jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Andrés Veléz Echeverry | Anna Fabijańska | Cassiana Alves Ferreira | Thonny B. Centeno | Victor Hugo Cobden | Janet G. Inga | Daniel Gamarra | Mário Tomazello-Filho
Source: Research Square (preprint, 2022-08-26)
Field: Chemistry — Organic Chemistry

Timber species automatic identification from Peru Amazonia images using lightweight neural networks Abstract The correct identification of timber species is a complicated task for the wood industry and government institutions regulating the different laws that ensure legal and transparent commerce. Currently, experts perform this process using the organoleptic characteristics of the wood. However, the methodology used is time-consuming and limited to environmental conditions. Moreover, it has a scalability issue since acquiring this specific knowledge and experience has a slow learning curve. On the other hand, deep learning models have evolved as possible solutions for process automation. Therefore, this paper explores convolutional neural network models suited to run on edge devices. The present study created a database with 25k images of 25 timber species from the Peruvian Amazon. We trained-validated multiple lightweight models (less than 5M). The experiments were made using a repeated stratified k-fold cross-validation approach to estimate the performance of the classifiers. The experiments show that the best model has an F1 score metric of 99.90\% and 58ms latency using 561k parameters. Furthermore, the created model showed an excellent ability to identify species, opening up space for future integration with mobile applications, which helps minimize the time spent and the identification errors on timber identification carried out by experts on control points. Amazon rainforest ; Identification (biology) ; Artificial neural network ; Deep neural networks ; Artificial intelligence ; Computer science ; Geography ; Pattern recognition (psychology) ; Computer vision ; Biology ; Ecology Wood and Agarwood Research ; Remote Sensing and LiDAR Applications ; African Botany and Ecology Studies
Authors: Vladislav Efremkin
Source: theses.fr (ABES) (preprint, 2022-12-13)
Field: Materials Science — Materials Chemistry

L'étude des effets quantiques nucléaires dans les solides isolants par la méthode de chemin intégrale Monte-Carlo Historically, the motion of crystal lattice was treated from the perspective of classical mechanics. However, the nuclear quantum effects (NQE), namely zero-point energy and tunneling through the potential barrier, can alter drastically the behaviour of a crystal. One can study these effects by using path-integral Monte-Carlo techniques. This approach, however, poses certain difficulties. Computing the imaginary time correlation functions for the operators of interest, one is then required to perform analytical continuation to real times. In addtion, the transformation to the frequency space is often desired, in particular for the comparison with experiment. This inversion, however, is ill-defined and requires a careful treatment. In the present work we address these questions and indicate the possible way around for the inversion problem which is suitable for various calculation schemes. We demonstrate the utility of this approach on several simple oscillator-like models.Using this machinery, we turn our attention to the analysis of the NQE in a crystal. They are of particular importance for the different transport properties: unlike metals, the transport in semiconductors and insulators is governed by the vibrations of the crystal lattice, which are described by the normal modes. In the real crystal the modes interact and scatter with each other which shows in their lifetime and, ultimately, leads to the finite heat conductance. We demonstrate that the presence of NQE alters the temperature behaviour of each mode along with it's decay rate. We also study the corresponding changes in the heat conductances in comparisson to the classical predictions. Monte Carlo method ; Path integral Monte Carlo ; Quantum Monte Carlo ; Path integral formulation ; Statistical physics ; Path (computing) ; Physics ; Quantum ; Mathematics ; Computer science ; Quantum mechanics ; Statistics Graphite, nuclear technology, radiation studies ; Nuclear reactor physics and engineering ; Radiation Shielding Materials Analysis
Authors: Mayukh Chakrabarti | L. Mario Amzel | Albert Y. Lau
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-10-17)
Field: Chemistry — Spectroscopy

NIS metastable intermediates provide insights into conformational transition between principal thermodynamic states ABSTRACT The Sodium/Iodide Symporter (NIS), a thirteen-helix transmembrane protein found in the thyroid and other tissues, transports iodide, a required constituent of thyroid hormones T3 and T4. Despite extensive experimental information and clinical data, structural details of the intermediate microstates comprising the conformational transition of NIS between its inwardly and outwardly open states remain unresolved. We present data from a combination of enhanced sampling and transition path molecular dynamics (MD) simulations that elucidate the nature of the principal intermediate states comprising the transition between the inwardly and outwardly open metastable states of fully bound and unbound NIS under an enforced ionic gradient. Our findings suggest that in both the absence and presence of bound physiological ions, NIS principally occupies a proximally inward to inwardly open state, whereas when fully bound, it also occupies a rare but thermodynamically favorable ‘inward occluded’ state. The results of this work provide novel insight into the populations of NIS intermediates and the free energy landscape comprising the conformational transition, adding to a mechanistic understanding of NIS ion transport. Moreover, the knowledge gained from this approach can serve as a basis for studies of NIS mutants to target therapeutic interventions. Abstract Figure For Table of Contents Only Symporter ; Chemistry ; Metastability ; Iodide ; Isomerization ; Molecular dynamics ; Energy landscape ; Transition state ; Crystallography ; Chemical physics ; Biophysics ; Computational chemistry ; Biochemistry ; Catalysis ; Biology ; Inorganic chemistry Mass Spectrometry Techniques and Applications ; Protein Structure and Dynamics ; Molecular Sensors and Ion Detection
Authors: E. P. Shevchuk | В. А. Плотников | С. В. Макаров
Source: Izvestiya Ferrous Metallurgy (article, 2022-03-17)
Field: Materials Science — Materials Chemistry

Features of formation of diffusion zone obtained on steel 20 by boriding in induction furnace The article presents data on studies of iron borides synthesis during induction heating to 1000 °C for 5 min of steel 20 samples with a coating from a charge containing Fe – H 3 BO 3 . Content of boric acid in the charge varied from 25 to 75 % wt. Charge in the experiments could be diluted with a solution of liquid glass in water with addition of small amount of ammonium hydroxide and coal. Study of the surface layer microhardness showed that during saturation of the surface layer of carbon steel 20 with boron, a macroscopically extensive diffusion zone 900 – 1000 μm in size is formed, in which the boride content gradually decreases when moving deeper into the matrix. Such a size of the diffusion zone indicates an anomalously high mass transfer during boriding of steel 20. Indeed, the calculated diffusion coefficient during boriding under induction conditions (about 1.35·10 –9 m 2 /s) is two orders of magnitude higher than the diffusion coefficient in the classical boriding. X-ray studies showed that, under the considered conditions, Fe 2 B and FeB borides are synthesized, and a solid solution of boron in α­iron is also formed. An analysis of phase composition of the diffusion zone structural components indicates that, from the surface to the matrix, formation of boride phases occurs in the following sequence: FeB → Fe 2 B → (α­phase + B) → base metal. Microstructure of the diffusion zone consists of more or less pronounced layers consisting of FeB and Fe 2 B boride phases. On the whole, especially deep-ying regions of the diffusion zone are a composite material consisting of plastic α-phase and iron boride crystals. Crystals in FeB and Fe 2 B in the layer are oriented mainly perpendicular to the diffusion front. Perhaps, this is due to the rapid predominant growth of the boride phase under conditions of high diffusion mobility of boron atoms in one direction and hindered in others. Boriding ; Boride ; Materials science ; Boron ; Diffusion ; Metallurgy ; Diffusion layer ; Microstructure ; Phase (matter) ; Indentation hardness ; Analytical Chemistry (journal) ; Layer (electronics) ; Composite material ; Chemistry ; Thermodynamics Metal Alloys Wear and Properties ; Surface Treatment and Coatings ; Metallurgical Processes and Thermodynamics
Authors: Rizayu Wulandari | Sri Rahayoe | Hanim Zuhrotul Amanah | Hilda Maya Sintia Dewi
Source: Advances in biological sciences research/Advances in Biological Sciences Research (article, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

Simultaneous Heat and Mass Transfer Analysis on the Drying Process of Coconut Palm Sugar Using Air-oven Dryer Heat and mass transfer occurred simultaneously during the drying process.Therefore, the drying rate of coconut palm sugar was evaluated by analyzing heat and mass transfer simultaneously using the Runge-Kutta method.In this study, three different temperatures and three various drying loads were carried out to develop a prediction model of moisture content by determining the constant drying rate value.The result showed that the drying rate decreased significantly at the drying temperature of 80 o C according to the drying load, ranging from 1.36 to 0.32 h -1 .However, the load of the dryer only causes a slight decrease in drying rate at 60 o C. Furthermore, the developed model based on the simultaneous heat and mass transfer analysis can predict the moisture content of the sample effectively, with the value of correlation coefficient (R 2 ) over 0.97. Palm ; Sugar ; Pulp and paper industry ; Process (computing) ; Mass transfer ; Cocos nucifera ; Process engineering ; Waste management ; Environmental science ; Food science ; Chemistry ; Horticulture ; Computer science ; Engineering ; Chromatography ; Biology Coconut Research and Applications ; Natural Products and Biological Research ; Spectroscopy and Chemometric Analyses
Authors: Théo Falgarone | Étienne Villain | François Richard | Zarifa Osmanli | Andrey V. Kajava
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-12-17)
Field: Chemistry — Spectroscopy

Census of exposed aggregation-prone regions in proteomes ABSTRACT Loss of solubility usually leads to the detrimental elimination of protein function. In some cases, the protein aggregation is also required for beneficial functions. Given the duality of this phenomenon, it remains a fundamental question how natural selection controls the aggregation. The exponential growth of genomic sequence data and recent progress with in silico predictors of the aggregation allows approaching this problem by a large-scale bioinformatics analysis. Most of the aggregation-prone regions are hidden within the 3D structures and, therefore, they cannot realize their potential to aggregate. Thus, the most realistic census of the aggregation prone regions requires crossing aggregation prediction with information about the location of the natively unfolded regions. This allows us to detect so-called “Exposed Aggregation-prone Regions” (EARs). Here, we analyzed the occurrence and distribution of the EARs in 76 full reference proteomes from the three kingdoms of life. For this purpose, we used a bioinformatics pipeline, which provides a consensual result based on several predictors of aggregation. Our analysis revealed a number of new statistically significant correlations about the presence of EARs in different organisms, their dependence on protein length, cellular localizations, co-occurrence with short linear motifs, and the level of protein expression. We also obtained a list of proteins with the conserved aggregation-prone sequences for further experimental tests. Insights gained from this work led to a deeper understanding of the functional and evolutionary relations of the protein aggregation. Protein aggregation ; Proteome ; Data aggregator ; Family aggregation ; Computer science ; Function (biology) ; Aggregate (composite) ; Computational biology ; Biology ; Evolutionary biology ; Bioinformatics ; Genetics ; Population ; Medicine Advanced Proteomics Techniques and Applications ; Biotin and Related Studies ; Protein Structure and Dynamics
Authors: Turab Lookman | Alejandro López‐Bezanilla
Source: Patterns (article, 2022-11-01)
Field: Materials Science — Materials Chemistry

What can data science tell us about finding new superconductors? Can data science guide researchers toward understanding superconductivity or discover new superconductors? We examine this question in light of a study in this issue of <i>Patterns</i> by Liu et al., who find that the superconducting transition temperature and certain computed energy intervals of the valence band are correlated. Superconductivity ; Physics ; Cooper pair ; Condensed matter physics ; Disappointment ; Engineering physics ; Psychology Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; scientometrics and bibliometrics research
Authors: Jean‐Marc Nuzillard
Source: ChemRxiv (preprint, 2022-06-21)
Field: Chemistry — Spectroscopy

Structural dereplication of natural products by means of carbon-13 nuclear magnetic resonance data. The present article reports the creation and usage of a general natural product database for structural dereplication of natural products. This database, acd_lotusv7, is based on the LOTUS natural products database as the unique source of chemical structures. Database construction and use for dereplication relies on the commercial ACD/Labs C+H Predictor and DB software. The linkage of each natural compound with a Wikidata resource identifier accelerates the access to the primary literature data such as biologic origin and bibliographic references. Natural product ; Identifier ; Linkage (software) ; Computer science ; Natural (archaeology) ; Resource (disambiguation) ; Database ; Chemistry ; Geography Molecular spectroscopy and chirality ; Metabolomics and Mass Spectrometry Studies
Authors: Pengpeng Cheng | Jianping Wang | Xianyi Zeng | Pascal Bruniaux | Daoling Chen
Source: Research Square (preprint, 2022-09-29)
Field: Materials Science — Polymers and Plastics

Research and Intelligent Prediction of Tight-fitting Sportswear Comfort Computer science ; Artificial intelligence Textile materials and evaluations ; Thermoregulation and physiological responses ; Infrared Thermography in Medicine
Authors: E.M. Pritotskii | A.P. Pritotskaya | M. A. Pankov
Source: Computer Optics (article, 2022-04-01)
Field: Materials Science — Materials Chemistry

Model of a multilayer coating for an artificial optical synapse Optical characteristics of germanium telluride (GeTe) thin films in multilayer structures are calculated. A model of a multilayer optical coating with a four-level transmission coefficient is developed. Based on the calculated data, thickness values are determined at which the transmittance change is greatest for 1550-nm modulated optical radiation. Experimental samples coated with antireflection GeTe films are synthesized and their optical transmission characteristics are investigated. Combinations of parameters of the multilayer structures for the implementation of contrast transmittance levels are determined. The results of the study represent the implementation of a multilevel artificial optical synapse for neuromorphic processors. Transmittance ; Materials science ; Germanium ; Transmission (telecommunications) ; Coating ; Optoelectronics ; Neuromorphic engineering ; Optics ; Transmission coefficient ; Thin film ; Artificial neural network ; Computer science ; Silicon ; Nanotechnology ; Telecommunications ; Physics ; Artificial intelligence Phase-change materials and chalcogenides ; Advanced Memory and Neural Computing ; Photoreceptor and optogenetics research
Authors: Song Xin-yuan | Deng Chuang
Source: arXiv (Cornell University) (preprint, 2022-08-17)
Field: Materials Science — Materials Chemistry

Driving force induced transition in thermal behavior of grain boundary migration in Ni Grain boundary (GB) migration exhibits intriguing anti-thermal behavior (or non-Arrhenius behavior), with the temperature and driving force playing crucial roles. Through atomistic simulations on nickel bicrystals, we investigate the change in GB mobility with variations in both temperature and driving force. Our results reveal that the GB mobility initially increases with temperature and subsequently decreases after reaching the transition temperature (Ttrans), and, notably, Ttrans exhibits a linear relationship with the activation energy (Q) associated with GB migration. By modulating the driving force, we found that the driving force could effectively lower Q, resulting in the shift of Ttrans towards lower temperatures. Additionally, higher driving forces were found to activate more migration modes at lower temperatures, potentially leading to a transition in the thermal behavior of GB migration. Our work supports the existing theoretical models for GB migration based on both classical thermal activation and disconnection nucleation. Furthermore, we refined the existing model by incorporating the influence of the driving force. The modified model can not only describe the effect of driving force on the thermal behavior of GB migration but also accounts for the observed "anti-driving force" phenomenon in GB migration. Our research has the potential to offer valuable insights for investigating realistic GB migration under more intricate constraints and environments. Nucleation ; Thermal ; Materials science ; Work (physics) ; Grain boundary ; Arrhenius equation ; Activation energy ; Chemical physics ; Thermodynamics ; Physics ; Chemistry ; Composite material ; Physical chemistry ; Microstructure Microstructure and mechanical properties ; Microstructure and Mechanical Properties of Steels ; Magnetic Properties and Applications
Authors: Trinh Quoc Vinh | Dinh Tran Ngoc Huy | Sergey Yakutseny
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2022-11-02)
Field: Chemistry — Inorganic Chemistry

Composition - Biotoxic Activity and Toxic Ptes and Issues of Environment Effects <strong>Abstract:</strong> The objective of the paper is to figure out what are <strong>COMPOSITION - Biotoxic activity and toxic PTEs and Issues of Environment effects.</strong> By using descriptive method for primary model, synthesis methods and process analysis and analysis of difficulties and discussion, we have already noted that in various geological, geochemical and geostructural conditions there are different associations of potentially toxic elements-impurities in hydrocarbons. And Zones of entry of such biotoxicants into the environment located directly near fuel and energy facilities processing and consuming hydrocarbons raw materials, mainly fuel oils enriched with metals. Propagation range and levels atmospheric pollution depend on the power of the source, emission conditions, time impact, meteorological, climatic, relief and other conditions. Environmental chemistry ; Composition (language) ; Chemistry ; Environmental science ; Philosophy Radioactive element chemistry and processing ; Chemistry and Chemical Engineering ; Environmental Toxicology and Ecotoxicology
Authors: Leonid Dan | L.O. Trofimova
Source: Reporter of the Priazovskyi State Technical University Section Technical sciences (article, 2022-12-29)
Field: Materials Science — Materials Chemistry

On the role of residual austenite in improving the complex of properties of ductile cast iron This article is analyzing the prospects and ways to expand the field of applying ductile cast iron-high-strength cast iron in technology. Ductile cast iron occupies a special place among structural materials. With the same level of mechanical properties, having less specific weight than steel, it provides less weight of products in comparison with steel. This reduces the consumption of raw materials and energy resources in the manufacture and operation of machines and mechanisms. There is a positive effect both in terms of economy and ecology. In addition, ductile cast iron has better casting properties than steel. In recent years, scientists and engineers have focused their efforts on finding new ways to improve the complex of mechanical and operational properties of ductile cast iron. This will make it possible to expand the field of their application and obtain additional advantages. A very effective direction – obtaining bainite matrix and a great amount of stable austenite in the structure of ductile cast iron by heat treatment allows to realize martensitic transformation in the most loaded parts during their operation and thereby increases adaptability. In this case, in addition to the traditional type of heat treatment - one-stage isothermal hardening, the technology of two-stage isothermal hardening is actively implemented, which allows for providing more dispersed ferrite and more stable austenite in the structure. A fundamentally new approach to obtaining the favorable microstructure of ductile cast iron is the organization of a foundry and heat treatment complex that makes it possible to obtain the ferrite-austenite mixture in the structure of ductile cast iron directly from the cast state, bypassing a separate heat treatment operation Austenite ; Cast iron ; Materials science ; Ductile iron ; Metallurgy ; Austempering ; Ferrite (magnet) ; Bainite ; Microstructure ; Casting ; Foundry ; Hardening (computing) ; Isothermal process ; Martensite ; Composite material ; Layer (electronics) Metal Alloys Wear and Properties ; Surface Treatment and Coatings ; Polymer Science and Applications
Authors: Sean J. Blamires | Paloma Lozano-Picazo | Augusto Luis Bruno | Miquel A. Arnedo | Yolanda Ruiz‐León | Daniel González‐Nieto | Francisco J. Rojo | M. Elices | Gustavo V. Guinea | José Pérez‐Rigueiro
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Materials Science — Biomaterials

The Spider Silk Standardization Initiative (S3I): A Powerful Tool to Harness Biological Variability and to Systematize the Characterization of Major Ampullate Silk Fibers Spun by Spiders from Suburban Sydney, Australia SILK ; Spider silk ; Spider ; Standardization ; Characterization (materials science) ; Polymer science ; Engineering ; Ecology ; Materials science ; Biology ; Nanotechnology ; Computer science Silk-based biomaterials and applications ; Silkworms and Sericulture Research
Authors: Zakaria Ahmed
Source: Zenodo (CERN European Organization for Nuclear Research) (review, 2022-09-28)
Field: Materials Science — Polymers and Plastics

Various Applications of Eco-friendly Jute and as an Alternative of Environmentally Hazardous Plastic - A Review Jute is an amazing, incredibly sustainable, affordable and breathable fiber. It's fiber are long, soft and shiny and can spun into course, strong and durable yarn or thread which can be used to make sturdy hessain or burlap, gumy cloths and many other useful value added materials substituting hazardous plastics. Jute is an eco-fiber due to having natural UV protection, grows without the use of pesticides and fertilizers, completely biodegradable and recyclable fiber. It enhances the fertility of the soil it grows on for future crops. In engineering field, extensive research is going on due to its sustainability, durability, strength, elasticity and weight.<br> Hazardous waste ; Environmentally friendly ; Waste management ; Environmental science ; Biochemical engineering ; Engineering ; Biology Natural Fiber Reinforced Composites