jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Аlyona Lovska | Volodymyr Nerubatskyi | А. М. Окороков | Roman Vernyhora | Ірина Леонідівна Журавель
Source: Eastern-European Journal of Enterprise Technologies (article, 2023-06-30)
Field: Materials Science — General Materials Science

Determining loading patterns in the bearing structure of a railroad flatcar with a floor made from sandwich panels The object of research is the processes of emergence, perception, and redistribution of loads in the supporting structure of a flatcar with a floor made of sandwich panels. To reduce the impact of dynamic loads on the supporting structure of a flatcar, as well as the safety of goods transported in it, it is proposed to manufacture floors from sandwich panels. Within the framework of the study, mathematical modeling of the dynamic load on a flatcar when it runs in a loaded state was carried out. It was found that, taking into account the proposed solution, the accelerations acting on the supporting structure of a flatcar are reduced by 8.4 % compared to the typical one. At the same time, accelerations acting on cargo placed on a flatbed car are reduced by 11.7 %. The results of calculating the strength of sandwich panels, when arranged on a flatcar, proved the feasibility of the proposed improvement. The main indicators of dynamics of the improved flatcar structure operated in an empty state were determined. It was established that the flatcar movement is assessed as "good". A feature of the results reported here is that the improved supporting structure of a flatcar contributes not only to reducing its dynamic load but also to improving the safety of transported cargoes. The scope of practical application of the results is the engineering industry, in particular, railroad transport. The condition for the practical application of the research results is the use of energy-absorbing material in the structure of sandwich panels. The study could contribute to devising recommendations regarding the design of modern structures of railroad vehicles and increasing the efficiency of the functioning of the transportation industry Structural engineering ; Sandwich-structured composite ; Engineering ; Computer science ; Core (optical fiber) Material Properties and Applications ; Material Science and Thermodynamics ; Industrial Engineering and Technologies
Authors: Kyunga Kim | Shin‐Jae Lee | Soo‐Heang Eo | HyungJun Cho | Jae‐Won Lee
Source: Communications for Statistical Applications and Methods (article, 2023-01-31)
Field: Chemistry — Analytical Chemistry

Modified partial least squares method implementing mixed-effect model Contemporary biomedical data often involve an ill-posed problem owing to small sample size and large number of multi-collinear variables.Partial least squares (PLS) method could be a plausible alternative to an ill-conditioned ordinary least squares.However, in the case of a PLS model that includes a random-effect, how to deal with a random-effect or mixed effects remains a widely open question worth further investigation.In the present study, we propose a modified multivariate PLS method implementing mixed-effect model (PLSM).The advantage of PLSM is its versatility in handling serial longitudinal data or its ability for taking a randomeffect into account.We conduct simulations to investigate statistical properties of PLSM, and showcase its real clinical application to predict treatment outcome of esthetic surgical procedures of human faces.The proposed PLSM seemed to be particularly beneficial 1) when random-effect is conspicuous; 2) the number of predictors is relatively large compared to the sample size; 3) the multicollinearity is weak or moderate; and/or 4) the random error is considerable. Partial least squares regression ; Statistics ; Mathematics ; Applied mathematics ; Computer science Spectroscopy and Chemometric Analyses ; Soil Geostatistics and Mapping ; Statistical and numerical algorithms
Authors: Bin Li | Yuqi Wang | Lisha Li | Yande Liu
Source: Agriculture (article, 2023-09-24)
Field: Chemistry — Analytical Chemistry

Research on Apple Origins Classification Optimization Based on Least-Angle Regression in Instance Selection Machine learning is used widely in near-infrared spectroscopy (NIRS) for fruit qualification. However, the directly split training set used contains redundant samples, and errors may be introduced into the model. Euclidean distance-based and K-nearest neighbor-based instance selection (IS) methods are widely used to remove useless samples because of their accessibility. However, they either have high accuracy and low compression or vice versa. To compress the sample size while improving the accuracy, the least-angle regression (LAR) method was proposed for classification instance selection, and a discrimination experiment was conducted on a total of four origins of 952 apples. The sample sets were split into the raw training set and testing set; the optimal training samples were selected using the LAR-based instance selection (LARIS) method, and the four other selection methods were compared. The results showed that 26.9% of the raw training samples were selected using LARIS, and the model based on these training samples had the highest accuracy. Thus, the apple origin classification model based on LARIS can achieve the goal of high accuracy and compression and provide experimental support for the least-angle regression algorithm in classification instance selection. Selection (genetic algorithm) ; Artificial intelligence ; Sample (material) ; Pattern recognition (psychology) ; Regression ; Set (abstract data type) ; Euclidean distance ; Computer science ; Training set ; Mathematics ; Statistics Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Smart Agriculture and AI
Authors: Prashant K. Jha | Christopher J. Walker | Drew Mitchell | J. Tinsley Oden | Dawid Schellingerhout | James A. Bankson | David Fuentes
Source: Scientific Reports (article, 2023-10-23)
Field: Chemistry — Spectroscopy

Mutual-information based optimal experimental design for hyperpolarized $$^{13}$$C-pyruvate MRI A key parameter of interest recovered from hyperpolarized (HP) MRI measurements is the apparent pyruvate-to-lactate exchange rate, [Formula: see text], for measuring tumor metabolism. This manuscript presents an information-theory-based optimal experimental design approach that minimizes the uncertainty in the rate parameter, [Formula: see text], recovered from HP-MRI measurements. Mutual information is employed to measure the information content of the HP measurements with respect to the first-order exchange kinetics of the pyruvate conversion to lactate. Flip angles of the pulse sequence acquisition are optimized with respect to the mutual information. A time-varying flip angle scheme leads to a higher parameter optimization that can further improve the quantitative value of mutual information over a constant flip angle scheme. However, the constant flip angle scheme, 35 and 28 degrees for pyruvate and lactate measurements, leads to an accuracy and precision comparable to the variable flip angle schemes obtained from our method. Combining the comparable performance and practical implementation, optimized pyruvate and lactate flip angles of 35 and 28 degrees, respectively, are recommended. Computer science ; Mutual information ; Nuclear magnetic resonance ; Artificial intelligence ; Physics Advanced NMR Techniques and Applications ; Advanced MRI Techniques and Applications ; NMR spectroscopy and applications
Authors: Toan K. Phung | Kerryn Berndsen | Tran Le Cong Huyen Bao Phan | Miratul M. K. Muqit | Dario R. Alessi | Raja Sekhar Nirujogi
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-07-25)
Field: Chemistry — Spectroscopy

CURTAIN – A Unique Web-based tool for exploration and sharing of MS-based proteomics data Abstract To facilitate analysis and sharing of mass spectrometry (MS)-based proteomics data we created tools called CURTAIN ( https://curtain.proteo.info ) and CURTAIN-PTM ( https://curtainptm.proteo.info ). These enable the non-MS expert to interactively peruse volcano plots; deconvolute primary experimental data to individual replicates that can be visualized in bar charts or violin plots allowing statistical analysis; and export of plots in SVG format. They also permit assessment of experimental quality by correlation matrix and profile plot. Within CURTAIN, the user can analyze domain structure, AlphaFold predicted structure, reported interactors, relative expression, disease and pharmaceutical links, and mutagenesis information on all selected hits. Moreover, CURTAIN-PTM permits the comparison of all identified PTM sites on protein(s) of interest with PTM information contained within selected databases. For phosphorylation site analysis CURTAIN-PTM links with the kinase library to predict upstream kinases that phosphorylate sites of interest. We provide examples of the utility of CURTAIN and CURTAIN-PTM in analyzing how targeted degradation of the PPM1H Rab phosphatase that counteracts the Parkinson’s LRRK2 kinase impacts cellular protein levels and phosphorylation sites. We reanalyzed a ubiquitylation dataset, characterizing the PINK1-Parkin pathway activation in primary neurons, revealing new data of interest not highlighted previously. CURTAIN and CURTAIN-PTM are free to use and open-source and will enable researchers to share and maximize the analysis and impact of their proteomics data. We advocate that differential expression proteomic data should be published containing a shareable CURTAIN web-link, allowing readers to better explore their data. Significance Statement To enable non-experts to better share and explore mass spectrometry data, we have generated using open-source software, interactive tools termed CURTAIN and CURTAIN-PTM. These tools enable users’ to save their analysis sessions with a sharable unique web-link, enabling other researchers to visualize and further analyze these datasets. These links can also be reported in publications allowing readers to further survey the reported data. We discuss benefits for the research community of publishing proteomic data containing a shareable web-link. Computer science ; Proteomics ; Computational biology ; Data mining ; Information retrieval ; Chemistry ; Biology Advanced Proteomics Techniques and Applications ; Biotin and Related Studies ; Bioinformatics and Genomic Networks
Authors: Xuewen Yan | Chen Cheng | Chen Zhang | Lei Bai | Wenwen Zhang
Source: Applied Sciences (article, 2023-10-30)
Field: Materials Science — Materials Chemistry

On-Line Partial Discharge Monitoring System for Switchgears Based on the Detection of UHF Signals Aiming at the phenomenon of partial discharge caused by the insulation fault of switchgears, an ultra-high frequency (UHF) partial discharge online monitoring system based on the Internet of Thing (IoT) is designed. The hardware of the system mainly consists of UHF sensors, signal conditioning circuits, and data acquisition circuits to realize the monitoring of the discharge signal. The monitoring data is uploaded to the cloud platform through the 4G DTU module, and the host computer software based on B/S architecture is designed on the server side, which can monitor the operation status of the switchgear anytime and anywhere. The experimental results show that the detection system is stable and reliable and can meet practical needs. Partial discharge ; Switchgear ; Ultra high frequency ; Upload ; SIGNAL (programming language) ; Signal conditioning ; Electrical engineering ; Electronic circuit ; Computer science ; Computer hardware ; Engineering ; Embedded system ; Voltage ; Power (physics) ; Physics High voltage insulation and dielectric phenomena ; Embedded Systems and FPGA Design ; Advanced Sensor and Control Systems
Authors: Kay‐Uwe Schober | Beate Hörnel‐Metzger | Maximilian Leonhard Müller | Nicolas Hofmann | Franka Brüchert | Udo Hans Sauter
Source:  (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

GREEN OAK BUILDING WITH HIGH-TECH METHODS, PART 2: LOG BENDING TESTS FOR DETERMINATION OF STRENGTH AND STIFFNESS The green oak building research project deals with small-diameter oak logs as sustainable construction material for timber truss structures. The basis for structural use and design are the specific mechanical properties and the knowledge of performance influencing factors like wood defects, moisture content and density distribution. In a first step, the characterisation of the raw material itself has been done by quality assessment, followed by the determination of strength and stiffness parameters as input for the parametric design process and a prototype building as proof of concept. This paper summarises the experimental investigations on strength and stiffness of naturally dried green oak logs. The laboratory tests were supplemented by non-destructive data acquisition of the geometry, moisture, and density distribution along the full length and over the entire surface. The results show that strength and stiffness properties are affected by growth conditions, especially the moisture content and drying behaviour of green oak. The obtained results were in line with similar tests on softwood logs and other studies comparing destructive and non-destructive mechanical characterisation methods for roundwood. The preliminary results of the green oak research project indicate that smalldiameter oak logs ( 250 mm) appear suitable for load-bearing timber structures. Stiffness ; Java ; Bending ; Bending stiffness ; Structural engineering ; Computer science ; Composite material ; Materials science ; Engineering ; Operating system Structural mechanics and materials
Authors: Chongbin Zhao | Qirong Jiang | Dong Liu
Source: Journal of Modern Power Systems and Clean Energy (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Flexible Power Supply System of AC Electric Arc Furnace The AC electric arc furnace (EAF) is becoming a core apparatus of the modern steel industry. Nevertheless, it used to be a major threat of power quality in the traditional power supply system. In this paper, a flexible power supply system of the AC EAF is proposed, which is expected to completely alter its inherent cognition of impact load in the power grid. The basics of the power supply for EAF are first reviewed and the novel techniques to enhance the operation flexibility of EAF are introduced. The power circuit and the control structure are then presented, followed by the detailed strategies of various operations fully considering the features of EAF. A large disturbance stability criterion based on the mixed potential theory is also established for the practical application. Both electromagnetic transient simulations using PSCAD and benefit analyses verify the feasibility of the proposed system. Electric arc furnace ; Flexibility (engineering) ; Engineering ; Electric power system ; Power (physics) ; Transient (computer programming) ; Automotive engineering ; Switched-mode power supply ; Power grid ; Control engineering ; Voltage ; Electrical engineering ; Computer science Magnetic Properties and Applications ; Induction Heating and Inverter Technology ; Geoscience and Mining Technology
Authors: Yanan Zhang | Zekan He | Haijun Xuan | Jianxin Liu | Xiaojun Guo | Mi Dong | Zehui Fang
Source: Aerospace (article, 2023-07-10)
Field: Materials Science — Materials Chemistry

Study on the Optimal Design Method of the Containment Ring for an Air Turbine Starter The airworthiness standards of transport category airplanes clearly stipulate that the equipment containing high-energy rotors must be shown by test that it can contain any failure of a high-energy rotor that occurs at the highest speed. The air turbine starter (ATS) is typical equipment containing high-energy rotors, and the manufacturers of ATS attach great importance to research on structural containment and weight reduction. In this paper, an optimal design method for a U-type containment ring is proposed. The method adopts the optimal Latin hypercube design, numerical simulation, response surface modeling, and genetic algorithm to achieve the multi-parameter optimal design of the containment ring section. By combining simulation and experiment, the influence weights of different structural parameters of the containment ring on the residual kinetic energy of debris and the containment ring volume were analyzed. The influence of different structural parameters of a U-type containment ring on containment results was studied, and a containment test was carried out to verify the containment capability of an optimized containment ring. The results show that the thickness of the containment ring has the greatest influence on the residual kinetic energy of the debris, and the weight ratio is 38%. The maximum radial deformation of the optimized containment ring can reach 22.3%, which means that the energy absorption effect of the containment ring on the disk fragments is significantly improved. With the same containment capability, the weight reduction effect of an optimized containment ring can reach 26.5%. The research results can provide weight reduction optimization methods and design theoretical guidance for U-type containment structures. Containment (computer programming) ; Ring (chemistry) ; Airworthiness ; Nuclear engineering ; Containment building ; Rotor (electric) ; Turbine ; Kinetic energy ; Residual ; Structural engineering ; Materials science ; Engineering ; Mechanical engineering ; Computer science ; Chemistry High-Velocity Impact and Material Behavior ; Rocket and propulsion systems research ; Energetic Materials and Combustion
Authors: Ameya Daigavane | Song Eun Kim | Mario Geiger | Tess Smidt
Source: arXiv (Cornell University) (preprint, 2023-11-27)
Field: Materials Science — Materials Chemistry

Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for 3D Molecule Generation We present Symphony, an $E(3)$-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for molecules utilize rotationally invariant features to respect the 3D symmetries of molecules. In contrast, Symphony uses message-passing with higher-degree $E(3)$-equivariant features. This allows a novel representation of probability distributions via spherical harmonic signals to efficiently model the 3D geometry of molecules. We show that Symphony is able to accurately generate small molecules from the QM9 dataset, outperforming existing autoregressive models and approaching the performance of diffusion models. Equivariant map ; Symphony ; Autoregressive model ; Spherical harmonics ; Circular symmetry ; Symmetry (geometry) ; Representation (politics) ; Physics ; Homogeneous space ; Invariant (physics) ; Computer science ; Mathematics ; Geometry ; Classical mechanics ; Pure mathematics ; Quantum mechanics ; Acoustics Machine Learning in Materials Science ; Protein Structure and Dynamics ; Scientific Research and Discoveries
Authors: Andrey O. Kurbatov | Н. К. Балабаев | Kirill A. Litvin | Elena Yu. Kramarenko
Source: Polymers (article, 2023-10-10)
Field: Materials Science — Polymers and Plastics

Structure and Mechanical Response of Polybutylcarbosilane Dendrimers Confined in a Flat Slit: Effect of Molecular Architecture and Generation Number Due to the absence of specific interactions, carbosilane dendrimers are ideal models to study the effect of a hyperbranched regular structure on the molecular response to external influences. In this work, we have studied the conformational behavior of single polybutylcarbosilane dendrimers under confinement between impermeable flat surfaces using atomistic molecular dynamics simulations. Dendrimers of different generations belonging to two homologous series with a tetra-functional core and three- and four-functional branches were simulated. The analysis of the dependence of the internal energy of the dendrimers on the wall distance allowed us to determine the critical degree of compression at which the dendrimers are able to change their shape without energy loss. The effects of generation number and branching functionality on the number of wall contacts, density distribution and shape changes were elucidated. It was found that for high generation dendrimers, the inner layers are not accessible for external interaction. It was shown that the excess stresses occurring at high compressions are concentrated in the structural center of the dendrimer. The nature of the elastic response, which is strongly nonlinear, was analyzed at different compressions depending on the dendrimer architecture and generation. We believe that our results are useful for further studies of dendrimer films under compression and can also serve as a basis for developing model concepts to describe the dynamics of dendrimer melts. Dendrimer ; Branching (polymer chemistry) ; Molecular dynamics ; Materials science ; Chemical physics ; Nanotechnology ; Chemistry ; Composite material ; Computational chemistry ; Polymer chemistry Dendrimers and Hyperbranched Polymers ; Polymer Surface Interaction Studies ; Lubricants and Their Additives
Authors: Olga Długosz | Wiktoria Matyjasik | Julia Matysik | Krzysztof Szostak | Paweł Śliwa | Marcin Banach
Source: Journal of Cluster Science (article, 2023-07-12)
Field: Chemistry — Organic Chemistry

Biocatalyst Based on Magnetic Nanoparticles with Cu(II), Mn(II), Zn(II) and Immobilised Catalase Abstract This article described a process for the preparation of a Fe 3 O 4 nanocatalyst modified with Mn(II), Cu(II) and Zn(II) ions immobilised with catalase. The effectiveness of the description of the ion sorption process was compared with four equilibrium models: Langmuir, Freundlich, Redlich–Peterson and Sips. The proposed models allow the description of both single- and multi-component sorption. The results were also verified by DFT analysis. The Langmuir model describing single-component sorption and the extended Langmuir model for multi-component systems with the best fit represented the sorption of metal ions on Fe 3 O 4 . The maximum sorption capacity values in the pseudo-second-order kinetic model were 10.76, 12.87 and 10.52 mg/g for Cu(II), Zn(II) and Mn(II) in the single-component systems and 11.79, 8.54 and 2.03 mg/g for Cu(II), Zn(II) and Mn(II) in the multi-component system, respectively. The kinetics parameters were described most accurately by a pseudo-second-order model, which suggested, along with the Extended Langmuir model, the chemical nature of the sorption. After preparation of the Fe 3 O 4 /Mn–Zn–Cu material, catalase was immobilised on the surface of the material. The final material was able to decompose hydrogen peroxide with an activity of 7130 units/g of material. Modification of the material with Mn(II), Cu(II) and Zn(II) resulted in an increase in H 2 O 2 removal efficiency exceeding 99.9%. Sorption ; Langmuir ; Langmuir adsorption model ; Chemistry ; Metal ions in aqueous solution ; Freundlich equation ; Nuclear chemistry ; Inorganic chemistry ; Metal ; Physical chemistry ; Adsorption ; Organic chemistry Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Iron oxide chemistry and applications