Imaging-free object classification under photon-limited detection via machine learning with simulated training data

Understanding the interaction of multiple types of adsorbate molecules on solid surfaces is crucial to establishing the stability of catalysts under various chemical environments. Computational studies on the high coverage and mixed coverages of reaction intermediates are still challenging, especially for transition-metal compounds. In this work, we present a framework to predict differential adsorption energies and identify low-energy structures under high- and mixed-adsorbate coverages on oxide materials. The approach uses Gaussian process machine-learning models with quantified uncertainty in conjunction with an iterative training algorithm to actively identify the training set. The framework is demonstrated for the mixed adsorption of CHx, NHx and OHx species on the oxygen vacancy and pristine rutile TiO2(110) surface sites. The results indicate that the proposed algorithm is highly efficient at identifying the most valuable training data, and is able to predict differential adsorption energies with a mean absolute error of ~0.3 eV based on <25% of the total DFT data. The algorithm is also used to identify 76% of the low-energy structures based on <30% of the total DFT data, enabling construction of surface phase diagrams that account for high and mixed coverage as a function of the chemical potential of C, H, O, and N. Furthermore, the computational scaling indicates the algorithm scales nearly linearly (N1.12) as the number of adsorbates increases. This framework can be directly extended to metals, metal oxides, and other materials, providing a practical route toward the investigation of the behavior of catalysts under high-coverage conditions.

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Optimization of Diabetes Training DATA using Machine Learning Algorithms

International Journal of Computer Sciences and Engineering ◽

10.26438/ijcse/v6i2.283286 ◽

2018 ◽

Vol 6 (2) ◽

pp. 283-286

Author(s):

M. Samba Siva Rao ◽

◽

M.Yaswanth . ◽

K. Raghavendra Swamy ◽

◽

...

Keyword(s):

Machine Learning ◽

Learning Algorithms ◽

Machine Learning Algorithms ◽

Training Data

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Comparative Analysis of Machine Learning Techniques Using Predictive Modeling

Recent Advances in Computer Science and Communications ◽

10.2174/2666255813999200904164539 ◽

2020 ◽

Vol 13 ◽

Author(s):

Ritu Khandelwal ◽

Hemlata Goyal ◽

Rajveer Singh Shekhawat

Keyword(s):

Machine Learning ◽

Comparative Analysis ◽

Data Science ◽

Training Data ◽

Machine Learning Techniques ◽

Future Trends ◽

Data Set ◽

Learning Stage ◽

Learning Techniques ◽

Different Types

Introduction: Machine learning is an intelligent technology that works as a bridge between businesses and data science. With the involvement of data science, the business goal focuses on findings to get valuable insights on available data. The large part of Indian Cinema is Bollywood which is a multi-million dollar industry. This paper attempts to predict whether the upcoming Bollywood Movie would be Blockbuster, Superhit, Hit, Average or Flop. For this Machine Learning techniques (classification and prediction) will be applied. To make classifier or prediction model first step is the learning stage in which we need to give the training data set to train the model by applying some technique or algorithm and after that different rules are generated which helps to make a model and predict future trends in different types of organizations. Methods: All the techniques related to classification and Prediction such as Support Vector Machine(SVM), Random Forest, Decision Tree, Naïve Bayes, Logistic Regression, Adaboost, and KNN will be applied and try to find out efficient and effective results. All these functionalities can be applied with GUI Based workflows available with various categories such as data, Visualize, Model, and Evaluate. Result: To make classifier or prediction model first step is learning stage in which we need to give the training data set to train the model by applying some technique or algorithm and after that different rules are generated which helps to make a model and predict future trends in different types of organizations Conclusion: This paper focuses on Comparative Analysis that would be performed based on different parameters such as Accuracy, Confusion Matrix to identify the best possible model for predicting the movie Success. By using Advertisement Propaganda, they can plan for the best time to release the movie according to the predicted success rate to gain higher benefits. Discussion: Data Mining is the process of discovering different patterns from large data sets and from that various relationships are also discovered to solve various problems that come in business and helps to predict the forthcoming trends. This Prediction can help Production Houses for Advertisement Propaganda and also they can plan their costs and by assuring these factors they can make the movie more profitable.

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Multilayer Soil Moisture Mapping at a Regional Scale from Multisource Data via a Machine Learning Method

Remote Sensing ◽

10.3390/rs11030284 ◽

2019 ◽

Vol 11 (3) ◽

pp. 284 ◽

Cited By ~ 1

Author(s):

Linglin Zeng ◽

Shun Hu ◽

Daxiang Xiang ◽

Xiang Zhang ◽

Deren Li ◽

...

Keyword(s):

Machine Learning ◽

Soil Moisture ◽

Regional Scale ◽

Remotely Sensed ◽

Temporal Variations ◽

Training Data ◽

Estimation Accuracy ◽

Learning Approaches ◽

Remotely Sensed Data ◽

Deep Soil

Soil moisture mapping at a regional scale is commonplace since these data are required in many applications, such as hydrological and agricultural analyses. The use of remotely sensed data for the estimation of deep soil moisture at a regional scale has received far less emphasis. The objective of this study was to map the 500-m, 8-day average and daily soil moisture at different soil depths in Oklahoma from remotely sensed and ground-measured data using the random forest (RF) method, which is one of the machine-learning approaches. In order to investigate the estimation accuracy of the RF method at both a spatial and a temporal scale, two independent soil moisture estimation experiments were conducted using data from 2010 to 2014: a year-to-year experiment (with a root mean square error (RMSE) ranging from 0.038 to 0.050 m3/m3) and a station-to-station experiment (with an RMSE ranging from 0.044 to 0.057 m3/m3). Then, the data requirements, importance factors, and spatial and temporal variations in estimation accuracy were discussed based on the results using the training data selected by iterated random sampling. The highly accurate estimations of both the surface and the deep soil moisture for the study area reveal the potential of RF methods when mapping soil moisture at a regional scale, especially when considering the high heterogeneity of land-cover types and topography in the study area.

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Building Damage Detection from Post-Event Aerial Imagery Using Single Shot Multibox Detector

Applied Sciences ◽

10.3390/app9061128 ◽

2019 ◽

Vol 9 (6) ◽

pp. 1128 ◽

Cited By ~ 12

Author(s):

Yundong Li ◽

Wei Hu ◽

Han Dong ◽

Xueyan Zhang

Keyword(s):

Machine Learning ◽

Data Augmentation ◽

Hurricane Sandy ◽

Training Data ◽

Aerial Images ◽

Detection Methods ◽

Single Shot ◽

Data Set ◽

Augmentation Strategies ◽

Post Disaster

Using aerial cameras, satellite remote sensing or unmanned aerial vehicles (UAV) equipped with cameras can facilitate search and rescue tasks after disasters. The traditional manual interpretation of huge aerial images is inefficient and could be replaced by machine learning-based methods combined with image processing techniques. Given the development of machine learning, researchers find that convolutional neural networks can effectively extract features from images. Some target detection methods based on deep learning, such as the single-shot multibox detector (SSD) algorithm, can achieve better results than traditional methods. However, the impressive performance of machine learning-based methods results from the numerous labeled samples. Given the complexity of post-disaster scenarios, obtaining many samples in the aftermath of disasters is difficult. To address this issue, a damaged building assessment method using SSD with pretraining and data augmentation is proposed in the current study and highlights the following aspects. (1) Objects can be detected and classified into undamaged buildings, damaged buildings, and ruins. (2) A convolution auto-encoder (CAE) that consists of VGG16 is constructed and trained using unlabeled post-disaster images. As a transfer learning strategy, the weights of the SSD model are initialized using the weights of the CAE counterpart. (3) Data augmentation strategies, such as image mirroring, rotation, Gaussian blur, and Gaussian noise processing, are utilized to augment the training data set. As a case study, aerial images of Hurricane Sandy in 2012 were maximized to validate the proposed method’s effectiveness. Experiments show that the pretraining strategy can improve of 10% in terms of overall accuracy compared with the SSD trained from scratch. These experiments also demonstrate that using data augmentation strategies can improve mAP and mF1 by 72% and 20%, respectively. Finally, the experiment is further verified by another dataset of Hurricane Irma, and it is concluded that the paper method is feasible.

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Detection of untreated sewage discharges to watercourses using machine learning

npj Clean Water ◽

10.1038/s41545-021-00108-3 ◽

2021 ◽

Vol 4 (1) ◽

Author(s):

Peter Hammond ◽

Michael Suttie ◽

Vaughan T. Lewis ◽

Ashley P. Smith ◽

Andrew C. Singer

Keyword(s):

Machine Learning ◽

Wastewater Treatment ◽

Wastewater Treatment Plants ◽

Training Data ◽

Regulatory Oversight ◽

Untreated Wastewater ◽

Untreated Sewage ◽

Water Companies ◽

Analytical Approaches ◽

Sewage Discharges

AbstractMonitoring and regulating discharges of wastewater pollution in water bodies in England is the duty of the Environment Agency. Identification and reporting of pollution events from wastewater treatment plants is the duty of operators. Nevertheless, in 2018, over 400 sewage pollution incidents in England were reported by the public. We present novel pollution event reporting methodologies to identify likely untreated sewage spills from wastewater treatment plants. Daily effluent flow patterns at two wastewater treatment plants were supplemented by operator-reported incidents of untreated sewage discharges. Using machine learning, known spill events served as training data. The probability of correctly classifying a randomly selected pair of ‘spill’ and ‘no-spill’ effluent patterns was above 96%. Of 7160 days without operator-reported spills, 926 were classified as involving a ‘spill’. The analysis also suggests that both wastewater treatment plants made non-compliant discharges of untreated sewage between 2009 and 2020. This proof-of-principle use of machine learning to detect untreated wastewater discharges can help water companies identify malfunctioning treatment plants and inform agencies of unsatisfactory regulatory oversight. Real-time, open access flow and alarm data and analytical approaches will empower professional and citizen scientific scrutiny of the frequency and impact of untreated wastewater discharges, particularly those unreported by operators.

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SCOUR: a stepwise machine learning framework for predicting metabolite-dependent regulatory interactions

BMC Bioinformatics ◽

10.1186/s12859-021-04281-7 ◽

2021 ◽

Vol 22 (1) ◽

Author(s):

Justin Y. Lee ◽

Britney Nguyen ◽

Carlos Orosco ◽

Mark P. Styczynski

Keyword(s):

Machine Learning ◽

Metabolic Networks ◽

Sampling Frequency ◽

Low Noise ◽

Training Data ◽

High Noise ◽

Regulatory Interactions ◽

Learning Framework ◽

Metabolic Systems ◽

Noise Data

Abstract Background The topology of metabolic networks is both well-studied and remarkably well-conserved across many species. The regulation of these networks, however, is much more poorly characterized, though it is known to be divergent across organisms—two characteristics that make it difficult to model metabolic networks accurately. While many computational methods have been built to unravel transcriptional regulation, there have been few approaches developed for systems-scale analysis and study of metabolic regulation. Here, we present a stepwise machine learning framework that applies established algorithms to identify regulatory interactions in metabolic systems based on metabolic data: stepwise classification of unknown regulation, or SCOUR. Results We evaluated our framework on both noiseless and noisy data, using several models of varying sizes and topologies to show that our approach is generalizable. We found that, when testing on data under the most realistic conditions (low sampling frequency and high noise), SCOUR could identify reaction fluxes controlled only by the concentration of a single metabolite (its primary substrate) with high accuracy. The positive predictive value (PPV) for identifying reactions controlled by the concentration of two metabolites ranged from 32 to 88% for noiseless data, 9.2 to 49% for either low sampling frequency/low noise or high sampling frequency/high noise data, and 6.6–27% for low sampling frequency/high noise data, with results typically sufficiently high for lab validation to be a practical endeavor. While the PPVs for reactions controlled by three metabolites were lower, they were still in most cases significantly better than random classification. Conclusions SCOUR uses a novel approach to synthetically generate the training data needed to identify regulators of reaction fluxes in a given metabolic system, enabling metabolomics and fluxomics data to be leveraged for regulatory structure inference. By identifying and triaging the most likely candidate regulatory interactions, SCOUR can drastically reduce the amount of time needed to identify and experimentally validate metabolic regulatory interactions. As high-throughput experimental methods for testing these interactions are further developed, SCOUR will provide critical impact in the development of predictive metabolic models in new organisms and pathways.

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Quantum chemical benchmark databases of gold-standard dimer interaction energies

Scientific Data ◽

10.1038/s41597-021-00833-x ◽

2021 ◽

Vol 8 (1) ◽

Author(s):

Alexander G. Donchev ◽

Andrew G. Taube ◽

Elizabeth Decolvenaere ◽

Cory Hargus ◽

Robert T. McGibbon ◽

...

Keyword(s):

Machine Learning ◽

Gold Standard ◽

Training Data ◽

Structure Theory ◽

Cluster Method ◽

Coupled Cluster ◽

Interaction Energies ◽

Gold Standard Method ◽

Representative Subset ◽

Semi Empirical

AbstractAdvances in computational chemistry create an ongoing need for larger and higher-quality datasets that characterize noncovalent molecular interactions. We present three benchmark collections of quantum mechanical data, covering approximately 3,700 distinct types of interacting molecule pairs. The first collection, which we refer to as DES370K, contains interaction energies for more than 370,000 dimer geometries. These were computed using the coupled-cluster method with single, double, and perturbative triple excitations [CCSD(T)], which is widely regarded as the gold-standard method in electronic structure theory. Our second benchmark collection, a core representative subset of DES370K called DES15K, is intended for more computationally demanding applications of the data. Finally, DES5M, our third collection, comprises interaction energies for nearly 5,000,000 dimer geometries; these were calculated using SNS-MP2, a machine learning approach that provides results with accuracy comparable to that of our coupled-cluster training data. These datasets may prove useful in the development of density functionals, empirically corrected wavefunction-based approaches, semi-empirical methods, force fields, and models trained using machine learning methods.

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NLOS Multipath Classification of GNSS Signal Correlation Output Using Machine Learning

Sensors ◽

10.3390/s21072503 ◽

2021 ◽

Vol 21 (7) ◽

pp. 2503

Author(s):

Taro Suzuki ◽

Yoshiharu Amano

Keyword(s):

Machine Learning ◽

Satellite System ◽

Training Data ◽

Support Vector ◽

Positioning Errors ◽

Automated Method ◽

Global Navigation Satellite ◽

Better Than ◽

Signal Correlation

This paper proposes a method for detecting non-line-of-sight (NLOS) multipath, which causes large positioning errors in a global navigation satellite system (GNSS). We use GNSS signal correlation output, which is the most primitive GNSS signal processing output, to detect NLOS multipath based on machine learning. The shape of the multi-correlator outputs is distorted due to the NLOS multipath. The features of the shape of the multi-correlator are used to discriminate the NLOS multipath. We implement two supervised learning methods, a support vector machine (SVM) and a neural network (NN), and compare their performance. In addition, we also propose an automated method of collecting training data for LOS and NLOS signals of machine learning. The evaluation of the proposed NLOS detection method in an urban environment confirmed that NN was better than SVM, and 97.7% of NLOS signals were correctly discriminated.

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