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AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry

Journal of Cheminformatics 2024年第1期16卷 1-16页

作者： Chen, Lung-Yi Li, Yi-Pei Department of Chemical Engineering National Taiwan University Taiwan International Graduate Program on Sustainable Chemical Science and Technology (TIGP-SCST)

Abstract: This paper presents AutoTemplate, an innovative data preprocessing protocol, addressing the crucial need for high-quality chemical reaction datasets in the realm of machine learning applications in organic chemistry. Recent advances in artificial intelligence have expanded the application of machine learning in chemistry, particularly in yield prediction, retrosynthesis, and reaction condition prediction. However, the effectiveness of these models hinges on the integrity of chemical reaction datasets, which are often plagued by inconsistencies like missing reactants, incorrect atom mappings, and outright erroneous reactions. AutoTemplate introduces a two-stage approach to refine these datasets. The first stage involves extracting meaningful reaction transformation rules and formulating generic reaction templates using a simplified SMARTS representation. This simplification broadens the applicability of templates across various chemical reactions. The second stage is template-guided reaction curation, where these templates are systematically applied to validate and correct the reaction data. This process effectively amends missing reactant information, rectifies atom-mapping errors, and eliminates incorrect data entries. A standout feature of AutoTemplate is its capability to concurrently identify and correct false chemical reactions. It operates on the premise that most reactions in datasets are accurate, using these as templates to guide the correction of flawed entries. The protocol demonstrates its efficacy across a range of chemical reactions, significantly enhancing dataset quality. This advancement provides a more robust foundation for developing reliable machine learning models in chemistry, thereby improving the accuracy of forward and retrosynthetic predictions. AutoTemplate marks a significant progression in the preprocessing of chemical reaction datasets, bridging a vital gap and facilitating more precise and efficient machine learning applicati

关键词： Atom-to-atom mapping Data preprocessing Reaction data curation Reaction template

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Physicochemical properties of lard oil and rubber seed oil blends and their comprehensive characterization

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Chinese Journal of Chemical engineering 2024年第11期75卷 1-13页

作者： Amonrat Thangthong Wuttichai Roschat Phongsakorn Pholsupho Aekkaphon Thammayod Sunti Phewphong Tappagorn Leelatam Preecha Moonsin Boonyawan Yoosuk Pathompong Janetaisong Vinich Promarak Program of Environment Science Faculty of Science and TechnologySakon Nakhon Rajabhat UniversityMueang DistrictSakon Nakhon 47000Thailand Biomass Energy Research Laboratory Center of Excellence on Alternative EnergyResearch and Development InstitutionSakon Nakhon Rajabhat UniversityMueang DistrictSakon Nakhon 47000Thailand Program of Chemistry Faculty of Science and TechnologySakon Nakhon Rajabhat UniversityMueang DistrictSakon Nakhon 47000Thailand Innovation in Chemistry for Community Research Unit Faculty of Science and TechnologySakon Nakhon Rajabhat UniversityMueang DistrictSakon Nakhon 47000Thailand Appropriated Technology Center Faculty of Science and TechnologySakon Nakhon Rajabhat UniversityMueang DistrictSakon Nakhon 47000Thailand Program of Chemistry Faculty of ScienceUbon Ratchathani Rajabhat UniversityMueang DistrictUbon Ratchathani 34000Thailand National Energy Technology Center(ENTEC) 114 Thailand Science ParkPhahonyothin RoadKlong LuangPathumthani 12120Thailand Department of Material Science and Engineering School of Molecular Science&EngineeringVidyasirimedhi Institute of Science and TechnologyWangchanRayong 21210Thailand

This research investigates the potential of blending complementary lard oil with rubber seed oil as feedstock for biodiesel *** seed oil,obtained through hexane extraction using the Soxhlet method,contains the major fatty acids of oleic acid(C_(18:1)),palmitic acid(C_(16:0)),linoleic acid(C_(18:2)),and stearic acid(C_(18:0)),while rubber seed oil primarily consists of linoleic acid(C_(18:2)),oleic acid(C_(18:1)),linolenic acid(C_(18:3)),palmitic acid(C_(16:0)),and stearic acid(C_(18:0)).The least acid value of lard oil(0.55 mg KOH/g)can benefit of reducing soap formation of rubber seed oil during transesterification process in biodiesel production due to its substantial-high acid value(16.28 mg KOH/g).Blending at ratios below 80:20 volume ratio produced biodiesel exceeding 85%,utilizing CaO as a *** oil demonstrated a higher reaction rate constant(11.88×10^(-3)min^(-1))than rubber seed oil(2.11×10^(-3)min^(-1)),indicating a significant difference in *** acid value and free fatty acids in rubber seed oil correlated with lower reaction *** a mixture ratio below 80:20 volume ratio optimized reaction rates during biodiesel *** obtained from blends below 80:20 volume ratio met ASTM D6751 and EN 14214 standards,demonstrating suitability for bio-auto *** drawbacks of using rubber seed oil as a raw material for biodiesel production are overcome by blending with lard oil,giving rise to expanding renewable energy options for rural communities,community enterprises,and large-scale biodiesel production.

关键词： Biodiesel oil Rubber seed oil Lard oil High free fatty acid Physicochemical properties Liquid biofuels

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Intermittent oxidation kinetics and metal/oxide interfacial undulation

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Physical Review B 2024年第8期110卷 085402-085402页

作者： Dongxiang Wu Xianhu Sun Judith C. Yang Guangwen Zhou Department of Mechanical Engineering & Materials Science and Engineering Program Department of Chemical and Petroleum Engineering

The phenomenon of oxygen adsorption induced surface restructuring is widespread across various metal-oxygen systems, yet its impact on initiating bulk oxide formation remains largely unexplored. Through in situ atomic-resolution electron microscopy observations of surface oxidation of Cu(110) and Cu85Au15(110), we unveil intermittent oxide-film growth modulated by oxygen-induced surface restructuring. This modulation is evidenced by repeated pinning of the Cu2O growth front at isolated Cu columns of the c(6×2)-O reconstruction, owing to required long-range diffusion of Cu and O atoms to the Cu2O growth front. We reveal that Cu vacancies, generated at the Cu2O growth front, are injected into the Cu2O/Cu interface, inducing hill and valley undulation of the Cu2O film. In contrast, atomic vacancies produced during the Cu85Au15(110) oxidation preferentially migrate into interfaces between Au-rich and Au-poor regions in the bulk, resulting in a flat and adherent Cu2O film. These findings demonstrate the critical role of oxygen-induced surface restructuring in modulating oxide film growth kinetics and the manipulability of the fate of injected vacancies by alloying, thereby offering insights applicable to a broader range of metal-oxygen systems for fine-tuning oxidation kinetics and enhancing oxide/metal interfacial adhesion.

关键词： Surface & interfacial phenomena Surface reconstruction Surface growth Density functional theory Transmission electron microscopy

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Corrosion Inhibition Efficiency of Biosynthesized Silver Nanoparticles Using Citrus aurantium Peels Extract

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Journal of Bio- and Tribo-Corrosion 2024年第3期10卷 1-24页

作者： Hamze, Zeina K. Faraj, Marwa Mhanna, Rami Younes, Ghassan El-Dakdouki, Mohammad H. Department of Chemistry Faculty of Science Beirut Arab University Riad El Solh Beirut11072809 Lebanon Biomedical Engineering Program Maroun Semaan Faculty of Engineering and Architecture American University of Beirut Beirut1107 2020 Lebanon

Corrosion is a detrimental persistent industrial conundrum that can cause the failure of operating equipment and weakening of construction assemblies, thus threatening the lives of humans, and accelerating the consumption of the natural metals reservoirs. In this study, we deployed green silver nanoparticles (AgNPs) as corrosion inhibitors for mild steel. Citrus aurantium peels aqueous extract (CAPE) mediated the bio-reduction of silver ions (Ag+) into silver nanoparticles (AgNPs) under optimized experimental conditions. The prepared nanoparticles were comprehensively characterized by various techniques for size, morphology, optical properties, crystallinity, and elemental composition. Phytochemical analysis showed that the plant extract is rich in phenolic compounds that facilitated the formation of metallic silver from Ag+ ions. The anticorrosion properties of CAPE and CAPE-AgNPs for mild steel in 0.5 M HCl were investigated by potentiodynamic polarization and electrochemical impedance spectroscopy techniques. The biosynthesized CAPE-AgNPs were more efficient than CAPE in slowing down corrosion with inhibition efficiency of 70% attained at 1000 ppm of the inhibitor. CAPE and CAPE-AgNPs acted as mixed-type corrosion inhibitors with dominance over the cathodic reaction. Fitting the experimental data into different isotherms demonstrated that the corrosion inhibition was an endothermic process that took place through physical adsorption. CAPE-AgNPs significantly reduced pitting and localized damage on the metal surface. These findings highlighted the utility of CAPE-AgNPs as efficient corrosion inhibitors in different industrial settings. © The Author(s), under exclusive licence to Springer Nature Switzerland AG 2024.

关键词： Silver nanoparticles

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Boost DC-DC converter with regenerative snubber

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Energy Reports 2024年 12卷 798-819页

作者： Yau, Yeu-Torng Department of Ph.D. Program Prospective Technology of Electrical Engineering and Computer Science National Chin-Yi University of Technology Taichung Taiwan Department of Electrical Engineering National Chin-Yi University of Technology Taichung Taiwan

To accommodate the wide range of input voltages supplied by redundant batteries and ensure an adequate hold-up time for communication systems during utility power failures, power supplies used in 5 G base stations typically include a front-end boost converter as the first stage and a second-stage isolated converter. In this paper, a new topology for a regenerative snubber in boost converters is proposed. Compared to traditional active or passive snubber topologies, the proposed snubber offers the advantages of having fewer components and occupying less space. Moreover, it does not require additional active devices and can be driven by widely-used commercial PWM control integrated circuits, achieving a higher level of cost-effectiveness and offering increased industrial applications. The final prototype of a power supply for a networking switch hub (as used in 5 G base stations) is fabricated to demonstrate the feasibility of the proposed method. © 2024 The Authors

关键词： Topology

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Application of machine learning technique for predicting and evaluating chloride ingress in concrete

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Frontiers of Structural and Civil engineering 2022年第9期16卷 1153-1169页

作者： Van Quan TRAN Van Loi GIAP Dinh Phien VU Riya Catherine GEORGE Lanh Si HO Department of Civil Engineering University of Transport TechnologyHanoi 100000Vietnam Civil and Environmental Engineering Program Graduate School of Advanced Science and EngineeringHiroshima UniversityHiroshima 739-8527Japan

The degradation of concrete structure in the marine environment is often related to chloride-induced corrosion of reinforcement ***,the chloride concentration in concrete is a vital parameter for estimating the corrosion level of reinforcement *** research aims at predicting the chloride content in concrete using three hybrid models of gradient boosting(GB),artificial neural network(ANN),and random forest(RF)in combination with particle swarm optimization(PSO).The input variables for modeling include exposure condition,water/binder ratio(W/B),cement content,silica fume,time exposure,and depth of *** results indicate that three models performed well with high accuracy of prediction(R2⩾0.90).Among three hybrid models,the model using GB_PSO achieved the highest prediction accuracy(R2=0.9551,RMSE=0.0327,and MAE=0.0181).Based on the results of sensitivity analysis using SHapley Additive exPlanation(SHAP)and partial dependence plots 1D(PDP-1D),it was found that the exposure condition and depth of measurement were the two most vital variables affecting the prediction of chloride *** the number of different exposure conditions is larger than two,the exposure significantly impacted the chloride content of concrete because the chloride ion ingress is affected by both chemical and physical *** study provides an insight into the evaluation and prediction of the chloride content of concrete in the marine environment.

关键词： gradient boosting random forest chloride content concrete sensitivity analysis

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A hybrid machine learning model to estimate self-compacting concrete compressive strength

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Frontiers of Structural and Civil engineering 2022年第8期16卷 990-1002页

作者： Hai-Bang LY Thuy-Anh NGUYEN Binh Thai PHAM May Huu NGUYEN Civil Engineering Department University of Transport TechnologyHanoi 100000Vietnam Civil and Environmental Engineering Program Graduate School of Advanced Science and EngineeringHiroshima UniversityHiroshima 739-8527Japan

This study examined the feasibility of using the grey wolf optimizer(GWO)and artificial neural network(ANN)to predict the compressive strength(CS)of self-compacting concrete(SCC).The ANN-GWO model was created using 115 samples from different sources,taking into account nine key SCC *** validation of the proposed model was evaluated via six indices,including correlation coefficient(R),mean squared error,mean absolute error(MAE),IA,Slope,and mean absolute percentage *** addition,the importance of the parameters affecting the CS of SCC was investigated utilizing partial dependence *** results proved that the proposed ANN-GWO algorithm is a reliable predictor for SCC’s *** that,an examination of the parameters impacting the CS of SCC was provided.

关键词： artificial neural network grey wolf optimize algorithm compressive strength self-compacting concrete

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Visualization of Methamphetamine-Contaminated Fingermarks on Glass Surfaces by Field Emission Scanning Electron Microscope for Forensic Investigation

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Journal of Forensic science and Medicine 2023年第1期9卷 6-11页

作者： Sarah Aliah Amir Sarifudin Kah Haw Chang Bee Ee Khoo Ahmad Fahmi Lim Abdullah Forensic Science Program School of Health SciencesHealth CampusUniversiti Sains MalaysiaKelantanMalaysia Mechatronic Engineering Program School of Electrical and Electronic EngineeringEngineering CampusUniversiti Sains MalaysiaPenangMalaysia

Background:Fingermark is an individual’s primary identification *** is helpful in determining individuals involved in illegal activities and is frequently encountered in clandestine *** forensic investigation,the critical question to be answered is whether a fingermark was left on a surface before or after the initiation of an unlawful *** and Objectives:This study aimed to investigate the visualization of methamphetamine-contaminated fingermarks on glass surfaces and estimate the immediacy of their *** and Methods:In this study,the prior-deposition contaminated fingermarks,i.e.,fingermarks deposited a surface priorly contaminated by methamphetamine,and the postdeposition contaminated fingermarks,i.e.,fingermarks deposited on a clean surface but subsequently contaminated with methamphetamine were visualized and compared using Field Emission Scanning Electron Microscope(FESEM).Results:Under FESEM,the latent fingermarks and the crystalline structure of methamphetamine were clearly *** postdeposition contaminated fingermarks appeared in smudge conditions in all the three replicate samples,where the ridge and nonridge areas could not be *** the contrary,the prior-deposition contaminated fingermark demonstrated distinct separations between ridges and ***,the application of fingerprint powders reduced the possibility to determine the immediacy of ***:To conclude,both prior-deposition contaminated fingermarks and postdeposition contaminated fingermarks can be discriminated,providing information on the instance when a fingermark was left on a surface.

关键词： Fingermark methamphetamine scanning electron microscope visualization powder

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Assessment of the wall effects on the cellular structure by combined planar laser-induced fluorescence and Rayleigh scattering

Assessment of the wall effects on the cellular structure by ...

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AIAA science and Technology Forum and Exposition, AIAA SciTech Forum 2025

作者： Alicherif, Mhedine Chavez, Samir B. Rojas Chatelain, Karl P. Guiberti, Thibault F. Lacoste, Deanna A. PO box 4700 Thuwal23955-6900 Saudi Arabia Mechanical Engineering Program Physical Science and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia

ISBN: (数字)9781624107238

ISBN: (纸本)9781624107238

This study investigates the structure of the detonation front in a stoichiometric H2-air mixture (2H2-O2-3.76N2), seeded with 2000,ppm of NO, at 25,kPa and 293,K, for two channel positions: centered and near thewalls (side). Acombination of NO-PLIF and Rayleigh scattering techniques was used to characterize key features of the detonation front, such as unburned gas pockets, transverse waves, cellular irregularities, and triple point trajectories. The irregular features were categorized into four distinct "events", and their occurrence probabilities were determined for each configuration based on samples of over one hundred detonation cells. The centered configuration showed fewer irregularities with lower probabilities for all events, indicating a regular structure. In contrast, the side configuration showed higher probabilities for all events, indicating a more irregular structure closer to the walls. With the same techniques a correlation between the formation of unburned gas pockets and a local thickening of the front was investigated. While the processes seems to be interconnected in the center of the channel this correlation is lost closer to the walls. The results suggest a strong dependence between the occurrence detonation irregularities and their position relative to the walls. © 2025, American Institute of Aeronautics and Astronautics Inc, AIAA. All rights reserved.

关键词： Rayleigh scattering

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A Burst Mode and Variable Frequency Voltage Sharing Control Mechanism for an Adjustable High Voltage Pulsed Converter

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IEEE Journal of Emerging and Selected Topics in Power Electronics 2023年第2期11卷 1888-1900页

作者： Lin, Chang-Hua Ahmad, Javed Li, Ren-Hao Liu, Hwa-Dong National Taiwan University of Science and Technology Department of Electrical Engineering Taipei106 Taiwan National Taiwan Normal University Undergraduate Program of Vehicle and Energy Engineering Taipei106 Taiwan

This article presents a modular adjustable high-voltage pulse (MAHVP) generation system. The proposed MAHVP generation system uses a combination of full-bridge LLC resonant converters whose input terminals are connected in parallel and whose output terminals are in series to boost the output voltage;input parallel output series configuration efficiently increases the power holding capabilities of the overall system. The MAHVP generation system uses a novel burst mode and variable frequency voltage sharing (BMVFVS) control mechanism, the BMVFVS control mechanism senses the type of load if the MAHVP generation system needs to operate at a heavy load, it uses the variable frequency voltage sharing method to divide the power equally between the modules to enhance the overall performance. For light load conditions, the MAHVP generation system operates in burst mode, and the BMVFVS control mechanism combined with the frequency modulation technique is used to control the amplitude and pulsewidth of the output voltage smoothly and efficiently. A hardware prototype of 2.4 kW is developed, and experimental results are taken to verify the feasibility and validity of the proposed system, the maximum output voltage of the developed two-module prototype is tested up to 6 kV at the high efficiency of 97%. © 2013 IEEE.

关键词： Power converters

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