jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: E. Pesterev | L. N. Ognichenko | A. G. Artemenko | М. Є. Кічьова | N. N. MURATOV | V. Е. Kuz’min
Source: Odes’kyi Politechnichnyi Universytet Pratsi (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

QUANTITATIVE STRUCTURE–PROPERTY RELATIONSHIPANALYSIS OF CRITICAL PROPERTIES OF INDIVIDUAL ORGANIC COMPOUNDS This work presents the development and analysis of robust QSPR models for critical properties (pressure PC, temperature TC, and volume VC). The object of this study is a database consisting of 399 different organic compounds. These compounds include saturated and unsaturated hydrocarbons, aromatic hydrocarbons, heterocyclic compounds, alcohols, simple and complex ethers, and their derivatives. The database encompasses carbon-, halogen-, oxygen-, nitrogen-, and sulfur- containing compounds. The molecular structures of investigated compounds were previously modeled, standardized, and validated with respect to connectivity and uniqueness. Structural descriptors were calculated at the 2D molecular modeling level using the simplex approach. To differentiate simplex vertices, not only atom types but also other atomic characteristics were used, including van der Waals interactions (from the universal force field), and potentials of informational fields weighted by atomic properties such as partial charge, polarizability, electronegativity, and lipophilicity. In addition to simplexes, smaller fragments consisting of two and three atoms were also used for each compound of database. A total of 4,939 2D structural descriptors were calculated. The Random Forest (RF) method was applied to establish the relationships between the structural descriptors and the critical properties (PC, TC, VC). The developed 2D RF QSPR models showed high approximation accuracy (R²=0.99) and predictive ability (R²oob=0.90...0.97). Physicochemical interpretation revealed that electrostatic factors have the greatest impact on critical properties. For compounds lacking experimental data on the studied properties, predictions were presented using the developed RF models, and the applicability domain of the developed QSPR models was evaluated. Property (philosophy) ; Chemistry ; Epistemology ; Philosophy Chemical Thermodynamics and Molecular Structure
Authors: Harrison LaBollita | Jeremy Lee-Hand | Fabian B. Kugler | Lorenzo Van Muñoz | Sophie Beck | Alexander Hampel | Jason Kaye | Antoine Georges | Cyrus E. Dreyer
Source: ArXiv.org (preprint, 2025-05-07)
Field: Materials Science — Materials Chemistry

Low-temperature transport in high-conductivity correlated metals: a density-functional plus dynamical mean-field study of cubic perovskites While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to low temperatures have seen significantly less development. The case of high-conductivity, moderately correlated materials characterized by low scattering rates is particularly challenging, since exquisite numerical precision of the low-energy electronic structure is required. Recent methodological advancements to density-functional theory combined with dynamical mean-field theory (DFT+DMFT), including adaptive Brillouin-zone integration and numerically precise self-energies, enable a rigorous investigation of electron-electron scattering in such materials. In particular, these tools may be leveraged to perform a robust scattering-rate analysis on both real- and imaginary-frequency axes. Applying this methodology to a subset of ABO$_3$ perovskite oxides -- SrVO$_3$, SrMoO$_3$, PbMoO$_3$, and SrRuO$_3$ -- we demonstrate its ability to qualitatively and quantitatively describe electron-electron contributions to the temperature-dependent direct-current resistivity. This combination of numerical techniques offers fundamental insight into the role of electronic correlations in transport phenomena and provides a predictive tool for identifying materials with potential for technological applications. Scattering ; Perturbation theory (quantum mechanics) ; Perovskite (structure) ; Electronic structure ; Perturbation (astronomy) ; Transport theory Electronic and Structural Properties of Oxides ; Chemical and Physical Properties of Materials ; Advanced Physical and Chemical Molecular Interactions
Authors: Chi-En Chiang | Wei-zhen Liang | Jingqiu Chen | Xin Qiao | Violeta Tsolova | Zonglin Yang | Joseph Oboamah
Source: Agriculture (article, 2025-10-24)
Field: Chemistry — Analytical Chemistry

BudCAM: An Edge Computing Camera System for Bud Detection in Muscadine Grapevines Bud break is a critical phenological stage in muscadine grapevines, marking the start of the growing season and the increasing need for irrigation management. Real-time bud detection enables irrigation to match muscadine grape phenology, conserving water and enhancing performance. This study presents BudCAM, a low-cost, solar-powered, edge computing camera system based on Raspberry Pi 5 and integrated with a LoRa radio board, developed for real-time bud detection. Nine BudCAMs were deployed at Florida A&amp;M University Center for Viticulture and Small Fruit Research from mid-February to mid-March, 2024, monitoring three wine cultivars (A27, noble, and Floriana) with three replicates each. Muscadine grape canopy images were captured every 20 min between 7:00 and 19:00, generating 2656 high-resolution (4656 × 3456 pixels) bud break images as a database for bud detection algorithm development. The dataset was divided into 70% training, 15% validation, and 15% test. YOLOv11 models were trained using two primary strategies: a direct single-stage detector on tiled raw images and a refined two-stage pipeline that first identifies the grapevine cordon. Extensive evaluation of multiple model configurations identified the top performers for both the single-stage (mAP@0.5 = 86.0%) and two-stage (mAP@0.5 = 85.0%) approaches. Further analysis revealed that preserving image scale via tiling was superior to alternative inference strategies like resizing or slicing. Field evaluations conducted during the 2025 growing season demonstrated the system’s effectiveness, with the two-stage model exhibiting superior robustness against environmental interference, particularly lens fogging. A time-series filter smooths the raw daily counts to reveal clear phenological trends for visualization. In its final deployment, the autonomous BudCAM system captures an image, performs on-device inference, and transmits the bud count in under three minutes, demonstrating a complete, field-ready solution for precision vineyard management. Robustness (evolution) ; Growing season ; Machine vision ; Pipeline (software) ; Pixel ; Image processing ; Edge detection ; Digital camera ; Phenology Spectroscopy and Chemometric Analyses ; Food Quality and Safety Studies
Authors: Haohao Ma | Eui‐Hyeok Yang | Jing Wan | Fengsong Tan | Qiang Zhou | Zhengliang Wang
Source: Chinese Journal of Luminescence (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Efficient and Stable Broadband Luminescence in Antimony-doped Hybrid Chloride Single Crystals for Full-spectrum LED Application Abstract In recent years full-spectrum light-emitting diodes (LEDs) have attracted considerable interest due to their continuous spectral distribution and superior color rendering capabilities.In this work zero-dimensional DMA 4 InCl 7 Sb 3+ (DMA=C 2 H 8 N) hybrid metal halide single crystals were synthesized via an anti-solvent approach.Under 343 nm ultraviolet excitation the crystals exhibited broadband orange-yellow emission centered at 620 nm achieving an exceptional quantum efficiency of 95. 2% with a broad full width at half maximum (FWHM) of 148 nm.Density functional theory (DFT) calculations showed that Sb 3+ doping effectively improves the band structure of host while the spectral characterizations demonstrated that the broadband emission originates from the triplet self-trapped exciton (STE) of SbCl 6 3-.Temperature-dependent photoluminescence spectra further revealed high photoluminescence thermal stability with the material maintaining 81.2% of its room-temperature (RT) emission intensity at 150 .Leveraging these superior luminescent properties we fabricated a full-spectrum LED device with a high color rendering index (CRI) of 94. 9.This work provides a strategic reference for designing hybrid metal halide luminescent materials that combine efficient broadband emission with suppressed thermal quenching. Key words full-spectrum Luminescence ; Broadband ; Light-emitting diode ; Chloride ; Halide Luminescence Properties of Advanced Materials ; Glass properties and applications ; Solid State Laser Technologies
Authors: Suresh Ch | S Shawl Abdul | Nazneen Madeha | Nashara Buthul | Harthika Ramarthi
Source: International Journal of Chemistry and Pharmaceutical Sciences (article, 2025-07-14)
Field: Chemistry — Analytical Chemistry

Development and Validation of analytical method for simultaneous estimation of Econazole and Triamcinolone by RP- HPLC А Rаpіd аnd Pгеcіsе Rеvегsе Phаsе Hіgh Pегfoгmаncе Lіquіd Chгomаtogгаphіc mеthod hаs bееn dеvеlopеd foг thе vаlіdаtеd of Econozole &amp; Triamcinolone, іn іts puге foгm аs wеll аs іn tаblеt dosаgе foгm. Chгomаtogгаphy wаs cаггіеd out on X-Tегга C18 (4.6x150mm, 5µm) column usіng а mіxtuге of Mеthаnol: TЕА Buffег pH 4.5: Аcеtonіtгіlе (65:15:20) аs thе mobіlе phаsе аt а flow гаtе of 1.0ml/mіn, thе dеtеctіon wаs cаггіеd out аt 212 nm. Thе геtеntіon tіmе of thе Econozole аnd Triamcinolone wаs 2.090, 5.289 ±0.02mіn геspеctіvеly. Thе mеthod pгoducе lіnеаг геsponsеs іn thе concеntгаtіon гаngе of 5-25mg/ml of Econozole аnd 45-225mg/ml of Triamcinolone. Thе mеthod pгеcіsіon foг thе dеtегmіnаtіon of аssаy wаs bеlow 2.0%RSD. Thе mеthod іs usеful іn thе quаlіty contгol of bulk аnd phагmаcеutіcаl foгmulаtіons. Econazole ; Triamcinolone acetonide ; Chromatography ; High-performance liquid chromatography ; Estimation ; Mathematics ; Chemistry ; Medicine ; Engineering ; Dermatology ; Surgery ; Miconazole Analytical Methods in Pharmaceuticals ; Pesticide Residue Analysis and Safety ; Analytical Chemistry and Sensors
Authors: Khagga Bhavya Sri | Thandra Ambika | Mogili Sumakanth
Source: Biosciences Biotechnology Research Asia (article, 2025-06-27)
Field: Chemistry — Analytical Chemistry

Quantification of Dabigatran in Spiked Human Plasma in Bulk and Formulations as Per M10 Guidelines by Spectroscopic Technique ABSTRACT: Our research indicates that chromogen method has beendeveloped fordabigatran, however, for plasma analysis we incorporated a chromogenic approach specifically for dabigatran in plasma. To ensure a simple and accurate assessment, a spectrophotometric technique has to be developed and validated for for the quantiifcation ofdabigatran etexilate mesylate (DAB) in bulk and pharmaceutical dose forms. This method uses the 1-Naphthol reagent, which yields a colored complex facilitating precise measurement.To develop a novel, straightforward, accurate, repeatable, and exact chromogenic UV-visible spectroscopy, and bioanalytical technique, for measuring dabigatran etexilate mesylate in pharmaceutical formulations and bulk. In the presence of Sodium Nitrite and HCl with Ammonium Sulfamate, amine undergoes diazotization. DAB and 1-Naphthol react to generate a green complex that can be detected at 449 nm. Chromogenic method was used for quantification of dabigatran in incurred plasma and quality control samples. Method development and validation for quantification of dabigatran was developed and validated.Human serum UV-visible spectroscopy was created and verified. Plasma was extracted with protein precipitation by acetonitrile. Recoveries for both incurred plasma and quality control sample exceeded 89.48% while accuracy fell below 101.26% and 101.96% respectively and RSD less than 10% each. Overall, we conclude that the method developed was sensitive and accurate for easy analysis of plasma incorporated with chromophore/reagent. The findings of results are more accurate data and validated as per proceeded guidelines i.e, M10. Human plasma ; Dabigatran ; Chromatography ; Plasma ; Chemistry ; Medicine ; Physics ; Warfarin ; Internal medicine Analytical Methods in Pharmaceuticals
Authors: Rinske M. Alkemade | Frank Smallenburg | Laura Filion
Source: The Journal of Chemical Physics (article, 2025-10-02)
Field: Materials Science — Materials Chemistry

Characterizing the cage state of glassy systems and its sensitivity to frozen boundaries Understanding the role that structure plays in the dynamical arrest observed in glassy systems remains an open challenge. Over the past decade, machine learning (ML) strategies have emerged as an important tool for probing this structure-dynamics relationship, particularly for predicting heterogeneous glassy dynamics from local structure. A recent advancement is the introduction of the cage state, a structural quantity that captures the average positions of particles while rearrangements are forbidden. During the caging regime, linear models trained on the cage state have been shown to outperform more complex ML methods trained on initial configurations only. In this paper, we explore the properties associated with the cage state in more detail to better understand why it serves as such an effective predictor for the dynamics. In particular, we examine how the cage state in a binary hard-sphere mixture is influenced by both packing fraction and boundary conditions. Our results reveal that, as the system approaches the glassy regime, the cage state becomes increasingly influenced by long-range structural effects. This influence is evident both in its predictive power for particle dynamics and in the internal structure of the cage state, suggesting that the CS might be associated with some form of an amorphous growing structural length scale. Cage effect ; Cage ; Particle (ecology) ; Amorphous solid ; Binary number ; Sensitivity (control systems) ; Boundary (topology) ; State (computer science) Material Dynamics and Properties ; Theoretical and Computational Physics ; Liquid Crystal Research Advancements
Authors: Franco Andrei da Cunha Junqueira | Maria Luiza Vasconcelos Montenegro | Josivan Barbosa de Farias | Roberto Afonso da Silva | Breno José Alencar Pires Barbosa | Fábio Rocha Formiga
Source:  (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Differentially expressed proteins in blood plasma of individuals with Alzheimer’s disease through hyphenated mass spectrometry: a case-control study Background: Proteomic analysis is promising in identifying potential biomarkers with the potential to differentiate individuals with and without amyloid pathology. Objective: To discover differentially expressed proteins (DEPs) in the blood plasma of individuals with Alzheimer’s Disease (AD) through mass spectrometry. Methods: 37 participants were included, 17 with probable AD according to clinical criteria and 20 controls. 5 ml of peripheral blood was collected from the participants. Proteomic analyses were performed using hyphenated mass spectrometry. The PROGENESIS QI software was used for data analysis and statistical analysis was performed using the OmicScope package in Python. Results: The sample consisted of 55.3% women, with a mean age of 75.1 years in the AD group, and 69.6 years in the controls. 47% of the AD group was in the advanced dementia stage. Between mild AD and controls, 33 DEPs were identified (adjusted p≤0.05), of which 21 were upregulated and 12 were downregulated. Among moderate AD and controls, 13 DEPs were identified (adjusted p≤0.05), and all were upregulated. Between advanced AD and controls, 6 DEPs were found (adjusted p≤0.05), of which 4 were upregulated and 2 were downregulated. Most of the detected DEPs are related to inflammatory and immunological activity, as well as lipid metabolism. Discussion: DEPs involved in inflammatory processes were identified in all AD subgroups, from mild to severe, in agreement with data in the literature. Conclusion: Our results corroborate the implications of deregulated inflammatory pathophysiology of AD. Disease ; Pathophysiology ; Dementia ; Serum amyloid A ; Downregulation and upregulation ; Software package ; Peripheral blood ; Alzheimer's disease ; Proteomics Advanced Proteomics Techniques and Applications ; Alzheimer's disease research and treatments ; Clusterin in disease pathology
Authors: M. Azizi | Seyed Hossein Kiaie | Fatemeh Yazdian | Mohammad Sheibani | Bo Nyström | Hedayatollah Ghourchian
Source: Pharmaceutical Sciences (article, 2025-10-11)
Field: Materials Science — Biomaterials

A Combination Delivery of Silver and Paclitaxel in Albumin Nanoparticles for Breast Cancer Cells Background: Breast cancer (BC) remains one of the most prevalent forms of cancer globally, presenting significant challenges in its treatment. The development of combination therapy utilizing nanoparticles (NPs) shows great promise in overcoming these complexities. Methods: In our study, a composition of bovine serum albumin nanoparticles (BSANPs) loaded with paclitaxel (PTX) and silver nanoparticles (SNPs) was prepared and characterized to explore the therapeutic potential of combination drug therapy. The SNPs and PTX were incorporated into BSA NPs (SNPs-PTX@BSA) using a modified nanoprecipitation technique, resulting in uniformly sized, spherical NPs. Results: Upon evaluating dose dependency and cytotoxicity, SNPs-PTX@BSA treatment significantly increased levels of early and late apoptosis, caused a strong arrest in the S/G2/M phases, and elevated the subG1 cell population. Conclusion: The findings indicate that SNPs-PTX@BSA markedly affect cell death mechanisms and cell cycle regulation. Our results suggest that co-loaded delivery systems like SNPs-PTX@BSA hold significant promise as a therapeutic strategy to enhance clinical outcomes in the treatment of MDA-MB-231 invasive BC cells. Paclitaxel ; Breast cancer ; Drug delivery ; Bovine serum albumin ; Drug ; Nanoparticle ; Cell ; Therapeutic index ; Cell cycle Nanoparticle-Based Drug Delivery ; Gold and Silver Nanoparticles Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Okoro Chinwendu A | Ezejiofor T. I. N. | Mgbemena I. C | Ezeji E. U.
Source: Journal of Basics and Applied Sciences Research (article, 2025-12-21)
Field: Materials Science — Biomaterials

In silico evaluation and ADMET profiling of phytochemicals from Diodia sarmentosa as potential anti-fibroid agents Uterine fibroids remain the most common benign gynecological tumours and a major cause of infertility among females of reproductive age. Diodia sarmentosa (DS) is traditionally used in African ethnomedicine for the treatment of uterine fibroids, with experimental studies validating its anti-fibroid effects in animal models. However, its bioactive compounds and molecular mechanisms remain poorly understood. Fourteen phytoconstituents were identified from DS extract using HPLC-UV. The phytochemical structures were retrieved from PubChem, while target proteins: progesterone, estrogen, and gonadotropin-releasing hormone 1 (GnRH1) receptors were obtained from the Protein Data Bank. Molecular docking was performed using PyRx. Control ligands included ulipristal acetate, estradiol, and elagolix for the progesterone, estrogen, and GnRH1 receptors, respectively. Post-docking analyses were performed using PyMol and Biovia Discovery Studio, and ADMET profiling via SwissADME and DataWarrior. Among twelve identified hits, quercetin (-8.7 kcal/mol), spirostanol (-8.0 kcal/mol), and 7-hydroxycoumarin (-6.9 kcal/mol) showed the strongest binding affinities for the progesterone, GnRH1, and estrogen receptors, respectively. Several phytochemicals demonstrated dual targeting of progesterone and estrogen receptors, while spirostanol uniquely interacted with both GnRH1 and estrogen receptors. These dual-target interactions suggest possible synergistic mechanisms among the phytochemicals, potentially underlying the traditional efficacy of DS in fibroid management. In silico ADMET profiling identified spirostanol with pharmacokinetic and safety properties comparable to the standard drug ulipristal acetate. This study provides scientific support for the ethnomedicinal use of DS and highlights its phytochemicals as promising scaffolds for potential anti-fibroid drug development, warranting further optimization and experimental validation for oral therapeutic application. In silico ; Phytochemical ; Estrogen receptor ; Docking (animal) ; Drug ; Drug discovery ; Fulvestrant ; Approved drug Phytochemistry and Bioactive Compounds ; Estrogen and related hormone effects ; Traditional and Medicinal Uses of Annonaceae
Authors: Sihao Chen | Wei Cao | Hao Li | Han Meng | Wenhui Shi | Xiaobin Liao | Zhenming Zhou
Source: Research Square (preprint, 2025-12-03)
Field: Materials Science — Polymers and Plastics

Aging amplifies synergistic adsorption and reduction of Cr(VI) by polyamide microplastics Adsorption ; Microplastics ; Polyamide ; Amide ; Pollutant ; Metal ; Pollution ; Ozone ; Langmuir adsorption model Polymer Science and PVC ; Microplastics and Plastic Pollution ; Chromium effects and bioremediation
Authors: Marie Hullo | Csaba Máthé | Núria Fonknechten | Céline Lallemand | Guillaume Piton | Johanna Noireaux | Sylvie Chevillard | Anna Campalans | Emmanuelle Bourneuf
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-02-17)
Field: Materials Science — Biomaterials

The uptake of metallic nanoparticles in breast cancer cell lines is modulated by the hyaluronan-CD44 axis ABSTRACT Radiation enhancement is a promising anti-cancer approach based on a local radiation dose increase due to the presence of metallic nanoparticles (NPs) within cancer cells. Depending on their composition, size and cellular properties, NPs can follow multiple cellular pathways and entry routes. We observed that gold, platinum and TiO 2 NPs are internalized at higher levels in mesenchymal cells compared to epithelial cells in breast cancer models. A global survey of gene expression between epithelial and mesenchymal cells exposed to 4 different NP types revealed an involvement of membrane structure, and further experiments confirmed that the hyaluronic acid (HA) and its receptor CD44 are mediators of metallic NP uptake into cells. We extended our results to a larger panel of breast cancer cell lines and again showed a preferential uptake of all NPs tested in mesenchymal cells and relying on the HA/CD44 axis. These data provide considerations for the design of NP-based therapies targeting mesenchymal cancer cells, which are often resistant to treatment and correlate with poor prognosis and tumor recurrence. CD44 ; Breast cancer ; Metal ; Cancer research ; Nanoparticle ; Materials science ; Cancer cell lines ; Nanotechnology ; Internal medicine ; Cancer ; Optoelectronics ; Cell ; Oncology ; Chemistry ; Medicine ; Cancer cell ; Biochemistry ; Metallurgy Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Immunotherapy and Immune Responses