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arXiv 2024年

作者： Li, Shih-Cheng Wang, Pei-Hwa Su, Jheng-Wei Chiang, Wei-Yin Huang, Shih-Hsien Lin, Yen-Chu Ou, Chia-Ho Chen, Chih-Yu Insilico Medicine Taiwan Ltd. Taipei City110208 Taiwan Department of Chemical Engineering Massachusetts Institute of Technology CambridgeMA02139 United States Quantum Information Center Chung Yuan Christian University Taoyuan City320314 Taiwan Master Program in Intelligent Computing and Big Data Chung Yuan Christian University Taoyuan City320314 Taiwan Department of Computer Science and Information Engineering National Pingtung University Pingtung City900392 Taiwan

Finding appropriate reaction conditions that yield high product rates in chemical synthesis is crucial for the chemical and pharmaceutical industries. However, due to the vast chemical space, conducting experiments for each possible reaction condition is impractical. Consequently, models such as QSAR (Quantitative Structure-Activity Relationship) or ML (Machine Learning) have been developed to predict the outcomes of reactions and illustrate how reaction conditions affect product yield. Despite these advancements, inferring all possible combinations remains computationally prohibitive when using a conventional CPU. In this work, we explore using a Digital Annealing Unit (DAU) to tackle these large-scale optimization problems more efficiently by solving Quadratic Unconstrained Binary Optimization (QUBO). Two types of QUBO models are constructed in this work: one using quantum annealing and the other using ML. Both models are built and tested on four high-throughput experimentation (HTE) datasets and selected Reaxys datasets. Our results suggest that the performance of models is comparable to classical ML methods (i.e., Random Forest and Multilayer Perceptron (MLP)), while the inference time of our models requires only seconds with a DAU. Additionally, in campaigns involving active learning and autonomous design of reaction conditions to achieve higher reaction yield, our model demonstrates significant improvements by adding new data, showing promise of adopting our method in the iterative nature of such problem settings. Our method can also accelerate the screening of billions of reaction conditions, achieving speeds millions of times faster than traditional computing units in identifying superior conditions. Therefore, leveraging the DAU with our developed QUBO models has the potential to be a valuable tool for innovative chemical synthesis. Copyright © 2024, The Authors. All rights reserved.

关键词： Machine learning

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Sodium-ion battery cycle life prediction using machine learning

Sodium-ion battery cycle life prediction using machine learn...

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International Conference on Green Energy, Computing and Intelligent technology 2024 (GEn-CITy 2024)

作者： Linfeng Liu Filbert H. Juwono W. K. Wong Erick Purwanto Tingyan Jin Yuyang Zhen Sustainable Energy Technology Program Xi'an Jiaotong-Liverpool University Suzhou People's Republic of China Department of Electrical and Electronic Engineering Xi'an Jiaotong-Liverpool University Suzhou People's Republic of China Department of Electrical and Computer Engineering Curtin University Malaysia Miri Malaysia Department of Computing Xi'an Jiaotong-Liverpool University Suzhou People's Republic of China School of Mechanical and Electrical Engineering Beijing Information Science and Technology University Beijing People's Republic of China School of Instrument Science and Technology Beijing University of Technology Beijing People's Republic of China

ISBN: (数字)9781837242863

In this study, we explore the classification and prediction capabilities of three models—Genetic programming (GP), Logistic Regression (LR), and the Kolmogorov-Arnold Network (KAN)—on the task of sodium-ion battery life prediction. By leveraging a dataset composed of multiple battery characteristics, we aim to determine the remaining power of sodium-ion batteries using these machine learning models. The KAN model, being a novel approach, demonstrates superior performance across various metrics, including accuracy, precision, recall, and F1 score, when compared to the other two models. This highlights the potential of KAN as a robust model for complex classification tasks in the field of battery life prediction.

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An Intelligent System Based on Evolutionary Algorithm for Scheduling University Course Timetable

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SSRN 2022年

作者： Bimantara, I. Made Satria Yuhana, Umi Laili Supriana, I. Wayan Pardede, Eric Department of Informatics Institut Teknologi Sepuluh Nopember 60117 Indonesia Informatics Study Program Faculty of Mathematics and Natural Sciences Udayana University Indonesia Department of Computer Science and Information Technology La Trobe University BundooraVIC3086 Australia

University Course Timetabling (UCT) is a common problem in educational institutions. The preparation of the class schedule must pay attention to available resources without violating set constraints. This research applies Evolutionary Algorithm such as Genetic Algorithm into timetabling system, to replace human expertise in generating optimal lecture schedules. Genetic Algorithm (GA) uses chromosomes to represent the solution of the UCT. One chromosome represents a set of schedule solutions that AG generates. Genes and alleles become components of chromosomes that represent the value of each entity to be optimized. We modeled chromosomes into four gene types, each of which has three allele types, namely day, hour, and room alleles which will be optimized with GA. The N-point and cycle crossovers were implemented into the new chromosome encoding scheme and do not take place at the gene level, but at the allele level by grouping similar allele types before the crossover process is carried out. The success rate is measured by the percentage of the optimal number of schedules generated from the trials. The proposed method provides a success rate of 80 - 85% and can produce an optimal schedule with an average computation time of 8 minutes. GA can reduce human resources and save time in the process of preparing lecture schedules. © 2022, The Authors. All rights reserved.

关键词： Genetic algorithms

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Export- and import-based economic models for predicting global trade using deep learning

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Expert Systems with Applications 2023年 218卷

作者： Yang, Cheng-Hong Lee, Cheng-Feng Chang, Po-Yin Department of Information Management Tainan University of Technology Tainan City710302 Taiwan Department of Electronic Engineering National Kaohsiung University of Science and Technology Kaohsiung80778 Taiwan Drug Development and Value Creation Research Center Kaohsiung Medical University Kaohsiung80708 Taiwan Ph. D. Program in Biomedical Engineering Kaohsiung Medical University Kaohsiung80708 Taiwan School of Dentistry Kaohsiung Medical University Kaohsiung80708 Taiwan Department of Business Administration National Kaohsiung University of Science and Technology Kaohsiung80778 Taiwan Department of Computer Science and Information Engineering National Quemoy University Kinmen County 892 Taiwan

Forecasting global foreign trade is essential for developing government trade policies and management strategies for multinational corporations. However, achieving an accurate trade forecast is challenging because of the complex structural relationships between exports, imports and other economic variables. Many traditional forecasting models, such as time series, econometric, and machine learning, provide less accurate forecasts for trade data. This paper proposes an ensemble learning approach to improve forecasting performance by hybridizing the structural relationships between trade and deep learning models to predict foreign trade for ten major countries. The proposed method first establishes a cointegration relationship between exports and imports and their structural variables. The cointegrated models are then used to predict the future of trade, which is used as a benchmark model for comparison. A hybrid deep learning algorithm uses the cointegrated variables as input variables to predict trade data, and then are compared with time-series forecasts and economic structural models. The experimental results reveal that the ensemble learning method can achieve excellent forecasting performance for the tested periods of trade data. In most cases, the root means square error and mean absolute percentage error values are smaller than the time series and economic structural models. © 2023 Elsevier Ltd

关键词： Forecasting

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Parameter Optimization of Support Vector Regression Using Harris Hawks Optimization

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Procedia computer science 2021年 179卷 17-24页

作者： I Nyoman Setiawan Robert Kurniawan Budi Yuniarto Rezzy Eko Caraka Bens Pardamean Computational Statistics Department Polytechnic of Statistics - STIS Jakarta 13330 Indonesia Department of Information Management College of Informatics Chaoyang University of Technology Taiwan (ROC) Bioinformatics and Data Science Research Center Bina Nusantara University Indonesia 11530 Computer Science Department BINUS Graduate Program - Master of Computer Science Program Bina Nusantara University Jakarta Indonesia. 11530.

Support Vector Regression (SVR) is often used in forecasting. Adjustment of parameters in the SVR affects the results of forecasting. This study aims to analyze the SVR method that is optimized using Harris Hawks Optimization (HHO), hereinafter referred to as HHO-SVR. The HHO-SVR was evaluated using five benchmark datasets to determine the performance of this method. The HHO process is also compared based on the type of kernel and other metaheuristic algorithms. The results showed that the HHO-SVR has almost the same performance as other methods but is less efficient in terms of time. In addition, the type of kernel also affects the process and results.

关键词： SVR harris hawks optimization parameter optimization kernel forecasting

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Classification Of Aedes Mosquito Larva Using Convolutional Neural Networks And Extreme Learning Machine

Classification Of Aedes Mosquito Larva Using Convolutional N...

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International Conference on Electrical, Telecommunication and computer Engineering (ELTICOM)

作者： Pauzi Ibrahim Nainggolan Syahril Efendi Mohammad Andri Budiman Maya Silvi Lydia Ivan Joshua Dhani Syahputra Bukit Romi Fadillah Rahmat Ledy Afrida Sinaga Edi Subroto Department of Computer Science Universitas Sumatera Utara Medan Indonesia Department of Information Technology Universitas Sumatera Utara Medan Indonesia Department of Public Health Universitas Sumatera Utara Medan Indonesia Environmental health and diseases control Ministry of Health Medan Indonesia Department of midwifery study program STIKes Mitra Husada Medan Sumatera Utara Indonesia

The spread of diseases transmitted by Aedes mosquitoes, such as Dengue fever, Chikungunya (CHIKV), and Zika, poses a severe health problem in many countries. Aedes mosquitoes can be found in tropical and subtropical areas. One method to control the diseases is by controlling the population of Aedes mosquitoes, and one way to control the population of Aedes mosquito is by exterminating Aedes mosquito larvae. Identifying mosquito larvae, however, demands a considerable amount of effort, time, and specialized knowledge about the morphology and anatomy of mosquito larvae to accurately classify the various types. Therefore, a system is needed to classify Aedes and non-Aedes mosquito larvae. In this study, classification was carried out using larvae images taken using a digital microscope. The methods used to classify mosquito larvae images are Convolutional Neural Networks (CNN) to extract features from the larvae image and Extreme Learning Machine (ELM) to classify the larvae image. The result obtained from evaluating the CNN-ELM model is an accuracy of 98%, f1-score of 99% for Aedes larvae, and fl-score of 96% for non-Aedes larvae.

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Agenda of Solutions to Mitigate the Challenge of Polarization of Extreme Positions in Social Media Environments

Agenda of Solutions to Mitigate the Challenge of Polarizatio...

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International Conference on computer Supported Cooperative Work in Design

作者： Ana Paula Pimentel Claudia Motta António Correia Daniel Schneider Postgraduate Program in Informatics (PPGI) UFRJ Rio de Janeiro Brazil Tércio Pacitti Institute of Computer Applications and Research (NCE) UFRJ Rio de Janeiro Brazil INESC TEC and University of Trás-os-Montes e Alto Douro Vila Real Portugal College of Information Science & Technology University of Nebraska at Omaha USA

This paper proposes an agenda of possible solutions relevant to the challenge of polarization of extreme positions. The challenge of mitigating polarization of extreme positions has been a hot topic in politics, journalism, new media, and, more recently, in CSCW and HCI research. In this study, the main focus is to investigate the harmful effects of polarization from a neuroscience point of view. The suggested solutions are based on theories of social cognitive neuroscience and encourage awareness of inappropriate behavior, an increase in the diversity of arguments, and the exercise of individual and collective responsibility, to mitigate the problem of polarization that threatens public debate and, consequently, democracy.

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Fast Measurement of Impedance Calculation for Electrochemical Impedance Spectroscopy

Fast Measurement of Impedance Calculation for Electrochemica...

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International SoC Design Conference, ISOCC

作者： En-Chi Yang Suz-Ting Wang Kusn-Lin Liu Wen-Ho Juang Ming-Hwa Sheu How-Chiun Wu Shin-Chi Lai Dept. Electronics Engineering / Dept. Doctor’s Program of Smart Industry Technology Research and Design National Yunlin University of Science and Technology / National Formosa University Douliu Taiwan / Huwei Taiwan Dept. Doctor’s Program of Smart Industry Technology Research and Design National Formosa University Huwei Taiwan Dept. Electronics Engineering National Yunlin University of Science and Technology Douliu Taiwan Dept. Computer Science and Information Engineering National Formosa University Huwei Taiwan Dept. Natural Biotechnology Nanhua University Chiayi Taiwan Dept. Automation Engineering & Smart Machinery and Intelligent Manufacturing Research Center National Formosa University Huwei Taiwan

This paper presents a design for a fast measurement electrochemical impedance spectroscopy (EIS) system, which differs from the traditional single-frequency point calculation approach. The proposed system is capable of simultaneously measuring 23 frequency points within the frequency range of 1Hz-10KHz. Additionally, it has an impedance measurement range of 100$\omega$ - 1M$\omega$. The experimental results demonstrate that the average MRE and PAE are both below 0.4% and 1°, with conditions of R=9940 $\omega$ and C=1.02uF.

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Optimization of hyper parameter bandwidth on naïve Bayes kernel density estimation for the breast cancer classification 2

Optimization of hyper parameter bandwidth on naïve Bayes ke...

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2nd International Conference on information and Communications technology, ICOIACT 2019

作者： Sasongko, Theopilus Bayu Arifin, Oki Al Fatta, Hanif Information Technology Department Faculty of Computer Science Universitas Amikom Yogyakarta Yogyakarta Indonesia Management of Informatics Study Program Economy and Business Departement Politeknik Negeri Lampung Lampung Indonesia

ISBN: (纸本)9781728116556

Cancer is viewed as the most harmful disease in the world. One of the most deadly cancer diseases attacking the women is breast cancer. In this paper, used Naïve Bayes classifier Kernel Density Estimation in breast cancer Wisconsin dataset take from UCI data repository. Naïve Bayes with Kernel Density Estimation was used as it could enable the Naïve Bayes to process the quantitative data. However, the performance of KDE (kernel density estimation) highly depends upon the size of the bandwidth parameter used to control the curve. The problem an accurate choice of parameter bandwidth (h) using trial and error technique requires a long process. A large bandwidth (h) will over-smooth the density and mask the structure in the data, a small bandwidth (h) will yield a density estimate that is spiky and very hard to interpret. The aim of this research is to compare the optimization of grid search parameter with the genetic algorithm to determine the bandwidth parameter (h) on the Naïve Bayes Kernel Density Estimator algorithm. The parameters used to compare the two optimization methods included accuracy, AUC (Area under Curve), and computation time. The experiment results on the test of the significance value on the comparison of grid search and algorithm in determination of the bandwidth parameter (h) naïve Bayes kernel density used Mann-Whitney Test. The result of the significance ranking showed that mean rank of the genetic algorithm accuracy was 489.95 better than the mean value of the rank of grid search accuracy at only 189.05, mean rank of AUC genetic algorithm was 491.82 better than mean rank of AUC grid search only at 187.18. The mean rank of computation time grid search was 243.37 faster than mean rank of computation time genetic algorithm at 435.63. © 2019 IEEE

关键词： Classification (of information)

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Reconstructing Suspended Sediment Concentrations in the Mekong River Basin Via Semi-Supervised-Based Deep Neural Networks

SSRN

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SSRN 2024年

作者： Nguyen, Thi-Thu-Ha Vu, Duc Quang Doan, Ngoc Phu Thi Khanh Chi, Huynh Li, Peixin Van Binh, Doan An, Yimeng Tuan Dung, Pham Hoang, Tuan A. Thai Son, Mai Laboratory of Environmental Sciences and Climate Change Institute for Computational Science and Artificial Intelligence Van Lang University Ho Chi Minh City70000 Viet Nam Faculty of Environment School of Technology Van Lang University Ho Chi Minh City70000 Viet Nam Department of Computer Science and Information System Thai Nguyen University of Education Viet Nam School of Electronics Electrical Engineering and Computer Science Queen’s University Belfast United Kingdom College of Economics and Management Nanjing University of Aeronautics and Astronautics China Master program in Water Technology Reuse and Management Faculty of Engineering Vietnamese-German University Binh Duong Province Ben Cat Town820000 Viet Nam

The Mekong River Basin (MRB) is one of the highest biodiversity areas in the world and is the vital source of livelihoods for more than 60 millions of people over six countries in Southeast Asia. However, it is suffering from a severe sediment starvation problem caused by climate change and human activities, particularly dam constructions. Understanding long-term sediment changes thus plays a crucial role for management and contingency plans. Current sediment concentration data in the MRB are extremely sporadic, making it a non-trivial task to analyze them. This paper focuses on the sediment reconstruction to provide long-term reliable suspended sediment concentration (SSC) data using Machine Learning (ML) perspectives. In particular, a novel semi-supervised ML model, which can effectively deal with data sparsity, is introduced to predict/reconstruct missing sediment data. The key idea of this approach is to exploit abundant available hydroclimate data to reduce training overfitting rather than solely relying on sediment concentration data, thus enhancing the accuracy of the employed ML models. Extensive experiments on data obtained from 1979 to 2019 at the three main stations (i.e., Chiang Saen, Nong Khai, and Mukdahan) are conducted to demonstrate the performances of the proposed method compared to other state-of-the-art supervised techniques and traditional simulation methods commonly used in previous sediment forecasting/reconstruction studies. To the best of our knowledge, this approach is the first semi-supervised method to reconstruct sediment data in the field. Though this study focuses on the MRB, sediment sparsity is a very common problem in other river systems worldwide. Thus, this method can be widely applied for them for more effective sediment reconstruction/prediction in general. © 2024, The Authors. All rights reserved.

关键词： Biodiversity

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