, Escherichia coli), and an alcohol-tolerant strain of E. coli; (2) sporicidal activity against Clostridioides difficile; (3) the antiviral activity against enveloped A/PR8/34 H1N1 influenza virus and non-enveloped adenovirus VR-5; and (4) the antifungal efficacy against Aspergillus niger and Cryptococcus neoformans from the time-dependent viability assays. Additionally, the biocidal activity of the disinfectant formulation was tested by spraying it on the biocontaminated surfaces, including plastics, stainless steel, and glass. Overall, the inclusion of salt in alcohol solutions significantly enhanced their disinfection activities, positioning these solutions as promising candidates for long-term disinfection and maintenance of hygienic environments. This method, which employs mild salt instead of toxic materials, offers a simpler, more cost-effective, and safer alternative to conventional alcohol-based disinfectants. This research is expected to significantly impact on disease prevention and contribute greatly to public health and safety. Disinfectant ; Microbiology ; Antimicrobial ; Candida albicans ; Bacteria ; Staphylococcus aureus ; Pseudomonas aeruginosa ; Chemistry ; Aspergillus fumigatus ; Biology ; Organic chemistry Antimicrobial agents and applications ; Infection Control in Healthcare ; Medical Device Sterilization and Disinfection
Authors: Shaoqi Li | Wangzhe Zhou | Yiyi Li | Zhechun Lu | Fen Zhao | Xin He | Xinpeng Jiang | Te Du | Zhaojian Zhang | Yuehua Deng | Shengru Zhou | Hengchang Nong | Yang Yu | Zhenfu Zhang | Yunxin Han | Sha Huang | Jiagui Wu | Huan Chen | Junbo Yang
Source: Nanophotonics (article, 2025-01-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Collision of high‐resolution wide FOV metalens cameras and vision tasks Metalenses, with their compact form factor and unique optical capabilities, hold tremendous potential for advancing computer vision applications. In this work, we propose a high-resolution, large field-of-view (FOV) metalens intelligent recognition system, combining the latest YOLO framework, aimed at supporting a range of vision tasks. Specifically, we demonstrate its effectiveness in scanning, pose recognition, and object classification. The metalens we designed to achieve a 100° FOV while operating near the diffraction limit, as confirmed by experimental results. Moreover, the metalenses weigh only 0.1 g and occupy a compact volume of 0.04 cm<sup>3</sup>, effectively addressing the bulkiness of conventional lenses and overcoming the limitations of traditional metalens in spatial frequency transmission. This work highlights the transformative potential of metalenses in the field of computer vision, The integration of metalenses with computer vision opens exciting possibilities for next-generation imaging systems, offering both enhanced functionality and unprecedented miniaturization. Miniaturization ; Computer science ; Field of view ; Artificial intelligence ; Computer vision ; Limit (mathematics) ; Projector ; Transformative learning ; Optics ; Physics ; Materials science ; Nanotechnology Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Optical Wireless Communication Technologies
Authors: Nikola Đorđević | Clemens Dierks | Essi Hantikainen | Vadim Farztdinov | Fatma Amari | Vinicius Verri Hernandes | Alessandro De Grandi | Francisco S. Domingues | Orr Shomroni | Kathrin Textoris‐Taube | Vivien Bahr | Holger Schmid | Ilja Demuth | Florian Kurth | Michael Mülleder | Peter P. Pramstaller | Johannes Rainer | Markus Ralser
Source: Communications Medicine (article, 2025-04-22)
Field: Chemistry — Spectroscopy

Extensive modulation of the circulating blood proteome by hormonal contraceptive use across two population studies HCU is the dominant factor reshaping the high-abundant circulating blood proteome in two population studies. Given the high prevalence of HCU among young women, it is essential to account for this treatment in human proteome studies to avoid misinterpreting its impact as sex- or age-related effects. Although we did not investigate the influence of HCU-induced proteomic changes on human health, our data suggest that future studies on this topic are warranted. Proteome ; Population ; Hormone ; Physiology ; Blood proteins ; Medicine ; Biology ; Cohort ; Immunology ; Bioinformatics ; Endocrinology ; Internal medicine ; Environmental health Advanced Proteomics Techniques and Applications ; Hormonal and reproductive studies ; Erythropoietin and Anemia Treatment
Authors: Qibang Liu | Pengfei Cai | Diab Abueidda | Sagar Vyas | Seid Korić | Rafael Gómez‐Bombarelli | Philippe H. Geubelle
Source: Computer Methods in Applied Mechanics and Engineering (article, 2025-02-24)
Field: Chemistry — Organic Chemistry

Univariate conditional variational autoencoder for morphogenic pattern design in frontal polymerization-based manufacturing Under some initial and boundary conditions, the rapid reaction-thermal diffusion process taking place during frontal polymerization (FP) destabilizes the planar mode of front propagation, leading to spatially varying, complex hierarchical patterns in thermoset polymeric materials. Although modern reaction–diffusion models can predict the patterns resulting from unstable FP, the inverse design of patterns, which aims to retrieve process conditions that produce a desired pattern, remains an open challenge due to the non-unique and non-intuitive mapping between process conditions and manufactured patterns. In this work, we propose a probabilistic generative model named univariate conditional variational autoencoder (UcVAE) for the inverse design of hierarchical patterns in FP-based manufacturing. Unlike the cVAE, which encodes both the design space and the design target, the UcVAE encodes only the design space. In the encoder of the UcVAE, the number of training parameters is significantly reduced compared to the cVAE, resulting in a shorter training time while maintaining comparable performance. Given desired pattern images, the trained UcVAE can generate multiple process condition solutions that produce high-fidelity hierarchical patterns. • A novel variational autoencoder (UcVAE) was proposed. • The UcVAE was applied to pattern design in FP-Based morphogenic manufacturing. • UcVAE saves 50% of the training time compared to cVAE for pattern design. Univariate ; Autoencoder ; Univariate analysis ; Mathematics ; Computer science ; Statistics ; Artificial intelligence ; Multivariate analysis ; Artificial neural network ; Multivariate statistics Photopolymerization techniques and applications ; Additive Manufacturing and 3D Printing Technologies ; Digital Media and Visual Art
Authors: Zian Chen | Zijun Meng | Tao He | Haichao Li | Jian Cao | Lina Xu | Hong‐Ping Xiao | Yueyu Zhang | Xiao He | Guoyong Fang
Source: The Journal of Physical Chemistry Letters (review, 2025-03-03)
Field: Materials Science — Materials Chemistry

Crystal Structure Prediction Meets Artificial Intelligence Crystal structure prediction (CSP) represents a fundamental research frontier in computational materials science and chemistry, aiming to predict thermodynamically stable periodic structures from given chemical compositions. Traditional methods often face challenges such as high computational costs and local minima trapping. Recently, artificial intelligence methods, represented by generative adversarial networks (GANs), variational autoencoders (VAEs), diffusion models, and large language models (LLMs), have revolutionized the traditional prediction paradigm. These computational frameworks efficiently extract chemical rules and structural features from crystal databases, significantly reducing computational costs while maintaining prediction accuracy. This Perspective systematically evaluates the advantages and limitations of various generative models, explores their synergies with conventional approaches, and discusses their future prospects in accelerating materials discovery and development, providing new insights for future research directions. Crystal structure prediction ; Artificial intelligence ; Computer science ; Crystal structure ; Crystallography ; Chemistry Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Computational Drug Discovery Methods
Authors: Hengrui Zhang | Xijun Xu | Xun‐Lu Li | Xiangwen Gao
Source: Acta Physico-Chimica Sinica (article, 2025-06-12)
Field: Materials Science — Materials Chemistry

Applications of generative artificial intelligence in battery research: Current status and prospects Generative grammar ; Current (fluid) ; Battery (electricity) ; Artificial intelligence ; Computer science ; Psychology ; Engineering ; Electrical engineering ; Physics Machine Learning in Materials Science ; Fault Detection and Control Systems ; Advanced Battery Technologies Research
Authors: Esra Yılmaz
Source: Arabian Journal for Science and Engineering (article, 2025-01-08)
Field: Chemistry — Inorganic Chemistry

Energy-Efficient Synthesis of Copper Terephthalate Metal–Organic Frameworks Using Sorbitol and Choline Chloride-Based Deep Eutectic Solvents for Methylene Blue Removal Abstract Metal–organic frameworks (MOFs) are considered promising candidates for organic pollutant remediation due to their adaptable topology, large surface area, porous structure and unsaturated metal sites. This study presents a novel, safe, environmentally friendly and energy-efficient method for synthesizing copper terephthalate metal–organic frameworks (Cu-BDC). The synthesis utilizes choline chloride/sorbitol deep eutectic solvent (DES), a green solvent, which allows for milder synthesis conditions. The use of DES in Cu-BDC synthesis was calculated to provide up to 99% energy savings compared to traditional method, showcasing the energy efficiency of this approach. Methylene blue (MB) adsorption using the synthesized samples was investigated. MB was selected as a model molecule because of its toxicity and persistence in the aquatic environment. Compared to Cu-BDC, Cu-BDC-D (synthesized form in DES) showed greater effectiveness in adsorption of MB with 98.7% removal at 10 g/L catalyst dosage, pH 7, 100 mg/L MB initial concentration and at 25 °C. The effects of various parameters, including adsorbent dosage, pH and temperature, on adsorption capacity were examined. The kinetic data were analyzed using both pseudo-first-order and pseudo-second-order kinetic models. The results indicated that the adsorption kinetics followed the pseudo-second-order model, and the Weber and Morris intraparticle diffusion model and Chrastil diffusion models were employed to further investigate the diffusion processes involved in adsorption. Additionally, the Langmuir, Freundlich and Sips isotherm models were analyzed, with the Langmuir isotherm providing the best fit. Desorption experiments demonstrated that the adsorbent could be reused up to three times. This study highlights the potential of MOF obtained in DES as an effective and sustainable adsorbent for dye removal in water treatment applications. Deep eutectic solvent ; Adsorption ; Freundlich equation ; Langmuir ; Choline chloride ; Langmuir adsorption model ; Chemistry ; Chloride ; Inorganic chemistry ; Chemical engineering ; Metal-organic framework ; Sorption ; Materials science ; Eutectic system ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Ionic liquids properties and applications
Authors: Ngoc The Nguyen | Cuong Hung Luu | Anh Quan Hoang | Hung Q. Ly | Tan Phuoc Ton | Ngoc Quyên Trân | Phuong Le Thi | Dinh Trung Nguyen
Source: Journal of Polymer Science (article, 2025-05-05)
Field: Materials Science — Biomaterials

Development and Characterization of Folic Acid‐Decorated Fucoidan‐Poloxamer 407 Self‐Assembled Nanogels Co‐Loading Curcumin and Paclitaxel for Synergistically Enhanced Chemotherapeutic Efficacy ABSTRACT Cancer‐targeted nanomedicines demonstrate considerable potential in anticancer treatment due to their unique properties that improve therapeutic efficiency while minimizing off‐target effects. In this research, curcumin (Cur) and paclitaxel (PTX) were co‐loaded into dual‐targeting folate receptor/P‐selectin nanocarriers, which were based on folate‐conjugated fucoidan‐poloxamer 407 copolymers (FA‐FP407), aiming to inhibit breast cancer through intravenous administration. The successful synthesis of the self‐assembled nanogels was confirmed by analyzing their chemical composition. The resulting nanogels exhibited optimal physicochemical properties, including a negative surface charge, spherical morphology, and a hydrodynamic diameter of 158.27 ± 3.15 nm, along with high drug‐loading efficiency. The in vitro drug release from the nanogels significantly accelerated within the tumor microenvironment at pH 5.5, while it slowed down under physiological conditions. The drug release kinetics adhered to a Fickian diffusion model. Additionally, the blank nanocarriers were both hemocompatible and cytocompatible, although they exhibited slight growth inhibition of MCF‐7 breast cancer cells. FA‐FP407@Cur@PTX demonstrated a lower IC 50 compared to both free drug formulations and single drug‐loaded nanogels in MCF‐7 cells, indicating that FA‐FP407@Cur@PTX nanogels could enhance anticancer activity by co‐administering different drugs and precisely accumulating drugs at the cancerous site. This effect is attributed to strong synergistic actions and receptor‐mediated cellular uptake. This study provides a solid foundation for advancing targeted nanomedicine, facilitating the co‐delivery of multiple therapeutic agents to achieve superior synergistic effects in chemotherapy. Curcumin ; Fucoidan ; Paclitaxel ; Poloxamer ; Nanogel ; Chemistry ; Folic acid ; Pharmacology ; Combinatorial chemistry ; Chemotherapy ; Drug delivery ; Organic chemistry ; Biochemistry ; Medicine Nanoparticle-Based Drug Delivery ; Seaweed-derived Bioactive Compounds ; Curcumin's Biomedical Applications
Authors: Fang Zhu | Huijie Lu | Xuan Tu
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2025-04-15)
Field: Chemistry — Analytical Chemistry

Fe3O4@SiO2 modified Norfloxacin molecularly imprinted polymers prepared by Pickering emulsion polymerization for removal of norfloxacin from aqueous media Norfloxacin ; Pickering emulsion ; Molecularly imprinted polymer ; Aqueous medium ; Emulsion polymerization ; Polymerization ; Aqueous solution ; Emulsion ; Chemical engineering ; Chemistry ; Polymer ; Materials science ; Organic chemistry ; Selectivity ; Catalysis ; Ciprofloxacin ; Antibiotics Analytical chemistry methods development ; Innovative Microfluidic and Catalytic Techniques Innovation ; Pickering emulsions and particle stabilization
Authors: Bentolhoda Chenarani | Varsha Srivastava | Tuomo Sainio | Mohammad Nader Lotfollahi
Source: Journal of Porous Materials (article, 2025-01-21)
Field: Chemistry — Organic Chemistry

Mesoporous nanocomposite polydopamine-coated graphene oxide/maghemite for high-efficient adsorption of diclofenac sodium in batch mode: synthesis, characterization, RSM modeling and optimization Maghemite ; Diclofenac Sodium ; Mesoporous material ; Materials science ; Adsorption ; Nanocomposite ; Graphene ; Catalysis ; Chemical engineering ; Oxide ; Nanoparticle ; Nanotechnology ; Chemistry ; Chromatography ; Organic chemistry Nanomaterials for catalytic reactions ; Graphene and Nanomaterials Applications ; Electrochemical sensors and biosensors
Authors: Jia-Qi Lang | Ce Li | Lei Chen | Tian Mai | Zhonghui Guo | Ming‐Guo Ma
Source: Journal of Water Process Engineering (article, 2025-04-25)
Field: Materials Science — Biomaterials

A polyethyleneimine-functionalized cellulose nanofiber/MXene composite aerogel: Towards highly efficient adsorption of crude oil, organic solvents, and dyes The issue of water pollution is complex and severe, encompassing multiple facets such as crude oil, organic solvents and dyes. Multifunctional aerogels are frequently employed as environmentally friendly adsorbent materials for complex wastewaters. Herein, we successfully fabricated a polyethyleneimine/nanocellulose/MXene/loofah composite aerogel through a simple freeze-drying method using an economical loofah as the skeletal structure. A series of characterization techniques were employed, including Fourier Transform Infrared Spectroscopy (FTIR), X-ray Diffraction (XRD), Brunauer-Emmett-Teller (BET), and Scanning Electron Microscopy (SEM). With the assistance of simulated solar illumination, the aerogel showed rapid photothermal conversion performance, the temperature rose to 110.3 °C within 90 s. The aerogel was able to swiftly and efficiently adsorb heavy crude oil (20.61 g g -1 ), maintaining an impressive adsorption efficiency of 95.91 % even after the fifth adsorption cycle. Furthermore, the PCML aerogel exhibited exceptional adsorption efficacy for various organic solvents, with an adsorption capacity of 16.42 g g -1 for dichloromethane . Due to the interactions between hydroxyl and amine groups of nanocellulose , MXene , and polyethyleneimine , the PCML aerogel, after crosslinking with glutaraldehyde and ion exchange, can selectively adsorb multiple cationic (Methylene Blue, Malachite Green) and anionic dyes (Congo Red, Methyl Orange) from mixed dye systems. Additionally, the PCML aerogel demonstrated significant mechanical properties, withstanding a stress of 120 kPa at 80 % deformation and exhibiting a low bulk density of 28.15 mg cm -3 . The adsorption process deeply investigated through N 2 isothermal adsorption, pseudo-primary kinetics, pseudo-secondary kinetics, intra-particle diffusion model, and adsorption isotherms (Langmuir and Freundlich models) for CR dye. The maximum CR adsorption capacity of 2499.5 mg g -1 was achieved in 2.5 h at pH = 4 using only 10 mg of PCML aerogel. This study proposes novel strategy based on low-cost, high-efficiency composite aerogels , showing potential practical applications in various complex water pollution fields. • The composite aerogel was prepared by freeze-drying method. • The aerogel with efficient and rapid photothermal conversion performance. • Aerogel shows excellent performance in crude oil adsorption under simulated sunlight. • The aerogel can be recycled adsorption of variety organic solvents and dyes. Aerogel ; Nanofiber ; Adsorption ; Cellulose ; Composite number ; Chemical engineering ; Materials science ; Bacterial cellulose ; Lignin ; Nanocellulose ; Chemistry ; Organic chemistry ; Nanotechnology ; Composite material Advanced Cellulose Research Studies ; Nanomaterials for catalytic reactions ; Electrohydrodynamics and Fluid Dynamics
Authors: Eslam A. Mohamed | Hend M. Ahmed | Amal A. Altalhi | Hamdan A. S. Al-Shamiri | Nabel A. Negm
Source: Scientific Reports (article, 2025-01-16)
Field: Chemistry — Organic Chemistry

Highly efficient and rapid removal of Congo red dye from textile wastewater using facile synthesized Mg/Ni/Al layered double hydroxide Layered double hydroxides (LDH) are compounds with unique structures of hydroxide functional groups on their surfaces, and they have the proper arrangement of divalent and trivalent cations to adjust their unique catalytic actions. LDH was synthesized utilizing the co-precipitation technique and was thermally treated at 300 °C. The prepared compounds were chemically and structurally elucidated using FT-IR, XRD, SEM, BET, TG-DTA, and XPS characterization. We found that the thermal treatment of the prepared magnesium/nickel-LDH resulted in dehydration and dehydroxylation in its chemical structure. The crystallinity, the surface area, and the pore volume of the formed meso- and micropores were improved considerably after the thermal treatment. The efficiency of the uptake process was increased from 84 to 97% after the thermal treatment process, and the adsorption process tracked the Freundlich adsorption isotherm and pseudo-second-order kinetic model. The kinetics indicated the occurrence of three stages, and the diffusion of dye molecules into the pores was the rate-determining step. Different real water sample treatments showed the applicability of the thermally treated Mg/Ni/Al-LDH in the treatment process under optimized conditions. The presented mechanism of the uptake process using the prepared compounds comprises several interactions between the dye molecules and the thermally treated Mg/Ni/Al-LDH. The study presented the new application for Mg/Ni/Al-LDH in the as-prepared and thermally treated forms to uptake Congo-red (CR) dye from textile effluents. Congo red ; Hydroxide ; Textile ; Wastewater ; Pulp and paper industry ; Layered double hydroxides ; Chemical engineering ; Chemistry ; Nuclear chemistry ; Materials science ; Environmental science ; Inorganic chemistry ; Organic chemistry ; Composite material ; Environmental engineering ; Adsorption ; Engineering Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Layered Double Hydroxides Synthesis and Applications