scholarly journals Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

2018 ◽  
Author(s):  
Noé Sturm ◽  
Jiangming Sun ◽  
Yves Vandriessche ◽  
Andreas Mayr ◽  
Günter Klambauer ◽  
...  
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
High Throughput ◽  
Scaffold Hopping ◽  
Learning Models ◽  
Industrial Data ◽  
Structural Descriptors ◽  
Bioactivity Profile ◽  
Machine Learning Models

<div>This article describes an application of high-throughput fingerprints (HTSFP) built upon industrial data accumulated over the years. </div><div>The fingerprint was used to build machine learning models (multi-task deep learning + SVM) for compound activity predictions towards a panel of 131 targets. </div><div>Quality of the predictions and the scaffold hopping potential of the HTSFP were systematically compared to traditional structural descriptors ECFP. </div><div><br></div>

scholarly journals Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

2018 ◽  
Author(s):  
Noé Sturm ◽  
Jiangming Sun ◽  
Yves Vandriessche ◽  
Andreas Mayr ◽  
Günter Klambauer ◽  
...  
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
High Throughput ◽  
Scaffold Hopping ◽  
Learning Models ◽  
Industrial Data ◽  
Structural Descriptors ◽  
Bioactivity Profile ◽  
Machine Learning Models

<div>This article describes an application of high-throughput fingerprints (HTSFP) built upon industrial data accumulated over the years. </div><div>The fingerprint was used to build machine learning models (multi-task deep learning + SVM) for compound activity predictions towards a panel of 131 targets. </div><div>Quality of the predictions and the scaffold hopping potential of the HTSFP were systematically compared to traditional structural descriptors ECFP. </div><div><br></div>

Data science in economics: comprehensive review of advanced machine learning and deep learning methods

2020 ◽  
Author(s):  
Saeed Nosratabadi ◽  
Amir Mosavi ◽  
Puhong Duan ◽  
Pedram Ghamisi ◽  
Ferdinand Filip ◽  
...  
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
Data Science ◽  
State Of The Art ◽  
Science Methods ◽  
Learning Models ◽  
Diverse Range ◽  
Hybrid Machine ◽  
Economics Research

This paper provides a state-of-the-art investigation of advances in data science in emerging economic applications. The analysis was performed on novel data science methods in four individual classes of deep learning models, hybrid deep learning models, hybrid machine learning, and ensemble models. Application domains include a wide and diverse range of economics research from the stock market, marketing, and e-commerce to corporate banking and cryptocurrency. Prisma method, a systematic literature review methodology, was used to ensure the quality of the survey. The findings reveal that the trends follow the advancement of hybrid models, which, based on the accuracy metric, outperform other learning algorithms. It is further expected that the trends will converge toward the advancements of sophisticated hybrid deep learning models.

scholarly journals Machine Learning-Based Malicious X.509 Certificates’ Detection

2021 ◽  
Vol 11 (5) ◽  
pp. 2164
Author(s):  
Jiaxin Li ◽  
Zhaoxin Zhang ◽  
Changyong Guo
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
Ensemble Learning ◽  
Traffic Analysis ◽  
Learning Models ◽  
Detection Model ◽  
Analysis Tools ◽  
Average Accuracy ◽  
Machine Learning Models

X.509 certificates play an important role in encrypting the transmission of data on both sides under HTTPS. With the popularization of X.509 certificates, more and more criminals leverage certificates to prevent their communications from being exposed by malicious traffic analysis tools. Phishing sites and malware are good examples. Those X.509 certificates found in phishing sites or malware are called malicious X.509 certificates. This paper applies different machine learning models, including classical machine learning models, ensemble learning models, and deep learning models, to distinguish between malicious certificates and benign certificates with Verification for Extraction (VFE). The VFE is a system we design and implement for obtaining plentiful characteristics of certificates. The result shows that ensemble learning models are the most stable and efficient models with an average accuracy of 95.9%, which outperforms many previous works. In addition, we obtain an SVM-based detection model with an accuracy of 98.2%, which is the highest accuracy. The outcome indicates the VFE is capable of capturing essential and crucial characteristics of malicious X.509 certificates.

scholarly journals A Physics-Infused Deep Learning Model for the Prediction of Refractive Indices and Its Use for the Large-Scale Screening of Organic Compound Space

2019 ◽  
Author(s):  
Mojtaba Haghighatlari ◽  
Gaurav Vishwakarma ◽  
Mohammad Atif Faiz Afzal ◽  
Johannes Hachmann
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
Large Scale ◽  
Organic Molecules ◽  
Learning Model ◽  
Training Data ◽  
Refractive Indices ◽  
Learning Models ◽  
Deep Learning Model ◽  
Machine Learning Models

<div><div><div><p>We present a multitask, physics-infused deep learning model to accurately and efficiently predict refractive indices (RIs) of organic molecules, and we apply it to a library of 1.5 million compounds. We show that it outperforms earlier machine learning models by a significant margin, and that incorporating known physics into data-derived models provides valuable guardrails. Using a transfer learning approach, we augment the model to reproduce results consistent with higher-level computational chemistry training data, but with a considerably reduced number of corresponding calculations. Prediction errors of machine learning models are typically smallest for commonly observed target property values, consistent with the distribution of the training data. However, since our goal is to identify candidates with unusually large RI values, we propose a strategy to boost the performance of our model in the remoter areas of the RI distribution: We bias the model with respect to the under-represented classes of molecules that have values in the high-RI regime. By adopting a metric popular in web search engines, we evaluate our effectiveness in ranking top candidates. We confirm that the models developed in this study can reliably predict the RIs of the top 1,000 compounds, and are thus able to capture their ranking. We believe that this is the first study to develop a data-derived model that ensures the reliability of RI predictions by model augmentation in the extrapolation region on such a large scale. These results underscore the tremendous potential of machine learning in facilitating molecular (hyper)screening approaches on a massive scale and in accelerating the discovery of new compounds and materials, such as organic molecules with high-RI for applications in opto-electronics.</p></div></div></div>

scholarly journals Predictive modelling of turbofan engine components condition using machine and deep learning methods

2021 ◽  
Vol 23 (2) ◽  
pp. 359-370
Author(s):  
Michał Matuszczak ◽  
Mateusz Żbikowski ◽  
Andrzej Teodorczyk
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
Predictive Modelling ◽  
Continuous Variable ◽  
Environmental Data ◽  
Bayesian Optimization ◽  
Aviation Industry ◽  
Learning Models ◽  
Turbofan Engine ◽  
Machine Learning Models

The article proposes an approach based on deep and machine learning models to predict a component failure as an enhancement of condition based maintenance scheme of a turbofan engine and reviews currently used prognostics approaches in the aviation industry. Component degradation scale representing its life consumption is proposed and such collected condition data are combined with engines sensors and environmental data. With use of data manipulation techniques, a framework for models training is created and models' hyperparameters obtained through Bayesian optimization. Models predict the continuous variable representing condition based on the input. Best performed model is identified by detemining its score on the holdout set. Deep learning models achieved 0.71 MSE score (ensemble meta-model of neural networks) and outperformed significantly machine learning models with their best score at 1.75. The deep learning models shown their feasibility to predict the component condition within less than 1 unit of the error in the rank scale.

Train Deep Learning Models using subsurface geological images datasets

2021 ◽  
Author(s):  
Ramy Abdallah ◽  
Clare E. Bond ◽  
Robert W.H. Butler
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Neural Networks ◽  
Deep Learning ◽  
Convolutional Neural Networks ◽  
Learning Models ◽  
Structural Interpretation ◽  
Performance Accuracy ◽  
Learning Techniques ◽  
Machine Learning Models

&lt;p&gt;Machine learning is being presented as a new solution for a wide range of geoscience problems. Primarily machine learning has been used for 3D seismic data processing, seismic facies analysis and well log data correlation. The rapid development in technology with open-source artificial intelligence libraries and the accessibility of affordable computer graphics processing units (GPU) makes the application of machine learning in geosciences increasingly tractable. However, the application of artificial intelligence in structural interpretation workflows of subsurface datasets is still ambiguous. This study aims to use machine learning techniques to classify images of folds and fold-thrust structures. Here we show that convolutional neural networks (CNNs) as supervised deep learning techniques provide excellent algorithms to discriminate between geological image datasets. Four different datasets of images have been used to train and test the machine learning models. These four datasets are a seismic character dataset with five classes (faults, folds, salt, flat layers and basement), folds types with three classes (buckle, chevron and conjugate), fault types with three classes (normal, reverse and thrust) and fold-thrust geometries with three classes (fault bend fold, fault propagation fold and detachment fold). These image datasets are used to investigate three machine learning models. One Feedforward linear neural network model and two convolutional neural networks models (Convolution 2d layer transforms sequential model and Residual block model (ResNet with 9, 34, and 50 layers)). Validation and testing datasets forms a critical part of testing the model&amp;#8217;s performance accuracy. The ResNet model records the highest performance accuracy score, of the machine learning models tested. Our CNN image classification model analysis provides a framework for applying machine learning to increase structural interpretation efficiency, and shows that CNN classification models can be applied effectively to geoscience problems. The study provides a starting point to apply unsupervised machine learning approaches to sub-surface structural interpretation workflows.&lt;/p&gt;

Data science in economics: comprehensive review of advanced machine learning and deep learning methods

2020 ◽  
Author(s):  
Saeed Nosratabadi ◽  
Amir Mosavi ◽  
Puhong Duan ◽  
Pedram Ghamisi ◽  
Filip Ferdinand ◽  
...  
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
Prediction Accuracy ◽  
Data Science ◽  
State Of The Art ◽  
Hybrid Models ◽  
The Other ◽  
Learning Models ◽  
Comprehensive Review

Abstract This paper provides the state of the art of data science in economics. Through a novel taxonomy of applications and methods advances in data science are investigated. The data science advances are investigated in three individual classes of deep learning models, ensemble models, and hybrid models. Application domains include stock market, marketing, E-commerce, corporate banking, and cryptocurrency. Prisma method, a systematic literature review methodology is used to ensure the quality of the survey. The findings revealed that the trends are on advancement of hybrid models as more than 51% of the reviewed articles applied hybrid model. On the other hand, it is found that based on the RMSE accuracy metric, hybrid models had higher prediction accuracy than other algorithms. While it is expected the trends go toward the advancements of deep learning models.

scholarly journals Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction

2020 ◽  
Vol 34 (7) ◽  
pp. 717-730 ◽  
Author(s):  
Matthew C. Robinson ◽  
Robert C. Glen ◽  
Alpha A. Lee
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
Numerical Experiments ◽  
Large Scale ◽  
Operating Characteristic ◽  
Characteristic Curve ◽  
Learning Models ◽  
Bioactivity Prediction ◽  
Operating Characteristic Curve ◽  
Machine Learning Models

Abstract Machine learning methods may have the potential to significantly accelerate drug discovery. However, the increasing rate of new methodological approaches being published in the literature raises the fundamental question of how models should be benchmarked and validated. We reanalyze the data generated by a recently published large-scale comparison of machine learning models for bioactivity prediction and arrive at a somewhat different conclusion. We show that the performance of support vector machines is competitive with that of deep learning methods. Additionally, using a series of numerical experiments, we question the relevance of area under the receiver operating characteristic curve as a metric in virtual screening. We further suggest that area under the precision–recall curve should be used in conjunction with the receiver operating characteristic curve. Our numerical experiments also highlight challenges in estimating the uncertainty in model performance via scaffold-split nested cross validation.

scholarly journals Machine Learning Models to Predict Childhood and Adolescent Obesity: A Review

Nutrients ◽  
2020 ◽  
Vol 12 (8) ◽  
pp. 2466
Author(s):  
Gonzalo Colmenarejo
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
Adolescent Obesity ◽  
The Body ◽  
Childhood And Adolescence ◽  
Hormonal Changes ◽  
Learning Models ◽  
Model Complex ◽  
Childhood And Adolescent Obesity ◽  
Machine Learning Models

The prevalence of childhood and adolescence overweight an obesity is raising at an alarming rate in many countries. This poses a serious threat to the current and near-future health systems, given the association of these conditions with different comorbidities (cardiovascular diseases, type II diabetes, and metabolic syndrome) and even death. In order to design appropriate strategies for its prevention, as well as understand its origins, the development of predictive models for childhood/adolescent overweight/obesity and related outcomes is of extreme value. Obesity has a complex etiology, and in the case of childhood and adolescence obesity, this etiology includes also specific factors like (pre)-gestational ones; weaning; and the huge anthropometric, metabolic, and hormonal changes that during this period the body suffers. In this way, Machine Learning models are becoming extremely useful tools in this area, given their excellent predictive power; ability to model complex, nonlinear relationships between variables; and capacity to deal with high-dimensional data typical in this area. This is especially important given the recent appearance of large repositories of Electronic Health Records (EHR) that allow the development of models using datasets with many instances and predictor variables, from which Deep Learning variants can generate extremely accurate predictions. In the current work, the area of Machine Learning models to predict childhood and adolescent obesity and related outcomes is comprehensively and critically reviewed, including the latest ones using Deep Learning with EHR. These models are compared with the traditional statistical ones that used mainly logistic regression. The main features and applications appearing from these models are described, and the future opportunities are discussed.

scholarly journals Cyber-Physical LPG Debutanizer Distillation Columns: Machine Learning-Based Soft Sensors for Product Quality Monitoring

2021 ◽  
Author(s):  
Jože M. Rožanec ◽  
Elena Trajkova ◽  
Jinzhi Lu ◽  
Nikolaos Sarantinoudis ◽  
Georgios Arampatzis ◽  
...  
Keyword(s):  
Machine Learning ◽  
Product Quality ◽  
Learning Models ◽  
State Monitoring ◽  
Soft Sensors ◽  
Distillation Columns ◽  
Operational Conditions ◽  
Equipment State ◽  
Machine Learning Models

Refineries execute a series of interlinked processes, where the product of one unit serves as the input to another process. Potential failures within these processes affect the quality of the end products, operational efficiency, and revenue of the entire refinery. In this context, implementation of a real-time cognitive module, referring to predictive machine learning models, enables to provide equipment state monitoring services and to generate decision-making for equipment operations. In this paper, we propose two machine learning models: 1) to forecast the amount of pentane (C5) content in the final product mixture; 2) to identify if C5 content exceeds the specification thresholds for the final product quality. We validate our approach by using a use case from a real-world refinery. In addition, we develop a visualization to assess which features are considered most important during feature selection, and later by the machine learning models. Finally, we provide insights on the sensor values in the dataset, which help to identify the operational conditions for using such machine learning models.

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