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Combining Hammett σ constants for ∆-machine learning and catalyst discovery

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arXiv 2024年

作者： Rakotonirina, V. Diana Bragato, Marco Heinen, Stefan von Lilienfeld, O. Anatole Department of Materials Science and Engineering University of Toronto St. George Campus TorontoON Canada Faculty of Physics University of Vienna Kolingasse 1416 WienAT1090 Austria Vector Institute for Artificial Intelligence TorontoONM5S 1M1 Canada Chemical Physics Theory Group Department of Chemistry University of Toronto St. George Campus TorontoON Canada ML Group Technische Universität Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany Department of Physics University of Toronto St. George Campus TorontoON Canada Acceleration Consortium University of Toronto TorontoON Canada

We study the applicability of the Hammett-inspired product (HIP) Ansatz to model relative substrate binding within homogenous organometallic catalysis, assigning σ and ρ to ligands and metals, respectively. Implementing an additive combination (c) rule for obtaining σ constants for any ligand pair combination results in a cHIP model that enhances data efficiency in computational ligand tuning. We show its usefulness (i) as a baseline for ∆-machine learning (ML), and (ii) to identify novel catalyst candidates via volcano plots. After testing the combination rule on Hammett constants previously published in the literature, we have generated numerical evidence for the Suzuki-Miyaura (SM) C-C cross-coupling reaction using two synthetic datasets of metallic catalysts (including (10) and (11)-metals Ni, Pd, Pt, and Cu, Ag, Au as well as 96 ligands such as N-heterocyclic carbenes, phosphines, or pyridines). When used as a baseline, ∆-ML prediction errors of relative binding decrease systematically with training set size and reach chemical accuracy (∼1 kcal/mol) for 20k training instances. Employing the individual ligand constants obtained from cHIP, we report relative substrate binding for a novel dataset consisting of 720 catalysts (not part of training data), of which 145 fall into the most promising range on the volcano plot accounting for oxidative addition, transmetalation, and reductive elimination steps. Multiple Ni-based catalysts, e.g. Aphos-Ni-P(t-Bu)3, are included among these promising candidates, potentially offering dramatic cost savings in experimental applications. © 2024, CC BY.

关键词： Ligands

Multi-view Point Cloud Registration based on Evolutionary Multitasking with Bi-Channel Knowledge Sharing Mechanism

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arXiv 2022年

作者： Wu, Yue Liu, Yibo Gong, Maoguo Gong, Peiran Li, Hao Tang, Zedong Miao, Qiguang Ma, Wenping The School of Computer Science and Technology Key Laboratory of Big Data and Intelligent Vision Xidian University Xi’an710071 China The School of Electronic Engineering Key Laboratory of Intelligent Perception and Image Understanding Ministry of Education Xidian University Xi’an710071 China The School of Artificial Intelligence Key Laboratory of Intelligent Perception and Image Understanding Ministry of Education Xidian University Xi’an710071 China

Multi-view point cloud registration is fundamental in 3D reconstruction. Since there are close connections between point clouds captured from different viewpoints, registration performance can be enhanced if these connections be harnessed properly. Therefore, this paper models the registration problem as multi-task optimization, and proposes a novel bi-channel knowledge sharing mechanism for effective and efficient problem solving. The modeling of multi-view point cloud registration as multi-task optimization are twofold. By simultaneously considering the local accuracy of two point clouds as well as the global consistency posed by all the point clouds involved, a fitness function with an adaptive threshold is derived. Also a framework of the co-evolutionary search process is defined for the concurrent optimization of multiple fitness functions belonging to related tasks. To enhance solution quality and convergence speed, the proposed bi-channel knowledge sharing mechanism plays its role. The intra-task knowledge sharing introduces aiding tasks that are much simpler to solve, and useful information is shared across aiding tasks and the original tasks, accelerating the search process. The inter-task knowledge sharing explores commonalities buried among the original tasks, aiming to prevent tasks from getting stuck to local optima. Comprehensive experiments conducted on model object as well as scene point clouds show the efficacy of the proposed method. Copyright © 2022, The Authors. All rights reserved.

关键词： Multitasking

Breast Cancer Immunohistochemical Image Generation: a Benchmark dataset and Challenge Review

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arXiv 2023年

作者： Zhu, Chuang Liu, Shengjie Yu, Zekuan Xu, Feng Aggarwal, Arpit Corredor, Germán Madabhushi, Anant Qu, Qixun Fan, Hongwei Li, Fangda Li, Yueheng Guan, Xianchao Zhang, Yongbing Singh, Vivek Kumar Akram, Farhan Sarker, Md Mostafa Kamal Shi, Zhongyue Jin, Mulan The School of Artificial Intelligence Beijing University of Posts and Telecommunications Beijing100876 China Academy for Engineering and Technology Fudan University Shanghai China Beijing Chaoyang Hospital Capital Medical University Beijing China Biomedical Engineering Department Georgia Tech and Emory University United States The Atlanta Veterans Affairs Medical Center United States Biomedical Engineering Department Emory University United States Data Science Institute Imperial College London United Kingdom The School of Computer and Electrical Engineering Purdue University United States The School of Computer Science and Technology Harbin Institute of Technology Shenzhen China The Department of Computer Engineering and Mathematics Rovira I Virgili University Spain The Department of Pathology and Clinical Bioinformatics Erasmus Medical Center Netherlands The Institute of Biomedical Engineering University of Oxford Oxford United Kingdom

For invasive breast cancer, immunohistochemical (IHC) techniques are often used to detect the expression level of human epidermal growth factor receptor-2 (HER2) in breast tissue to formulate a precise treatment plan. From the perspective of saving manpower, material and time costs, directly generating IHC-stained images from Hematoxylin and Eosin (H&E) stained images is a valuable research direction. Therefore, we held the breast cancer immunohistochemical image generation challenge, aiming to explore novel ideas of deep learning technology in pathological image generation and promote research in this field. The challenge provided registered H&E and IHC-stained image pairs, and participants were required to use these images to train a model that can directly generate IHC-stained images from corresponding H&E-stained images. We selected and reviewed the five highest-ranking methods based on their PSNR and SSIM metrics, while also providing overviews of the corresponding pipelines and implementations. In this paper, we further analyze the current limitations in the field of breast cancer immunohistochemical image generation and forecast the future development of this field. We hope that the released dataset and the challenge will inspire more scholars to jointly study higher-quality IHC-stained image generation. Copyright © 2023, The Authors. All rights reserved.

关键词： Deep learning

Predicting at-risk students in the early stage of a blended learning course via machine learning using limited data

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Computers and Education: artificial intelligence 2024年 7卷

作者： Azizah, Zahra Ohyama, Tomoya Zhao, Xiumin Ohkawa, Yuichi Mitsuishi, Takashi Graduate School of Information Science Tohoku University 6-3-09 Aoba Aramaki-aza Aoba-ku Miyagi Sendai980-8579 Japan Department of Computer and Informatics Engineering Politeknik Negeri Jakarta Jl. Prof. DR. G.A. Siwabessy Kampus Universitas Indonesia Jawa Barat Depok16425 Indonesia Center for Data-driven Science and Artificial Intelligence Tohoku University 41 Kawauchi Aoba-ku Miyagi Sendai980-8576 Japan Institute for Excellence in Higher Education Tohoku University 41 Kawauchi Aoba-ku Miyagi Sendai980-8576 Japan Graduate School of Education Tohoku University 27-1 Kawauchi Aoba-ku Miyagi Sendai980-8576 Japan

Academic failure is a persistent challenge in education. Despite the limited available data, in this study, we focus on identifying at-risk students in a blended learning (BL) course. Several motivational variables are analyzed to determine their effect on student performance. We use a machine-learning classifier to compare two approaches: 1) The benchmark study, which uses data from the same academic year for both training and testing;and 2) a prospective study, which focuses on extrapolating a model trained on the previous fall semester to predict outcomes for the upcoming fall semester. We categorize the motivational variables, including time management and event-occurrence frequency. The window-expansion strategy is adopted to enhance performance through periodic evaluation to facilitate timely intervention. Consequently, the prospective approach is consistent with the benchmark results, thus demonstrating its generalizability across academic years and student populations. This approach is promising for identifying at-risk students in the BL course early. The Shapley additive explanations (SHAP) method emphasizes the importance of time-management variables, particularly study in time, for identifying at-risk students. This study enhances our understanding of early detection methods for at-risk students. By analyzing time-related behaviors, we establish a robust foundation for data-driven decisions to improve future BL implementations as well as support motivation and self-regulated learning practices. © 2024 The Author(s)

关键词： Students

An improved entropy function for the intuitionistic fuzzy sets with application to cloud vendor selection

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Decision Analytics Journal 2023年 7卷

作者： Krishankumar, Raghunathan Ravichandran, K.S. Aggarwal, Manish Pamucar, Dragan Information Technology Systems and Analytics Area Indian Institute of Management Bodh Gaya Bihar Bodh Gaya 824234 India Department of Mathematics Amrita School of Physical Sciences Coimbatore Amrita Vishwa Vidyapeetham India School of Artificial Intelligence and Data Science IIT Jodhpur Jodhpur India Digital Humanties IIT Jodhpur Jodhpur India Faculty of Organizational Sciences University of Belgrade Serbia College of Engineering Yuan Ze University Taiwan

This study proposes a novel entropy function for the intuitionistic fuzzy sets to improve the existing fuzzy entropy measure. We introduce an attitude-based entropy measure by methodically calculating the experts’ attitude values through variance approach. We discuss several important properties and present an example to demonstrate the applicability and efficacy of the proposed method. An illustrative example exhibits the effectiveness of the proposed intuitionistic fuzzy entropy functions and measures. We further show the superiority of the proposed intuitionistic fuzzy entropy measures over the existing measures. © 2023 The Author(s)

关键词： Aggarwal entropy Cloud vendor selection Decision-making Intuitionistic fuzzy sets Uncertainty

Estimation of the main air pollutants from different biomasses under combustion atmospheres by artificial neural networks

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Chemosphere 2024年 352卷 141484页

作者： Monteiro, Thalyssa Oliveira Alves, Pedro Augusto Araújo da Silva de Almeida Nava Barradas Filho, Alex Oliveira Villa-Vélez, Harvey Alexander Cruz, Glauber Postgraduate Program in Mechanical Engineering (PPGMEC) Department of Mechanics and Materials Federal Institute of Education Science and Technology of Maranhão (IFMA) Maranhão São Luís Brazil Postgraduate Program in Computer Science and Computational Mathematics (PPG-CCMC) Department of Computer Science University of São Paulo (USP) São Carlos São Paulo Brazil Data Analysis and Artificial Intelligence Laboratory (DARTi) Department of Computational Engineering Federal University of Maranhão (UFMA) Maranhão São Luís Brazil Department of Chemical Engineering Federal University of Maranhão (UFMA) Maranhão São Luís Brazil Processes and Thermal Systems Laboratory (LPSisTer) Department of Mechanical Engineering Federal University of Maranhão (UFMA) Maranhão São Luís Brazil

The production of biofuels to be used as bioenergy under combustion processes generates some gaseous emissions (CO, CO2, NOx, SOx, and other pollutants), affecting living organisms and requiring careful assessments. H... 详细信息

The production of biofuels to be used as bioenergy under combustion processes generates some gaseous emissions (CO, CO₂, NO_x, SO_x, and other pollutants), affecting living organisms and requiring careful assessments. However, obtaining such information experimentally for data evaluation is costly and time-consuming and its in situ obtaining for regional biomasses (e.g., those from Northeast Brazil (NEB) is still a major challenge. This paper reports on the application of artificial neural networks (ANNs) for the prediction of the main air pollutants (CO, CO₂, NO, and SO₂) produced during the direct biomass combustion (N₂/O₂:80/20%) with the use of ultimate analysis (carbon, hydrogen, nitrogen, sulfur, and oxygen). 116 worldwide biomasses were used as input data, which is a relevant alternative to overcome the lack of experimental resources in NEB and obtain such information. Cross-validation was conducted with k-fold to optimize the ANNs and performance was analyzed with the use of statistical errors for accuracy assessments. The results showed an acceptable statistical performance for all architectures of ANNs, with 0.001–12.41% MAPE, 0.001–5.82 mg Nm⁻³ MAE, and 0.03–52.30 mg Nm⁻³ RMSE, highlighting the high precision of the emissions studied. On average, the differences between predicted and real values for CO, CO₂, NO, and SO₂ emissions from NEB biomasses were approximately 0.01%, 10⁻⁶%, 0.14%, and 0.05%, respectively. Pearson coefficient provided consistent results of concentration of the ultimate analysis in relation to the emissions studied and effectiveness of the test set in the developed models. © 2024 Elsevier Ltd

关键词： Brazilian northeastern Environmental statistics Evaluation metrics Gaseous emissions Predictive models Thermoconversion

ML_BrainDetection: An Intelligent Model for Brain Tumor Identification Using Machine Learning

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ML_BrainDetection: An Intelligent Model for Brain Tumor Iden...

Mobile, Intelligent, and Ubiquitous Computing Conference (MIUCC), International

作者： Diaa Salama AbdElminaam Magda M. Madbouly Mohamed S Farag Ibrahim A Gomaa Magdy Abd-Elghany Zeid Laith Abualigah Faculty of Computer Science Misr International University Cairo Egypt Faculty of Computers and Artificial Intelligence Benha University Benha Egypt Faculty of Computer and Data Science Alexandria University Alexandria Egypt Computer Science Department Alobour high institute for computer and informatics Cairo Egypt Computer Science Department Al al-Bayt University Mafraq Jordan Department of Electrical and Computer Engineering Lebanese American University Byblos Lebanon Hourani Center for Applied Scientific Research Al-Ahliyya Amman University Amman Jordan MEU Research Unit Middle East University Amman Jordan School of Computer Sciences Universiti Sains Malaysia Pulau Pinang Malaysia School of Engineering and Technology Sunway University Malaysia Petaling Jaya Malaysia

Brain tumors are one of the greatest causes of death worldwide. Due to that, early diagnosis and classification of the tumor would surely help increase the chance of survival for patients worldwide. However, classifying and identifying brain tumors requires certain tools, including using Magnetic Resonance Imaging (MRI) to detect brain tumors. Moreover, many researchers in the past have also built up Computer-Aided Diagnosis (CAD) systems to aid radiologists in their purpose of detecting brain abnormalities and tumors effectively. In this research, extracted multi-modal features like texture, morphological, entropy-based, Scale Invariant Features are proposed, and consequently, certain robust machine learning techniques, which are k-nearest neighbors (KNN), Decision Tree (DT), Support Vector Machine (SVM), Naive Bayes, as well as the Logistic Regression classifier were used to analyze the two data-sets included in the paper, detect tumors found in the brain, not to mention, examining their results, which have then shown the highest accuracy when using the Logistic regression classifier in both data sets, with the Support Vector Machine (SVM) classifier following it, which further support the argument made in the paper.

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A hybrid quantum-classical classifier based on branching multi-scale entanglement renormalization ansatz

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arXiv 2023年

作者： Hou, Yan-Yan Li, Jian Chen, Xiu-Bo Ye, Chong-Qiang School of Artificial Intelligence Beijing University of Posts and Telecommunications Beijing100876 China College of Information Science and Engineering ZaoZhuang University Shandong Zaozhuang277160 China School of Cyberspace Security Security Beijing University of Posts Telecommunications Beijing100876 China Information Security Center State Key Laboratory of Networking and Switching Technology Beijing University of Post and Telecommunications Beijing100876 China GuiZhou University Guizhou Provincial Key Laboratory of Public Big Data Guizhou Guiyang550025 China

Metric learning plays an essential role in image analysis and classification, and it has attracted more and more attention. In this paper, we propose a quantum adversarial metric learning (QAML) model based on the triplet loss function, where samples are embedded into the high-dimensional Hilbert space and the optimal metric is obtained by minimizing the triplet loss function. The QAML model employs entanglement and interference to build superposition states for triplet samples so that only one parameterized quantum circuit is needed to calculate sample distances, which reduces the demand for quantum resources. Considering the QAML model is fragile to adversarial attacks, an adversarial sample generation strategy is designed based on the quantum gradient ascent method, effectively improving the robustness against the functional adversarial attack. Simulation results show that the QAML model can effectively distinguish samples of MNIST and Iris datasets and has higher Ε-robustness accuracy over the general quantum metric learning. The QAML model is a fundamental research problem of machine learning. As a subroutine of classification and clustering tasks, the QAML model opens an avenue for exploring quantum advantages in machine learning. © 2023, CC BY.

关键词： Machine learning

ML_Recognition: A Robust Model for Handwritten Digit Recognition Using Machine Learning Classifiers

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ML_Recognition: A Robust Model for Handwritten Digit Recogni...

Mobile, Intelligent, and Ubiquitous Computing Conference (MIUCC), International

作者： Diaa Salama AbdElminaam Magda M. Madbouly Magdy Abd-Elghany Zeid Laith Abualigah Faculty of Computer Science Misr International University Cairo Egypt Faculty of Computers and Artificial Intelligence Benha University Benha Egypt Faculty of Computer and Data Science Alexandria University Alexandria Egypt Ibrahim Abd Elatif Gomaa Computer Science Department Alobour high institute for computer and informatics Cairo Egypt Computer Science Department Al al-Bayt University Mafraq Jordan Department of Electrical and Computer Engineering Lebanese American University Byblos Lebanon Hourani Center for Applied Scientific Research Al-Ahliyya Amman University Amman Jordan MEU Research Unit Middle East University Amman Jordan School of Computer Sciences Universiti Sains Malaysia Pulau Pinang Malaysia School of Engineering and Technology Sunway University Malaysia Petaling Jaya Malaysia

Handwritten digit recognition is a branch of machine learning in which a computer is taught to recognize hand-written numbers. Classification and regression are applied using deep learning and machine learning algorithms. In this paper, we discussed the efficiency of different algorithms: Random Forest, KNN, Naive Bayes, SVM, CNN, and Decision Tree Algorithm. Those algorithms were applied in the handwritten digit recognition process using the MINIST data set. By comparing each algorithm by training every one of them on the data set, then by testing, we got the best algorithm to get the optimal results with the highest accuracy. After comparing the results of each algorithm, it has shown that the neural network has the best results with 97.3% classification accuracy followed by K- the nearest neighbor with 97.2%.

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