jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Surekha V Yakatpure | Krupa R Rasane | K. Dinesh Babu
Source: Indian Journal of Computer Science and Engineering (article, 2022-12-20)
Field: Chemistry — Analytical Chemistry

Deep Learning based Non-Destructive Evaluation of Physiochemical Parameters for Post Harvested Pomegranate Fruits In recent years, there has been an increasing consumer demand for fresh fruits of improved quality. Nowadays, pomegranate fruits attained increased popularity because of their high nutritional values and pharmacological characteristics. In order to assess the fruit's quality, the prediction of physiochemical parameters is necessary. Thus, the proposed work utilized a deep learning model for prediction analysis. The proposed work has studied a non-destructive determination of physiochemical parameters for pomegranate fruits. The internal images of the pomegranate fruit are obtained using magnetic resonance imaging (MRT). Then, the fruit quality is determined by predicting the physiochemical parameters like TSS, pH, acidity and firmness by combining the features of physiochemical and the GLCM (Gray Level Co-occurrence Matrix). The proposed study used the LSTM (Long-Short Term Memory) model and Stacked Dense Deep LSTM (SDD-LSTM) for prediction purposes. The performance of both the LSTM and SDD-LSTM based prediction models is measured by evaluating the metrics like a square of the correlation coefficient (r 2 ), root mean square error of calibration (RMSEC), and root mean square error of prediction (RMSEP). Also, the obtained results of the proposed prediction models, along with the combined features, are compared with other machine learning techniques. The result analysis shows that the proposed SDD-LSTM and GLCM have a higher potential for non-destructive assessment of physicochemical values of pomegranate fruit, which may be helpful in fruit post-harvest management. Horticulture ; Biology Spectroscopy and Chemometric Analyses ; Pomegranate: compositions and health benefits
Authors: Xinglu Huang | Mingsheng Zhu | Jie Zhuang | Zhe Li | Qiqi Liu | Zhanxia Gao | Adam C. Midgley | Tianyi Qi | Rongping Zhao | Zhixuan Zhang | Deling Kong | Jie Tian | Xiyun Yan
Source: Research Square (preprint, 2022-07-12)
Field: Materials Science — Biomaterials

Machine Learning-assisted Single Vessel Analysis of Nanoparticle Permeability in Tumour Vasculatures Nanoparticle ; Permeability (electromagnetism) ; Nanotechnology ; Chemistry ; Materials science ; Membrane Nanoparticle-Based Drug Delivery ; Machine Learning in Materials Science ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Aayushman Sharma | Zirui Mao | Yang Haiying | Suman Chakravorty | Michael J. Demkowicz | Dileep Kalathil
Source: arXiv (Cornell University) (preprint, 2022-10-13)
Field: Materials Science — Materials Chemistry

Optimal Control of Material Micro-Structures In this paper, we consider the optimal control of material micro-structures. Such material micro-structures are modeled by the so-called phase field model. We study the underlying physical structure of the model and propose a data based approach for its optimal control, along with a comparison to the control using a state of the art Reinforcement Learning (RL) algorithm. Simulation results show the feasibility of optimally controlling such micro-structures to attain desired material properties and complex target micro-structures. Reinforcement learning ; Optimal control ; Computer science ; Control (management) ; Field (mathematics) ; State (computer science) ; Phase (matter) ; Algorithm ; Mathematical optimization ; Artificial intelligence ; Mathematics ; Physics Solidification and crystal growth phenomena ; Nonlinear Dynamics and Pattern Formation
Authors: Bernardino Tirri
Source: theses.fr (ABES) (preprint, 2022-03-04)
Field: Chemistry — Physical and Theoretical Chemistry

Determination of a computational protocol for the prediction of UV-vis spectra of molecules in solution Le présent travail se concentre sur le développement et l'application de protocoles de calcul à faible coût pour prédire et étudier les caractéristiques spectrales et les transformations chimiques photoinduites des colorants en solution. Le but de notre étude est de développer des outils informatiques pour comprendre et modéliser des processus complexes qui aideront la société PILI dans son objectif de concevoir de nouveaux colorants écologiques.Brièvement, le Chapitre 1 et le Chapitre 2 se concentrent sur le sujet de la thèse et sur les méthodes. Ensuite, nous proposons trois procédures conçues pour les chromophores organiques rigides et flexibles, à savoir les anthraquinones, les indigos et les mérocyanines. Pour les deux premières classes moléculaires, nous présentons un schéma de calcul pour obtenir les couleurs de ces colorants en modélisant leurs spectres d'absorption au moyen de méthodes empiriques et non empiriques. Ce sera le sujet du Chapitre 3.Pour les colorants mérocyanines, nous essayons traiter la complexité entre la structure et les propriétés de cette classe de systèmes flexibles en utilisant une approche multi-échelle basée sur l'échantillonnage de Monte Carlo et des méthodes de structure électronique. Cette approche sera discutée au Chapitre 4.Dans le Chapitre 5, nous modélisons une réaction photochimique par interpolation linéaire de transit synchrone et nous suivons l'évolution de l'état excité en utilisant à la fois des indices basés sur la densité et des données de spin-orbite afin de décrire quantitativement le mécanisme de réaction dans le but d'améliorer la synthèse des colorants anthraquinones.Enfin, dans le Chapitre 6, nous tirons des conclusions et des perspectives.Dans l'ensemble, avec le protocole proposé, nous sommes en mesure de surmonter en partie certains défis informatiques clés pour prédire les signatures spectroscopiques des colorants industriels. Les schémas développés offrent une stratégie robuste, fiable et rentable pour la modélisation computationnelle des processus qui impliquent les états excités. Molecule ; Protocol (science) ; Spectral line ; Computational chemistry ; Chemistry ; Computer science ; Computational biology ; Analytical Chemistry (journal) ; Physics ; Chromatography ; Medicine ; Biology ; Organic chemistry ; Quantum mechanics ; Pathology Various Chemistry Research Topics ; Analytical Chemistry and Sensors ; Water Quality Monitoring and Analysis
Authors: İbrahim Güneş | Adem Çıçek | Atila Gürhan ÇELİK | Kubilay Aslantaş
Source: JOURNAL OF CHARACTERIZATION (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Effect of cryogenic treatments on the corrosion resistance and electrical conductivity of DIN 100Cr6 steel In this study, the effects of deep cryogenic treatment (DCT) and conventional heat treatment (CHT) on the corrosion resistance and electrical conductivity of DIN 100Cr6 bearing steel were investigated. For this purpose, a number of bearing steel samples were held for different times (12, 24, 36, 48, 60 h) at deep cryogenic temperatures (-145°C). The corrosion behavior was investigated with potentiodynamic polarization tests in a 3.5 wt.% NaCl solution. Both the amounts of martensite, carbide, retain austenite and the morphology of the phase constituents were influenced on the corrosion behavior of CHT and DCT heat treated steel. It was observed that the corrosion resistance decreased with the increase of the martensite percentage and the decrease in the amount of residual austenite in the cryogenic treated samples. As the martensite percentage increased, the electrical resistance of the samples increased. In addition, homogeneous distribution of carbides increased electrical conductivity Corrosion ; Electrical resistivity and conductivity ; Materials science ; Metallurgy ; Electrical resistance and conductance ; Resistance (ecology) ; Composite material ; Electrical engineering ; Engineering ; Biology Metal Alloys Wear and Properties ; Advanced materials and composites ; High Entropy Alloys Studies
Authors: Emily J. Parker | O.M. Grant | Thomas K. Reed | Michael D. Harris
Source: Pharmaceutical Sciences and Drug Design (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Design, Synthesis, and Activity of Triazole-Based Molecular Hybrids with Antistaphylococcal Properties In the context of increasing antibiotic resistance, the development of novel small molecules exhibiting selective, narrow-spectrum inhibition of bacterial-specific enzymes or proteins—with high potency and reduced adverse effects—represents a key priority in drug discovery. Accordingly, we established and executed a successful methodology for identifying new hybrid structures, particularly the relatively underexplored [2-(3-R-1H-1,2,4-triazol-5-yl)phenyl]amine derivatives. These scaffolds functi Context (archaeology) ; Potency ; Antibiotics ; Drug ; Enzyme ; Small molecule ; Bacteria Click Chemistry and Applications ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Jitto Titus
Source: Digital Archive @ GSU (article, 2022-04-13)
Field: Materials Science — Surfaces, Coatings and Films

Infrared Diagnostics on Micro and Nano Scale Structures Fourier Transform Infrared spectroscopy is used as a diagnostic tool in biological and physical sciences by characterizing the samples based on infrared light-matter interaction. In the case of biological samples, Activation of Jurkat T-cells in culture following treatment with anti-CD3 (Cluster of Differentiation 3) antibody is detectable by interrogating the treated T-cells using the Attenuated Total Reflection - Fourier Transform Infrared (ATR-FTIR) Spectroscopy technique. Cell activation was detected within 75 minutes after the cells encountered specific immunoglobulin molecules. Spectral markers noted following ligation of the CD3 receptor with anti CD3 antibody provides proof-of-concept that ATR-FTIR spectroscopy is a sensitive measure of molecular events subsequent to cells interacting with anti-CD3 Immunoglobulin G (IgG). ATR-FTIR spectroscopy is also used to screen for Colitis in chronic (Interleukin 10 knockout) and acute (Dextran Sodium Sulphate-induced) models. Arthritis (Collagen Antibody Induced Arthritis) and metabolic syndrome (Toll like receptor 5 knockout) models are also tested as controls. The marker identified as mannose uniquely screens and distinguishes the colitic from the non-colitic samples and the controls. The reference or the baseline spectrum could be the pooled and averaged spectra of non-colitic samples or the subject?s previous sample spectrum. The circular dichroism of titanium-doped silver chiral nanorod arrays grown using the glancing angle deposition (GLAD) method is investigated in the visible and near infrared ranges using transmission ellipsometry and spectroscopy. The characteristics of these circular polarization effects are strongly influenced by the morphology of the deposited arrays. Studies of optical phonon modes in nearly defect-free GaN nanowires embedded with intrinsic InGaN quantum dots by using oblique angle transmission infrared spectroscopy is described here. These phonon modes are dependent on the nanowire fill-factor, doping densities of the nanowires and the presence of InGaN dots. These factors can be applied for potential phonon based photodetectors whose spectral responses can be tailored by varying a combination of these three parameters. The optical anisotropy along the growth (c-) axis of the GaN nanowire contributes to the polarization agility of such potential photodetectors. Scale (ratio) ; Nano- ; Computer science ; Nanotechnology ; Materials science ; Geography ; Cartography ; Composite material Optical Coatings and Gratings ; Near-Field Optical Microscopy ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Kiran H. Kanekal | Joseph F. Rudzinski | Tristan Bereau
Source: The Journal of Chemical Physics (article, 2022-08-12)
Field: Materials Science — Materials Chemistry

Broad chemical transferability in structure-based coarse-graining Compared to top-down coarse-grained (CG) models, bottom-up approaches are capable of offering higher structural fidelity. This fidelity results from the tight link to a higher resolution reference, making the CG model chemically specific. Unfortunately, chemical specificity can be at odds with compound-screening strategies, which call for transferable parameterizations. Here, we present an approach to reconcile bottom-up, structure-preserving CG models with chemical transferability. We consider the bottom-up CG parameterization of 3441 C<sub>7</sub>O<sub>2</sub> small-molecule isomers. Our approach combines atomic representations, unsupervised learning, and a large-scale extended-ensemble force-matching parameterization. We first identify a subset of 19 representative molecules, which maximally encode the local environment of all gas-phase conformers. Reference interactions between the 19 representative molecules were obtained from both homogeneous bulk liquids and various binary mixtures. An extended-ensemble parameterization over all 703 state points leads to a CG model that is both structure-based and chemically transferable. Remarkably, the resulting force field is on average more structurally accurate than single-state-point equivalents. Averaging over the extended ensemble acts as a mean-force regularizer, smoothing out both force and structural correlations that are overly specific to a single-state point. Our approach aims at transferability through a set of CG bead types that can be used to easily construct new molecules while retaining the benefits of a structure-based parameterization. Parametrization (atmospheric modeling) ; Force field (fiction) ; Statistical physics ; Computer science ; Algorithm ; Chemistry ; Physics ; Artificial intelligence ; Quantum mechanics Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; Surface Chemistry and Catalysis
Authors: Xiaopu Zhang | Mengyuan Wang | Hailong Wang | Moneesh Upmanyu | John B. Boland
Source: Research Square (preprint, 2022-01-07)
Field: Materials Science — Materials Chemistry

Restructuring of emergent grain boundaries at free surfaces – an interplay between core stabilization and elastic stress generation <title>Abstract</title> Scanning tunneling microscopy and numerical calculations are used to study the structure and relaxation of grain boundaries at the surface of planar nanocrystalline copper (111) films and bicrystals. We show that the strong energetic preference for boundary cores to lie along close-packed planes introduces a restructuring that rotates adjoining grains and generates elastic stresses in the triple junction region. The interplay of this stress field and the core stabilization determines the length scale of the restructuring and controls the shape and magnitude of the displacement field around the triple junction. Depending on the in-plane angle, restructured boundaries can extend to depths of ~ 15 nm with the associated elastic stress fields extending to even greater depths. These results point to a new mechanism of boundary relaxation at surfaces that is expected to play an important role in grain coalescence and stress evolution in growing films. Restructuring ; Core (optical fiber) ; Stress (linguistics) ; Grain boundary ; Economic geography ; Business ; Materials science ; Economics ; Composite material ; Microstructure Microstructure and mechanical properties ; Microstructure and Mechanical Properties of Steels ; Metal Forming Simulation Techniques
Authors: Kristaps Saršu̅ns | Agris Be̅rziņš
Source: ChemRxiv (preprint, 2022-12-08)
Field: Materials Science — Materials Chemistry

Experimental and computational investigation of benperidol and droperidol solid solutions in different crystal structures We present an experimental and computational study of solid solution formation between structurally highly similar active pharmaceutical ingredients droperidol and benperidol in nonsolvates, dihydrates, and several solvates formed by these compounds. We demonstrate that the formation of solid solutions strongly depends on the crystal structure of the phase. In part of the structures almost complete replacement of benperidol with droperidol can be achieved, whereas in other structures the replacement is possible only up to a limited molar ratio. However, only limited replacement of droperidol with benperidol can be achieved and only in part of the structures. The solid solution formation is primarily determined by the change of intermolecular interaction energy resulted by the molecule replacement. Experimentally only structures where molecule replacement allows formation of efficient intermolecular interactions can be obtained. The results indicate that energetic requirements of intermolecular interaction changes to obtain solid solutions in nonsolvated phase are less strict than that for solvates. Intermolecular force ; Droperidol ; Molecule ; Crystal structure ; Chemistry ; Intermolecular interaction ; Solid solution ; Phase (matter) ; Crystal (programming language) ; Computational chemistry ; Crystallography ; Thermodynamics ; Chemical physics ; Organic chemistry ; Physics ; Computer science Crystallization and Solubility Studies ; Drug Solubulity and Delivery Systems ; Crystallography and molecular interactions
Authors: Maurice Retout | Zhicheng Jin | Jason Tsujimoto | Yash Mantri | Raina M. Borum | Matthew N. Creyer | Wonjun Yim | Tengyu He | Yu‐Ci Chang | Jesse V. Jokerst
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-10-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A di-arginine additive for dissociation of gold nanoparticle aggregates: A matrix-insensitive approach with applications in protease detection ABSTRACT We report the reversible aggregation of gold nanoparticle (AuNPs) assemblies via a diarginine peptide additive and thiolated PEGs (HS-PEGs). The AuNPs were first aggregated by attractive forces between the citrate-capped surface and the arginine side chains. We found that HS-PEG thiol group has higher affinity for the AuNPs surface, thus leading to redispersion and colloidal stability. In turn, there was a robust and obvious color change due to on/off plasmonic coupling. The assemblies’ dissociation was directly related to the HS-PEG structural properties such as their size or charge. As an example, HS-PEGs with a molecular weight below 1 kDa could dissociate 100% of the assemblies and restore the exact optical properties of the initial AuNPs suspension (prior to the assembly). Surprisingly, the dissociation capacity of HS-PEGs was not affected by the composition of the operating medium and could be performed in complex matrices such as plasma, saliva, bile, urine, cell lysates or even sea water. The high affinity of thiols for the gold surface encompasses by far the one of endogenous molecules and is thus favorized. Moreover, starting with AuNPs already aggregated ensured the absence of background signal as the dissociation of the assemblies was far from spontaneous. Remarkably, it was possible to dry the AuNPs assemblies and to solubilize them back with HS-PEGs, improving the colorimetric signal generation. We used this system for protease sensing in biological fluid. Trypsin was chosen as model enzyme and highly positively charged peptides were conjugated to HS-PEG molecules as cleavage substrate. The increase of positive charge of the HS-PEG-peptide conjugate quenched the dissociation capacity of the HS-PEG molecules which could only be restored by the proteolytic cleavage. Picomolar limit of detection was obtained as well as the detection in saliva or urine. TOC Chemistry ; Colloidal gold ; Dissociation (chemistry) ; Nanoparticle ; PEG ratio ; Protease ; Conjugated system ; Molecule ; Surface plasmon resonance ; Biophysics ; Chromatography ; Nanotechnology ; Enzyme ; Organic chemistry ; Materials science ; Polymer Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Nanocluster Synthesis and Applications
Authors: Lei Yu | Xinjun Hu | Jiahong Zhang | Songcai Yan | Qinyuan Xue | Xiaoyan Ma | Jianping Tian | Man Chen | Dan Huang
Source: Research Square (preprint, 2022-04-01)
Field: Chemistry — Analytical Chemistry

Rapid on fast resolution of multi-grain mixed broken particles combined with optimization algorithm and VIS-hyperspectral imaging technology Abstract In this study, the optimization algorithm was combined with the visible light hyperspectral imaging technology to distinguish the multi-grain broken grain varieties and determine their mixing ratio. The Otsu method combined with the watershed algorithm was used to extract the ROI spectral reflectance of the sample particles, DBSCAN-MD was used to remove outliers, IVSO-CARS was used to extract the characteristic wavelength, establish four identification models (PNN, GRNN, BPNN, RBFNN) based on full wavelength and characteristic wavelength. Then input three sets of mixed samples from the outside to verify the effect of the BPNN model trained by 7 different kernel functions. The results show that the BPNN model trained with the One Step Secant function has the best effect, and the average recognition accuracy of the three groups of samples is 99%. Therefore, this method can realize the rapid identification and research of multigrain and multigrain, and determine the mixing ratio. Hyperspectral imaging ; Outlier ; Pattern recognition (psychology) ; Artificial intelligence ; Computer science ; Wavelength ; Identification (biology) ; Mixing (physics) ; Kernel (algebra) ; Algorithm ; Biological system ; Materials science ; Mathematics ; Physics Spectroscopy and Chemometric Analyses ; Bee Products Chemical Analysis ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Yanyan Liu | Xi Xie | Zengqian Liu | Qin Yu | Xuegang Wang | Qing Jia | Zhefeng Zhang | Rui Yang | Robert O. Ritchie
Source: Research Square (preprint, 2022-07-29)
Field: Materials Science — Materials Chemistry

Strong and tough Mg-MAX phase composites with nacre-like lamellar and brick-and-mortar architectures Composite material ; Mortar ; Lamellar structure ; Materials science ; Brick ; Brick and mortar ; Phase (matter) ; Computer science ; Chemistry ; World Wide Web MXene and MAX Phase Materials ; Bone Tissue Engineering Materials ; Calcium Carbonate Crystallization and Inhibition