jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Andrea Alù | Michele Cotrufo | Sedigheh Esfahani | Dmitriy Korobkin
Source:  (preprint, 2024-03-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Temporal Signal Processing with Nonlocal Optical Metasurfaces Nonlocal metasurfaces have recently enabled an ultra-compact, low-power and high-speed platform to perform analog image processing. While several computational tasks have been demonstrated based on this platform, most of the previous studies have focused only on spatial operations, such as spatial differentiation and edge detection. Here, we demonstrate that metasurfaces with temporal nonlocalities – that is, with a tailored dispersive response – can be used to implement time-domain signal processing in deeply subwavelength footprints. In particular, we show a passive metasurface performing first-order differentiation of input signals with high-fidelity and high-efficiency. We also demonstrate that this approach is prone to scalability and cascaded computation. Our work paves the way to a new generation of ultra-compact, passive devices for all-optical computation, with applications in neural networks and neuromorphic computing. SIGNAL (programming language) ; Signal processing ; Computer science ; Physics ; Telecommunications Metamaterials and Metasurfaces Applications ; Indoor and Outdoor Localization Technologies ; Millimeter-Wave Propagation and Modeling
Authors: Yudong Mao | Shouyu Liu | Jiying Liu | Mingzhi Yu | Xinwei Li | Moon Keun Kim | Kaimin Yang
Source: Buildings (article, 2024-01-13)
Field: Materials Science — Materials Chemistry

Phonon Transport Characteristics of Nano-Silicon Thin Films Irradiated by Ultrafast Laser under Dispersion Relation The gray model simplifies calculations by ignoring phonon polarization, but sacrifices a certain level of computational accuracy. In effect, the frequency and wavevector of phonons form complex polarization patterns, which means their propagation modes and vibrational directions have different influences. Therefore, based on the phonon dispersion relations in silicon, the lattice Boltzmann method is used to analyze the phonon transport characteristics in nano-silicon films under ultrafast laser excitation. The results show that the total energy density distribution obtained by superimposing acoustic and optical branches exhibits multiple wave-like behaviors. Among them, the acoustic branch has excellent transfer capability, dominating the rate at which the total energy density reaches a steady state distribution, while the optical branch has stronger heat capacity characteristics, with a greater impact on the peak value of the total energy density. When the heat transfer approaches a steady state, the longitudinal optical branch surprisingly contributes up to 52.73%. This indicates that the often-neglected optical phonons should also receive sufficient attention. Additionally, compared to the results of the gray model, it is found that the dispersion model is preferred when more attention is paid to the propagation characteristics during phonon transport. Phonon ; Dispersion relation ; Boltzmann equation ; Materials science ; Laser ; Silicon ; Polarization (electrochemistry) ; Condensed matter physics ; Ultrashort pulse ; Optics ; Optoelectronics ; Physics ; Quantum mechanics Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; Photoacoustic and Ultrasonic Imaging
Authors: Han‐ul Kim | Myeong Seon Jeong | Mi Young An | Yoon Ho Park | Sun Hee Park | Sang J. Chung | Yoon-Sun Yi | Sangmi Jun | Hyun Suk Jung
Source: Research Square (preprint, 2024-02-07)
Field: Materials Science — Materials Chemistry

Comparative Analysis of Symmetry Parameters in the E2 inner core of the pyruvate dehydrogenase complex Pyruvate dehydrogenase complex ; Symmetry (geometry) ; Core (optical fiber) ; Physics ; Chemistry ; Mathematics ; Biochemistry ; Enzyme ; Optics ; Geometry Enzyme Structure and Function ; Biochemical Acid Research Studies ; Biochemical and Molecular Research
Authors: Yingtong Lin | Yuhan Zhu | Feng Wang | Yuchen Cai | Zhengqiao Li | Shu‐Hui Li | Xueying Zhan | Jun He | Chao Jiang | Zhenxing Wang
Source: Advanced Physics Research (article, 2024-12-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High‑Temperature Image Pre‐Processing Based on ε‐Ga<sub>2</sub>O<sub>3</sub> Photo‐Synapses Abstract The era of big data has brought about substantial challenges in terms of power consumption and communication bandwidth. Edge‐based neuromorphic computing with data pre‐processing can help alleviate these burdens and enhance overall system efficiency. However, existing neuromorphic devices are typically limited to operation at room temperature, restricting their applications in extreme environments. Here, the use of wide‐bandgap ε‐Ga 2 O 3 photo‐synapses as image pre‐processors is demonstrated, even at temperatures as high as 650 K. This is possible because of the high‐quality ε‐Ga 2 O 3 epitaxial films, which exhibit angstrom‐level surface roughness, as evidenced by the highly uniform 152 photodetector devices. These devices show enhanced photo‐synaptic behavior at elevated temperatures, enabling high‐temperature image compression capability. The 4 × 4‐pixel images are compresed into 4 × 1 vectors, achieving an image recognition accuracy of 100% at 650 K. This work demonstrates the potential of ε‐Ga 2 O 3 artificial synapses for extremely high‐temperature computing. Neuromorphic engineering ; Bandwidth (computing) ; Pixel ; Materials science ; Computer science ; Optoelectronics ; Image processing ; Enhanced Data Rates for GSM Evolution ; Photodetector ; Surface finish ; Image compression ; Artificial neural network ; Artificial intelligence ; Image (mathematics) ; Telecommunications Ga2O3 and related materials ; Advanced Memory and Neural Computing ; Transition Metal Oxide Nanomaterials
Authors: Francesco Coppola | Roya Jafari | Katherine D. McReynolds | Petr Král
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-08-02)
Field: Chemistry — Organic Chemistry

Sulfoglycodendron Antivirals with Scalable Architectures and Activities Many viruses initiate their cell-entry by binding their multi-protein receptors to human heparan sulfate proteoglycans (HSPG) and other molecular components present on cellular membranes. These viral interactions could be blocked and the whole viruses could be eliminated by suitable HSPG-mimetics providing multivalent binding to viral protein receptors. Here, large sulfoglycodendron HSPG-mimetics of different topologies, structures, and sizes were designed to this purpose. Atomistic molecular dynamics simulations were used to examine the ability of these broad-spectrum antivirals to block multi-protein HSPG-receptors in HIV, SARS-CoV-2, HPV, and dengue viruses. To characterize the inhibitory potential of these mimetics, their binding to individual and multiple protein receptors was examined. In particular, vectorial distributions of binding energies between the mimetics and viral protein receptors were introduced and calculated along the simulated trajectories. Space-dependent residual analysis of the mimetic-receptor binding was also performed. This analysis revealed detail nature of binding between these antivirals and viral protein receptors, and provided evidence that large inhibitors with multivalent binding might act like a molecular glue initiating the self-assembly of protein receptors in enveloped viruses. Scalability ; Computer science ; Computer architecture ; Business ; Operating system Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Influenza Virus Research Studies
Authors: Sabina Begum Choudhury | Monjur Ahmed Laskar | Abhishek Chowdhury | Anupam Das Talukdar | Manabendra Dutta Choudhury
Source: Journal Of Advanced Zoology (article, 2024-02-10)
Field: Chemistry — Organic Chemistry

Computational Approach To Evaluate The Potential Of Some Phytocompounds Of Flacourtia Jangomas Against Udp-Glf Enzyme Of Mycobacterium Tuberculosis (Mtb) The ongoing usage of natural products since time immemorial has resulted in several beneficial medications derived from plant sources. Flavonoids are well known for their anti-bacterial role against a wide range of micro-organisms. Among them Mycobacterium tuberculosis (Mtb) is the bacterial agent, which is known to cause tuberculosis disease. Tuberculosis is considered as a worldwide health issue causing a wide range of morbidity and mortality every year. Due&nbsp;to&nbsp;the&nbsp;many&nbsp;challenges&nbsp;faced&nbsp;by&nbsp;the&nbsp;current&nbsp;treatment&nbsp;regimen,&nbsp;there is&nbsp;a&nbsp;need&nbsp;for new anti-tuberculosis drugs&nbsp;that&nbsp;have&nbsp;safety&nbsp;benefits. A vast range of natural compounds from different plant varieties were reported to be effective against M.tuberculosis in experimental conditions. In the current study, we have taken into consideration Mtb’s UDP-glf enzyme keeping in view the complexity of Mtb cell wall. As ligands, natural compounds obtained from the Flacourtia jangomas were used. This work mainly focuses on in silico methods and tools comprising molecular docking, QSAR, ADME/Tox profiling and molecular dynamics simulation of the suitable compound. The study indicated that among all the phytocompounds studied; mainly quercetin shows effective and better results compared to others which is supported by other findings too. In vitro and in vivo study with quercetin in relation to Mtb UDP-glf may provide forth insight for its applicability in controlling tuberculosis. Mycobacterium tuberculosis ; Tuberculosis ; Microbiology ; Enzyme ; Chemistry ; Biology ; Medicine ; Biochemistry ; Pathology Plant-Derived Bioactive Compounds ; Advances in Cucurbitaceae Research ; Food Science and Nutritional Studies
Authors: Eun Oh | Maxwell D. Gregoire | Adam T. Black | K. Jeramy Hughes | Paul D. Kunz | Michael Larsen | Jean Lautier‐Gaud | Jongmin Lee | Peter Schwindt | Sara Mouradian | Frank A. Narducci | C. A. Sackett
Source: arXiv (Cornell University) (preprint, 2024-06-30)
Field: Chemistry — Physical and Theoretical Chemistry

A Perspective on Quantum Sensors from Basic Research to Commercial Applications Quantum sensors represent a new generation of sensors with improved precision, accuracy, stability, and robustness to environmental effects compared to their classical predecessors. After decades of laboratory development, several types of quantum sensors are now commercially available or are part-way through the commercialization process. This article provides a brief description of the operation of a selection of quantum sensors that employ the principles of atom-light interactions and discusses progress toward packaging those sensors into products. This article covers quantum inertial and gravitational sensors, including gyroscopes, accelerometers, gravimeters, and gravity gradiometers that employ atom interferometry, nuclear magnetic resonance gyroscopes, atomic and spin-defect magnetometers, and Rydberg electric field sensors. Perspective (graphical) ; Quantum ; Computer science ; Physics ; Quantum mechanics ; Artificial intelligence Various Chemistry Research Topics
Authors: Shipra Tiwari | Pramod Sharma | Shoyab Ali
Source: Research Square (preprint, 2024-07-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metamaterial Parameter Estimation by Machine Learning Method Metamaterial ; Estimation ; Estimation theory ; Computer science ; Machine learning ; Artificial intelligence ; Algorithm ; Physics ; Optics ; Engineering ; Systems engineering Metamaterials and Metasurfaces Applications ; Antenna Design and Analysis ; Advanced Antenna and Metasurface Technologies
Authors: Zhichao Yang | Hongda Li | Siyuan He | Ruiting Feng | Yumu Liu
Source: Scientia Sinica Chimica (article, 2024-03-26)
Field: Chemistry — Analytical Chemistry

Research progress in chemometrics in the detection of explosive residues <p indent="0mm">Explosive lethality covert explosion scene investigation usually relies on the examination of explosive residues to provide direction and clues for the investigation. Based on the solution to the demand for large quantities of data generated by the examination of explosive residues, chemometrics has been recognized in a court of law as a powerful tool for the scientific interpretation and optimization of analytical methods. A detailed description of the various chemometrics methods and the application of combining chemometrics to the examination of explosive residues in explosive cases, combined with modern instrumental analysis technology, can significantly improve the efficiency of the examination and identification in order to promote further research and application of chemometrics in explosive residues. In the future, chemometrics combined with artificial intelligence (AI) methods can greatly promote the development of the field of explosive residue testing, thereby improving the efficiency and accuracy of identification, and will have a far-reaching impact on the investigation, prevention and handling of explosion cases. Computer science Spectroscopy and Chemometric Analyses
Authors: Iryna Knysh | Filippo Lipparini | Aymeric Blondel | Ivan Duchemin | Xavier Blase | Pierre‐François Loos | Denis Jacquemin
Source: arXiv (Cornell University) (preprint, 2024-07-12)
Field: Chemistry — Physical and Theoretical Chemistry

Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/$GW$ and Wave Function Methods To expand the QUEST database of highly-accurate vertical transition energies, we consider a series of large organic chromogens ubiquitous in dye chemistry, such as anthraquinone, azobenzene, BODIPY, and naphthalimide. We compute, at the CC3 level of theory, the singlet and triplet vertical transition energies associated with the low-lying excited states. This leads to a collection of more than 120 new highly-accurate excitation energies. Subsequently, we employ these reference values to benchmark a series of lower-order wave function approaches, including the popular ADC(2) and CC2 schemes, as well as time-dependent density-functional theory (TD-DFT), both with and without applying the Tamm-Dancoff approximation (TDA). At the TD-DFT level, we evaluate a large panel of global, range-separated, local, and double hybrid functionals. Additionally, we assess the performance of the Bethe-Salpeter equation (BSE) formalism relying on both $G_0W_0$ and ev$GW$ quasiparticle energies evaluated from various starting points. It turns out that CC2 and ADC(2.5) are the most accurate models amongst those with respective $\mathcal{O}(N^5)$ and $\mathcal{O}(N^6)$ scalings with system size. In contrast, CCSD does not outperform CC2. The best performing exchange-correlation functionals include BMK, M06-2X, M06-SX, CAM-B3LYP, $ω$B97X-D, and LH20t, with average deviations of approximately 0.20 eV or slightly below. Errors on vertical excitation energies can be further reduced by considering double hybrids. Both SOS-$ω$B88PP86 and SOS-$ω$PBEPP86 exhibit particularly attractive performances with overall quality on par with CC2, whereas PBE0-DH and PBE-QIDH are only slightly less efficient. BSE/ev$GW$ calculations based on Kohn-Sham starting points have been found to be particularly effective for singlet transitions, but much less for their triplet counterparts. Benchmarking ; Chromophore ; Excitation ; Function (biology) ; Physics ; Materials science ; Quantum mechanics ; Business Photochemistry and Electron Transfer Studies
Authors: Slamet Widodo | Ansari Saleh Ahmar | Mohamad Solahudin
Source: Jurnal Keteknikan Pertanian (article, 2024-12-31)
Field: Chemistry — Analytical Chemistry

Nondestructive Prediction of Brix Value in Sugarcane Based of Portable NIR Spectroscopy The quality of sugarcane in the plantation is the most important information for farmers and sugar factories for assessing the maturity of sugarcane and determining the optimal harvest schedule. The brix value is used as a quality index in the sugar industry and is an important parameter for the evaluation of cane quality and maturity. Traditional methods of determining brix involve time-consuming and labor-intensive processes, often involving destructive sampling. To overcome these challenges, this study proposes a non-destructive approach using portable near-infrared (NIR) spectroscopy to predict the sugar content in sugarcane stalks. The main objective of this study was to develop a nondestructive prediction model for the brix value in sugarcane using portable NIR spectroscopy. Data processing involved two models: Partial Least Squares (PLS) and an Artificial Neural Network (ANN), along with various data pre-treatment techniques. The PLS model showed an improvement in prediction accuracy with data pre-treatment, especially with the Savitzky-Golay method (R2 = 0.755, RMSEP = 1.22%, RMSEP = 1.43%, CV = 6.13%, and RPD = 2.02). In addition, the ANN model combined with Principal Component Analysis (PCA) showed high predictive performance when sugarcane was 11 months old (R2 = 0.797, RMSEC = 0.56%, RMSEP = 0.87%, CV = 3.04%, and RPD = 2.96). Brix ; Spectroscopy ; Value (mathematics) ; Materials science ; Computer science ; Environmental science ; Artificial intelligence ; Machine learning ; Chemistry ; Food science ; Physics ; Astronomy ; Sugar Spectroscopy and Chemometric Analyses
Authors: Cheng-Kun Wang | Peng Zhao | Jiale Yang
Source: BioResources (article, 2024-03-27)
Field: Chemistry — Organic Chemistry

Effect of wood surface finish on wood species classification using spectral reflectance Wood species can be classified by spectral reflectance. It is unclear whether finish coated on the wood surface affects the accuracy of wood species classification. This paper focused on this issue, using the spectral reflectance of 8 different kinds of finish for wood species classification. The spectral reflectance of wood surface coated with finish was modified by the transfer model in order to reduce the effect of finish on classification accuracy. The experimental results show that it is not feasible to use the spectral reflectance of wood samples coated with finish directly to classify wood species; the best classification accuracy using the eight finishes was 30%. After correcting the spectrum of wood samples coated with finishes with the direct standardization (DS) transfer model, the classification accuracy of the near-infrared (NIR) spectrum was close to that of the original spectrum without finish. However, the visible/near-infrared (VIS/NIR) spectrum did not achieve a good classification effect after correction with the DS transfer model. Reflectivity ; Materials science ; Remote sensing ; Composite material ; Surface (topology) ; Pulp and paper industry ; Environmental science ; Optics ; Geology ; Geometry ; Engineering ; Mathematics Wood and Agarwood Research ; Remote Sensing and LiDAR Applications ; Industrial Vision Systems and Defect Detection
Authors: Michael Owusu | Humphrey Darkeh Assem | Theophilus Aquinas Ossei-Anto | Frank Owusu Ansah | Godfred Darko
Source: Creative Education (article, 2024-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Challenges in Understanding the Redox Reaction Concept among Level 200 Students in Science Colleges of Education in Ghana This study examines the common challenges and misconceptions pre-service teachers face in understanding redox reactions within electrochemistry. It also explores the effects of different instructional methods, comparing traditional lecture-based approaches with innovative strategies like problem-based learning. The study utilized a mixed methods approach, incorporating both qualitative and quantitative data. This methodology is effective in improving inferences and minimizing bias associated with single-method studies. The study aimed to address pre-service teachers’ challenges in redox reactions by using a mixed method sequential explanatory design. This design involved first collecting and analyzing quantitative data, followed by qualitative data collection and analysis. The purpose of this design was to use qualitative findings to clarify and interpret quantitative results. In the quantitative phase, a diagnostic test for reduction-oxidation reactions (RORDT) was administered to identify and categorize challenges, followed by a questionnaire. The qualitative phase involved one-on-one interviews to explore the reasons behind these challenges. This approach was specifically tailored to study and find solutions for common redox reaction challenges among pre-service teachers in Ghana’s Colleges of Education. After the quantitative analysis, students with various performance levels were interviewed to gain deeper insights into their reasoning. This study identifies the common difficulties in writing chemical equations, comprehending half-reactions, and the functions of salt bridges. Contributing factors to these misconceptions include language barriers, rote learning, and inadequate foundational knowledge coupled with ineffective teaching strategies. The findings underscore the importance of constructivist theories in addressing these educational challenges, emphasizing active learning, collaboration, and reflective thinking to enhance comprehension. This study contributes to the development of pedagogical content knowledge among chemistry educators, aiming to improve teaching practices and student outcomes in electrochemistry. Redox ; Mathematics education ; Science education ; Chemistry ; Pedagogy ; Psychology ; Engineering physics ; Physics ; Inorganic chemistry Various Chemistry Research Topics
Authors: Andrew R. M. Michael | B.C. do Amaral | Kallie L. Ball | Kristen H. Eiriksson | David C. Schriemer
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-03-30)
Field: Chemistry — Spectroscopy

Cell fixation improves performance of <i>in situ</i> crosslinking mass spectrometry while preserving cellular ultrastructure Abstract Crosslinking mass spectrometry (XL-MS) has the potential to map the interactome of the cell with high resolution and depth of coverage. However, current in vivo XL-MS methods are hampered by crosslinkers that demonstrate low cell permeability and require long reaction times. Consequently, interactome sampling is not high and long incubation times can distort the cell, bringing into question the validity any protein interactions identified by the method. We address these issues with a fast formaldehyde-based fixation method applied prior to the introduction of secondary crosslinkers. Using human A549 cells and a range of reagents, we show that 4% formaldehyde fixation with membrane permeabilization preserves cellular ultrastructure and simultaneously improves reaction conditions for in situ XL-MS. Protein labeling yields can be increased even for nominally membrane-permeable reagents, and surprisingly, formaldehyde does not compete with conventional amine-reactive crosslinking reagents. Prefixation with permeabilization uncouples cellular dynamics from crosslinker dynamics, enhancing control over crosslinking yield and permitting the use of any chemical crosslinker. In situ ; Ultrastructure ; Mass spectrometry ; Fixation (population genetics) ; Chemistry ; Cell ; Biomedical engineering ; Biophysics ; Cell biology ; Biology ; Biochemistry ; Chromatography ; Anatomy ; Medicine Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Molecular Biology Techniques and Applications