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Anomaly detection in log-event sequences: A federated deep learning approach and open challenges 日志事件序列中的异常检测:联合深度学习方法与开放挑战
Pub Date : 2024-04-27 DOI: 10.1016/j.mlwa.2024.100554
Patrick Himler, Max Landauer, Florian Skopik, Markus Wurzenberger

Anomaly Detection (AD) is an important area to reliably detect malicious behavior and attacks on computer systems. Log data is a rich source of information about systems and thus provides a suitable input for AD. With the sheer amount of log data available today, for years Machine Learning (ML) and more recently Deep Learning (DL) have been applied to create models for AD. Especially when processing complex log data, DL has shown some promising results in recent research to spot anomalies. It is necessary to group these log lines into log-event sequences, to detect anomalous patterns that span over multiple log lines. This work uses a centralized approach using a Long Short-Term Memory (LSTM) model for AD as its basis which is one of the most important approaches to represent long-range temporal dependencies in log-event sequences of arbitrary length. Therefore, we use past information to predict whether future events are normal or anomalous. For the LSTM model we adapt a state of the art open source implementation called LogDeep. For the evaluation, we use a Hadoop Distributed File System (HDFS) data set, which is well studied in current research. In this paper we show that without padding, which is a commonly used preprocessing step that strongly influences the AD process and artificially improves detection results and thus accuracy in lab testing, it is not possible to achieve the same high quality of results shown in literature. With the large quantity of log data, issues arise with the transfer of log data to a central entity where model computation can be done. Federated Learning (FL) tries to overcome this problem, by learning local models simultaneously on edge devices and overcome biases due to a lack of heterogeneity in training data through exchange of model parameters and finally arrive at a converging global model. Processing log data locally takes privacy and legal concerns into account, which could improve coordination and collaboration between researchers, cyber security companies, etc., in the future. Currently, there are only few scientific publications on log-based AD which use FL. Implementing FL gives the advantage of converging models even if the log data are heterogeneously distributed among participants as our results show. Furthermore, by varying individual LSTM model parameters, the results can be greatly improved. Further scientific research will be necessary to optimize FL approaches.

异常检测(AD)是可靠检测计算机系统恶意行为和攻击的一个重要领域。日志数据是系统信息的丰富来源,因此为异常检测提供了合适的输入。由于日志数据量巨大,多年来,机器学习(ML)和最近的深度学习(DL)已被用于创建 AD 模型。特别是在处理复杂的日志数据时,深度学习在最近的研究中显示出了发现异常的良好效果。有必要将这些日志行分组为日志事件序列,以检测跨越多个日志行的异常模式。这项工作采用了一种集中式方法,以 AD 的长短时记忆 (LSTM) 模型为基础,该模型是在任意长度的日志事件序列中表示长程时间依赖性的最重要方法之一。因此,我们利用过去的信息来预测未来事件是正常还是异常。对于 LSTM 模型,我们采用了名为 LogDeep 的最新开源实现。为了进行评估,我们使用了 Hadoop 分布式文件系统(HDFS)数据集,该数据集在当前的研究中得到了充分的研究。在本文中,我们展示了在实验室测试中,如果没有填充这一常用的预处理步骤,就不可能获得与文献中显示的同样高质量的结果。由于日志数据量巨大,将日志数据传输到中央实体进行模型计算就成了问题。联邦学习(FL)试图克服这一问题,它在边缘设备上同时学习本地模型,并通过交换模型参数克服因训练数据缺乏异质性而产生的偏差,最终形成一个趋同的全局模型。本地处理日志数据考虑到了隐私和法律问题,这在未来可以改善研究人员、网络安全公司等之间的协调与合作。目前,只有少数基于日志的 AD 科学出版物使用了 FL。正如我们的研究结果所显示的那样,即使日志数据在参与者之间分布不均,实施 FL 也能带来收敛模型的优势。此外,通过改变单个 LSTM 模型参数,还能大大改善结果。要优化 FL 方法,还需要进一步的科学研究。
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引用次数: 0
A novel variational mode decomposition based convolutional neural network for the identification of freezing of gait intervals for patients with Parkinson's disease 基于变模分解的新型卷积神经网络用于帕金森病患者步态间隔冻结的识别
Pub Date : 2024-04-27 DOI: 10.1016/j.mlwa.2024.100553
Mohamed Shaban

Freezing of gait (FoG) is a debilitating and serious motor system complication of Parkinson's disease (PD) that may expose patients to frequent falls and life-threating injuries. Several artificial and machine learning methods have been proposed for the prediction of FoG based upon a limited time-duration of sensory data, However, most of the related work has been insufficiently trained and tested on smaller datasets compromising the generalizability of the models. Further, the proposed models provided a prediction at a lower rate (e.g., every 7.8 s). In response to the above shortcomings, we propose a novel variational mode decomposition (VMD) based deep learning that is capable of efficiently inferring the occurrence of FoG at a higher time-resolution (i.e., every sampling period of 7.8 ms) and with a subject-independent accuracy up to 98.8 % outperforming the state-of-the-art architectures and the standard LSTM models. The proposed model will enable the prompt detection of FoG episodes and support PD sufferers reducing the likelihood of falls.

步态冻结(FoG)是帕金森病(PD)的一种使人衰弱的严重运动系统并发症,可能使患者频繁跌倒并危及生命。然而,大多数相关工作都没有在较小的数据集上进行充分的训练和测试,从而影响了模型的通用性。此外,所提出的模型提供的预测率较低(例如,每 7.8 秒)。针对上述不足,我们提出了一种基于变异模式分解(VMD)的新型深度学习方法,该方法能够以更高的时间分辨率(即每 7.8 毫秒采样一次)有效推断 FoG 的发生,其与主体无关的准确率高达 98.8%,优于最先进的架构和标准 LSTM 模型。所提出的模型将能及时发现 FoG 事件,并帮助帕金森病患者降低跌倒的可能性。
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引用次数: 0
Spam detection for Youtube video comments using machine learning approaches 利用机器学习方法检测 Youtube 视频评论中的垃圾信息
Pub Date : 2024-04-16 DOI: 10.1016/j.mlwa.2024.100550
Andrew S. Xiao , Qilian Liang

Machine Learning models have the ability to streamline the process by which Youtube video comments are filtered between legitimate comments (ham) and spam. In order to integrate machine learning models into regular usage on media-sharing platforms, recent approaches have aimed to develop models trained on Youtube comments, which have emerged as valuable tools for the classification and have enabled the identification of spam content and enhancing user experience. In this paper, eight machine learning approaches are applied to spam detection for YouTube comments. The eight machine learning models include Gaussian Naive Bayes, logistic regression, K-nearest neighbors (KNN) classifier, multi-layer perceptron (MLP), support vector machine (SVM) classifier, random forest classifier, decision tree classifier, and voting classifier. All eight models perform very well, specifically random forest approach can achieve almost perfect performance with average precision of 100% and AUC-ROC of 0.9841. The computational complexity of the eight machine learning approaches are compared.

机器学习模型能够简化 Youtube 视频评论在合法评论(ham)和垃圾评论之间的过滤过程。为了将机器学习模型集成到媒体共享平台的常规使用中,最近的方法旨在开发针对 Youtube 评论训练的模型,这些模型已成为有价值的分类工具,能够识别垃圾内容并提升用户体验。本文将八种机器学习方法应用于 YouTube 评论的垃圾邮件检测。这八种机器学习模型包括高斯奈维贝叶、逻辑回归、K-近邻(KNN)分类器、多层感知器(MLP)、支持向量机(SVM)分类器、随机森林分类器、决策树分类器和投票分类器。所有八个模型的表现都非常出色,特别是随机森林方法几乎达到了完美的表现,平均精度为 100%,AUC-ROC 为 0.9841。比较了八种机器学习方法的计算复杂度。
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引用次数: 0
Evaluation of streamflow predictions from LSTM models in water- and energy-limited regions in the United States 评估 LSTM 模型在美国限水和限能地区的水流预测结果
Pub Date : 2024-04-16 DOI: 10.1016/j.mlwa.2024.100551
Kul Khand , Gabriel B. Senay

The application of Long Short-Term Memory (LSTM) models for streamflow predictions has been an area of rapid development, supported by advancements in computing technology, increasing availability of spatiotemporal data, and availability of historical data that allows for training data-driven LSTM models. Several studies have focused on improving the performance of LSTM models; however, few studies have assessed the applicability of these LSTM models across different hydroclimate regions. This study investigated the single-basin trained local (one model for each basin), multi-basin trained regional (one model for one region), and grand (one model for several regions) models for predicting daily streamflow in water-limited Great Basin (18 basins) and energy-limited New England (27 basins) regions in the United States using the CAMELS (Catchment Attributes and Meteorology for Large-sample Studies) data set. The results show a general pattern of higher accuracy in daily streamflow predictions from the regional model when compared to local or grand models for most basins in the New England region. For the Great Basin region, local models provided smaller errors for most basins and substantially lower for those basins with relatively larger errors from the regional and grand models. The evaluation of one-layer and three-layer LSTM network architectures trained with 1-day lag information indicates that the addition of model complexity by increasing the number of layers may not necessarily increase the model skill for improving streamflow predictions. Findings from our study highlight the strengths and limitations of LSTM models across contrasting hydroclimate regions in the United States, which could be useful for local and regional scale decisions using standalone or potential integration of data-driven LSTM models with physics-based hydrological models.

由于计算技术的进步、时空数据可用性的提高以及可用于训练数据驱动型 LSTM 模型的历史数据的可用性,将长短期记忆(LSTM)模型应用于河水流量预测已成为一个快速发展的领域。一些研究重点关注提高 LSTM 模型的性能,但很少有研究评估这些 LSTM 模型在不同水文气候区域的适用性。本研究利用 CAMELS(用于大样本研究的流域属性和气象学)数据集,研究了单流域训练的本地模型(每个流域一个模型)、多流域训练的区域模型(一个区域一个模型)和大模型(多个区域一个模型),用于预测美国水量有限的大盆地(18 个流域)和能量有限的新英格兰(27 个流域)地区的日溪流。结果表明,在新英格兰地区的大多数流域,区域模式与地方模式或总体模式相比,对日径流量预测的精度普遍较高。在大盆地地区,地方模式对大多数流域的预测误差较小,而对那些区域模式和总体模式误差相对较大的流域的预测误差则要小得多。对使用 1 天滞后信息训练的单层和三层 LSTM 网络结构的评估表明,通过增加层数来增加模型的复杂性并不一定能提高模型的技能,从而改善对河水流量的预测。我们的研究结果凸显了 LSTM 模型在美国不同水文气候区域的优势和局限性,这对于使用独立的 LSTM 模型或将数据驱动的 LSTM 模型与基于物理的水文模型进行潜在整合的地方和区域决策非常有用。
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引用次数: 0
Deep learning-based spatial-temporal graph neural networks for price movement classification in crude oil and precious metal markets 基于深度学习的时空图神经网络用于原油和贵金属市场价格走势分类
Pub Date : 2024-04-15 DOI: 10.1016/j.mlwa.2024.100552
Parisa Foroutan, Salim Lahmiri

In this study, we adapt three spatial-temporal graph neural network models to the unique characteristics of crude oil, gold, and silver markets for forecasting purposes. It aims to be the first to (i) explore the potential of spatial-temporal graph neural networks family for price forecasting of these markets, (ii) examine the role of attention mechanism in improving forecasting accuracy, and (iii) integrate various sources of predictors for better performance. Specifically, we present three distinct models: Multivariate Time Series Graph Neural Networks with Temporal Attention and Learnable Adjacency matrix (MTGNN-TAttLA), Spatial Attention Graph with Temporal Convolutional Networks (SAG-TCN), and Attention-based Spatial-Temporal Graph Convolutional Networks (ASTGCN), to capture the intricate interplay of spatial and temporal dependencies within crude oil and precious metals markets. Moreover, the effectiveness of the attention mechanism in improving models' accuracies is shown. Our empirical results reveal remarkable prediction accuracy, with all three models outperforming conventional deep learning methods such as Temporal Convolutional Networks (TCN), long short-term memory networks (LSTM) and convolutional neural networks (CNN). The MTGNN-TAttLA model, enriched with a temporal attention mechanism, exhibits exceptional performance in predicting the direction of price movement in the WTI, Brent, and silver markets, while ASTGCN is the best-performing model for the gold market. Additionally, we observed that incorporating technical indicators from the crude oil and precious metal markets into the graph structure has improved the classification accuracy of spatial-temporal graph neural networks.

在本研究中,我们根据原油、黄金和白银市场的独特特征,调整了三种时空图神经网络模型,以达到预测目的。该研究旨在首次(i)探索空间-时间图神经网络系列在预测这些市场价格方面的潜力,(ii)研究注意力机制在提高预测准确性方面的作用,以及(iii)整合各种来源的预测因子以获得更好的性能。具体来说,我们提出了三种不同的模型:具有时间注意力和可学习邻接矩阵的多变量时间序列图神经网络(MTGNN-TAttLA)、具有时间卷积网络的空间注意力图(SAG-TCN)和基于注意力的空间-时间图卷积网络(ASTGCN),以捕捉原油和贵金属市场中错综复杂的时空依赖关系。此外,我们还展示了注意力机制在提高模型准确性方面的有效性。我们的实证结果表明,这三种模型的预测准确性都很高,优于传统的深度学习方法,如时序卷积网络(TCN)、长短期记忆网络(LSTM)和卷积神经网络(CNN)。MTGNN-TAttLA 模型丰富了时间注意力机制,在预测 WTI、布伦特和白银市场的价格变动方向方面表现出色,而 ASTGCN 是预测黄金市场的最佳模型。此外,我们还观察到,将原油和贵金属市场的技术指标纳入图结构提高了时空图神经网络的分类准确性。
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引用次数: 0
INSTRAS: INfrared Spectroscopic imaging-based TRAnsformers for medical image Segmentation INSTRAS:基于红外光谱成像的医学图像分割 TRAnsformers
Pub Date : 2024-04-04 DOI: 10.1016/j.mlwa.2024.100549
Hangzheng Lin , Kianoush Falahkheirkhah , Volodymyr Kindratenko , Rohit Bhargava

Infrared (IR) spectroscopic imaging is of potentially wide use in medical imaging applications due to its ability to capture both chemical and spatial information. This complexity of the data both necessitates using machine intelligence as well as presents an opportunity to harness a high-dimensionality data set that offers far more information than today’s manually-interpreted images. While convolutional neural networks (CNNs), including the well-known U-Net model, have demonstrated impressive performance in image segmentation, the inherent locality of convolution limits the effectiveness of these models for encoding IR data, resulting in suboptimal performance. In this work, we propose an INfrared Spectroscopic imaging-based TRAnsformers for medical image Segmentation (INSTRAS). This novel model leverages the strength of the transformer encoders to segment IR breast images effectively. Incorporating skip-connection and transformer encoders, INSTRAS overcomes the issue of pure convolution models, such as the difficulty of capturing long-range dependencies. To evaluate the performance of our model and existing convolutional models, we conducted training on various encoder–decoder models using a breast dataset of IR images. INSTRAS, utilizing 9 spectral bands for segmentation, achieved a remarkable AUC score of 0.9788, underscoring its superior capabilities compared to purely convolutional models. These experimental results attest to INSTRAS’s advanced and improved segmentation abilities for IR imaging.

红外(IR)光谱成像能够捕捉化学和空间信息,因此在医学成像应用中具有广泛的潜在用途。数据的这种复杂性既要求使用机器智能,也为利用高维度数据集提供了机会,该数据集提供的信息量远远超过目前人工解读的图像。虽然卷积神经网络(CNN),包括著名的 U-Net 模型,在图像分割方面表现出了令人印象深刻的性能,但卷积固有的局部性限制了这些模型对红外数据编码的有效性,导致性能不理想。在这项工作中,我们提出了一种基于红外光谱成像的医学图像分割 TRAnsformers(INSTRAS)。这一新颖的模型利用变压器编码器的优势有效分割红外乳腺图像。INSTRAS 结合了跳接和变压器编码器,克服了纯卷积模型的问题,如难以捕捉长距离依赖关系。为了评估我们的模型和现有卷积模型的性能,我们使用乳腺红外图像数据集对各种编码器-解码器模型进行了训练。INSTRAS 利用 9 个光谱波段进行分割,取得了 0.9788 的出色 AUC 分数,与纯粹的卷积模型相比凸显了其卓越的能力。这些实验结果证明了 INSTRAS 在红外图像分割方面的先进性和改进性。
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引用次数: 0
A survey of malware detection using deep learning 利用深度学习检测恶意软件的调查
Pub Date : 2024-03-20 DOI: 10.1016/j.mlwa.2024.100546
Ahmed Bensaoud, Jugal Kalita, Mahmoud Bensaoud

The problem of malicious software (malware) detection and classification is a complex task, and there is no perfect approach. There is still a lot of work to be done. Unlike most other research areas, standard benchmarks are difficult to find for malware detection. This paper aims to investigate recent advances in malware detection on MacOS, Windows, iOS, Android, and Linux using deep learning (DL) by investigating DL in text and image classification, the use of pre-trained and multi-task learning models for malware detection approaches to obtain high accuracy and which the best approach if we have a standard benchmark dataset. We discuss the issues and the challenges in malware detection using DL classifiers by reviewing the effectiveness of these DL classifiers and their inability to explain their decisions and actions to DL developers presenting the need to use Explainable Machine Learning (XAI) or Interpretable Machine Learning (IML) programs. Additionally, we discuss the impact of adversarial attacks on deep learning models, negatively affecting their generalization capabilities and resulting in poor performance on unseen data. We believe there is a need to train and test the effectiveness and efficiency of the current state-of-the-art deep learning models on different malware datasets. We examine eight popular DL approaches on various datasets. This survey will help researchers develop a general understanding of malware recognition using deep learning.

恶意软件(恶意软件)的检测和分类是一项复杂的任务,目前还没有完美的方法。仍有大量工作要做。与大多数其他研究领域不同,恶意软件检测很难找到标准基准。本文旨在研究使用深度学习(DL)在 MacOS、Windows、iOS、Android 和 Linux 上进行恶意软件检测的最新进展,具体方法包括研究 DL 在文本和图像分类中的应用、在恶意软件检测方法中使用预训练和多任务学习模型以获得高准确率,以及如果我们有标准基准数据集,哪种方法最好。我们讨论了使用 DL 分类器进行恶意软件检测的问题和挑战,回顾了这些 DL 分类器的有效性,以及它们无法向 DL 开发人员解释其决策和操作的问题,从而提出了使用可解释机器学习 (XAI) 或可解释机器学习 (IML) 程序的必要性。此外,我们还讨论了对抗性攻击对深度学习模型的影响,这种攻击会对其泛化能力产生负面影响,并导致其在未见数据上表现不佳。我们认为有必要在不同的恶意软件数据集上训练和测试当前最先进的深度学习模型的有效性和效率。我们在各种数据集上研究了八种流行的深度学习方法。这项调查将有助于研究人员对使用深度学习识别恶意软件有一个总体了解。
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引用次数: 0
A machine learning approach feature to forecast the future performance of the universities in Canada 预测加拿大大学未来表现的机器学习方法特征
Pub Date : 2024-03-19 DOI: 10.1016/j.mlwa.2024.100548
Leslie J. Wardley , Enayat Rajabi , Saman Hassanzadeh Amin , Monisha Ramesh

University ranking is a technique of measuring the performance of Higher Education Institutions (HEIs) by evaluating them on various criteria like student satisfaction, expenditure, research and teaching quality, citation count, grants, and enrolment. Ranking has been determined as a vital factor that helps students decide which institution to attend. Hence, universities seek to increase their overall rank and use these measures of success in their marketing communications and prominently place their ranked status on their institution's websites. Despite decades of research on ranking methods, a limited number of studies have leveraged predictive analytics and machine learning to rank universities. In this article, we collected 49 Canadian universities’ data for 2017–2021 and divided them based on Maclean's categories into Primarily Undergraduate, Comprehensive, and Medical/Doctoral Universities. After identifying the input and output components, we leveraged various feature engineering and machine learning techniques to predict the universities’ ranks. We used Pearson Correlation, Feature Importance, and Chi-Square as the feature engineering methods, and the results show that “student to faculty ratio,” “total number of citations”, and “total number of Grants” are the most important factors in ranking Canadian universities. Also, the Random Forest machine learning model for the “primarily undergraduate category,” the Voting classifier model for the “comprehensive category” and the Gradient Boosting model for the “medical/doctoral category” performed the best. The selected machine learning models were evaluated based on accuracy, precision, F1 score, and recall.

大学排名是一种衡量高等教育机构(HEIs)表现的技术,通过学生满意度、支出、研究和教学质量、引用次数、拨款和入学率等各种标准对其进行评估。排名被认为是帮助学生决定就读哪所院校的重要因素。因此,各大学都在努力提高自己的综合排名,在市场宣传中使用这些衡量成功的标准,并在学校网站的显著位置公布自己的排名情况。尽管对排名方法的研究已有数十年历史,但利用预测分析和机器学习对大学进行排名的研究数量有限。在本文中,我们收集了 49 所加拿大大学 2017-2021 年的数据,并根据麦克林的分类将其分为主要本科大学、综合大学和医科大学/博士生大学。在确定输入和输出成分后,我们利用各种特征工程和机器学习技术来预测大学的排名。结果表明,"师生比例"、"引用总数 "和 "资助总数 "是加拿大大学排名的最重要因素。此外,用于 "主要本科生类别 "的随机森林机器学习模型、用于 "综合类别 "的投票分类器模型和用于 "医学/博士类别 "的梯度提升模型表现最佳。根据准确率、精确度、F1 分数和召回率对所选的机器学习模型进行了评估。
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引用次数: 0
Augmenting roadway safety with machine learning and deep learning: Pothole detection and dimension estimation using in-vehicle technologies 利用机器学习和深度学习增强道路安全:利用车载技术进行坑洞检测和尺寸估算
Pub Date : 2024-03-13 DOI: 10.1016/j.mlwa.2024.100547
Cuthbert Ruseruka , Judith Mwakalonge , Gurcan Comert , Saidi Siuhi , Frank Ngeni , Quincy Anderson

Detection and estimation of pothole dimensions is an essential step in road maintenance. Aging, heavy rainfall, traffic, and weak underlying layers may cause pavement potholes. Potholes can cause accidents when drivers lose control after hitting or swerving to avoid them, which may lead to injuries or fatal crashes. Also, potholes may result in property damages, such as flat tires, scrapes, dents, and leaks. Additionally, potholes are costly; for example, in the United States, potholes cost drivers about $3 Billion annually. Traditional ways of attending to potholes involve field surveys carried out by skilled personnel to determine their sizes for quantity and cost estimates. This process is expensive, prone to errors, subjectivity, unsafe, and time-consuming. Some authorities use sensor vehicles to carry out the surveys, a method that is accurate, safer, and faster than the traditional approach but much more expensive; therefore, not all authorities can afford them. To avoid these challenges, a modern, real-time, cost-effective approach is proposed to ensure the efficient and fast process of pothole maintenance. This paper presents a Deep Learning model trained using the You Only Look Once (YOLO) algorithm to capture potholes and estimate their dimensions and locations using only built-in vehicle technologies. The model attained 93.0 % precision, 91.6 % recall, 87.0 % F1-score, and 96.3 % mAP. A statistical analysis of the on-site test results indicates that the results are significant at a 5 % level, with a p-value of 0.037. This approach provides an economical and faster way of monitoring road surface conditions.

检测和估算坑洞尺寸是道路维护的重要步骤。老化、暴雨、交通和薄弱的底层都可能造成路面坑洞。当驾驶员为躲避坑洞而撞击或急转弯后失去控制时,坑洞可能会引发事故,导致人员受伤或死亡。此外,坑洼还可能造成财产损失,如爆胎、刮伤、凹陷和漏水。此外,坑洼路面的成本也很高,例如,在美国,坑洼路面每年给驾驶员造成的损失约为 30 亿美元。处理坑洞的传统方法是由专业人员进行实地勘察,确定坑洞的大小,以估算数量和成本。这一过程成本高昂、容易出错、主观性强、不安全且耗时。有些部门使用感应车辆进行勘测,这种方法比传统方法更准确、更安全、更快捷,但成本也更高,因此并非所有部门都能负担得起。为了避免这些挑战,本文提出了一种实时、经济高效的现代方法,以确保高效、快速地进行坑洞维护。本文介绍了一种使用 "只看一次"(YOLO)算法训练的深度学习模型,该模型仅使用内置的车辆技术来捕捉坑洞并估计其尺寸和位置。该模型的精确度为 93.0%,召回率为 91.6%,F1 分数为 87.0%,mAP 为 96.3%。对现场测试结果的统计分析显示,测试结果在 5% 的水平上具有显著性,P 值为 0.037。这种方法为监测路面状况提供了一种经济、快捷的方式。
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引用次数: 0
Efficient surrogate models for materials science simulations: Machine learning-based prediction of microstructure properties 用于材料科学模拟的高效替代模型:基于机器学习的微观结构特性预测
Pub Date : 2024-03-11 DOI: 10.1016/j.mlwa.2024.100544
Binh Duong Nguyen , Pavlo Potapenko , Aytekin Demirci , Kishan Govind , Sébastien Bompas , Stefan Sandfeld

Determining, understanding, and predicting the so-called structure–property relation is an important task in many scientific disciplines, such as chemistry, biology, meteorology, physics, engineering, and materials science. Structure refers to the spatial distribution of, e.g., substances, material, or matter in general, while property is a resulting characteristic that usually depends in a non-trivial way on spatial details of the structure. Traditionally, forward simulations models have been used for such tasks. Recently, several machine learning algorithms have been applied in these scientific fields to enhance and accelerate simulation models or as surrogate models. In this work, we develop and investigate the applications of six machine learning techniques based on two different datasets from the domain of materials science: data from a two-dimensional Ising model for predicting the formation of magnetic domains and data representing the evolution of dual-phase microstructures from the Cahn–Hilliard model. We analyze the accuracy and robustness of all models and elucidate the reasons for the differences in their performances. The impact of including domain knowledge through tailored features is studied, and general recommendations based on the availability and quality of training data are derived from this.

确定、理解和预测所谓的结构-性质关系是化学、生物学、气象学、物理学、工程学和材料科学等许多科学学科的一项重要任务。结构指的是物质、材料或一般物质的空间分布,而属性则是由此产生的特性,通常以非对称的方式取决于结构的空间细节。传统上,前向模拟模型被用于此类任务。最近,一些机器学习算法被应用于这些科学领域,以增强和加速模拟模型或作为替代模型。在这项工作中,我们基于材料科学领域的两个不同数据集,开发并研究了六种机器学习技术的应用:二维伊辛模型预测磁畴形成的数据,以及卡恩-希利亚德模型代表双相微结构演变的数据。我们分析了所有模型的准确性和稳健性,并阐明了它们性能差异的原因。我们还研究了通过定制特征纳入领域知识的影响,并由此得出了基于训练数据的可用性和质量的一般性建议。
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引用次数: 0
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Machine learning with applications
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