scholarly journals Learning chemistry: exploring the suitability of machine learning for the task of structure-based chemical ontology classification

2021 ◽  
Vol 13 (1) ◽  
Author(s):  
Janna Hastings ◽  
Martin Glauer ◽  
Adel Memariani ◽  
Fabian Neuhaus ◽  
Till Mossakowski
Keyword(s):  
Machine Learning ◽  
Logistic Regression ◽  
Short Term Memory ◽  
Chemical Space ◽  
Chemical Data ◽  
Learning Approaches ◽  
Class Prediction ◽  
Chemical Structures ◽  
Chemical Ontology ◽  
Chemical Ontologies

AbstractChemical data is increasingly openly available in databases such as PubChem, which contains approximately 110 million compound entries as of February 2021. With the availability of data at such scale, the burden has shifted to organisation, analysis and interpretation. Chemical ontologies provide structured classifications of chemical entities that can be used for navigation and filtering of the large chemical space. ChEBI is a prominent example of a chemical ontology, widely used in life science contexts. However, ChEBI is manually maintained and as such cannot easily scale to the full scope of public chemical data. There is a need for tools that are able to automatically classify chemical data into chemical ontologies, which can be framed as a hierarchical multi-class classification problem. In this paper we evaluate machine learning approaches for this task, comparing different learning frameworks including logistic regression, decision trees and long short-term memory artificial neural networks, and different encoding approaches for the chemical structures, including cheminformatics fingerprints and character-based encoding from chemical line notation representations. We find that classical learning approaches such as logistic regression perform well with sets of relatively specific, disjoint chemical classes, while the neural network is able to handle larger sets of overlapping classes but needs more examples per class to learn from, and is not able to make a class prediction for every molecule. Future work will explore hybrid and ensemble approaches, as well as alternative network architectures including neuro-symbolic approaches.

scholarly journals Learning Chemistry: Exploring the Suitability of Machine Learning for the Task of Structure-based Chemical Ontology Classification

2020 ◽  
Author(s):  
Janna Hastings ◽  
Martin Glauer ◽  
Adel Memariani ◽  
Fabian Neuhaus ◽  
Till Mossakowski
Keyword(s):  
Machine Learning ◽  
Logistic Regression ◽  
Short Term Memory ◽  
Chemical Space ◽  
Chemical Data ◽  
Learning Approaches ◽  
Class Prediction ◽  
Chemical Structures ◽  
Chemical Ontology ◽  
Chemical Ontologies

Abstract Chemical data is increasingly openly available in databases such as PubChem, which contains more than 110 million compound entries as of October 2020. With the availability of data at such scale, the burden has shifted to organisation, analysis and interpretation. Chemical ontologies provide structured classifications of chemical entities that can be used for navigation and filtering of the large chemical space. ChEBI is a prominent example of a chemical ontology, widely used in life science contexts. However, ChEBI is manually maintained and as such cannot easily scale to the full scope of public chemical data. There is a need for tools that are able to automatically classify chemical data into chemical ontologies, which can be framed as a hierarchical multi-class classification problem. In this paper we evaluate machine learning approaches for this task, comparing different learning frameworks including logistic regression, decision trees and long short-term memory articial neural networks, and different encoding approaches for the chemical structures, including cheminformatics fingerprints and character-based encoding from chemical line notation representations. We nd that classical learning approaches such as logistic regression perform well with sets of relatively specific, disjoint chemical classes, while the neural network is able to handle larger sets of overlapping classes but needs more examples per class to learn from, and is not able to make a class prediction for every molecule. Future work will explore hybrid and ensemble approaches, as well as alternative network architectures including neuro-symbolic approaches.

Predictors of remission from body dysmorphic disorder after internet-delivered cognitive behavior therapy: a machine learning approach

2019 ◽  
Author(s):  
Oskar Flygare ◽  
Jesper Enander ◽  
Erik Andersson ◽  
Brjánn Ljótsson ◽  
Volen Z Ivanov ◽  
...  
Keyword(s):  
Machine Learning ◽  
Logistic Regression ◽  
Random Forests ◽  
Clinical Utility ◽  
Body Dysmorphic Disorder ◽  
Prediction Models ◽  
Behavioral Therapy ◽  
Learning Approach ◽  
Learning Approaches ◽  
Machine Learning Approach

**Background:** Previous attempts to identify predictors of treatment outcomes in body dysmorphic disorder (BDD) have yielded inconsistent findings. One way to increase precision and clinical utility could be to use machine learning methods, which can incorporate multiple non-linear associations in prediction models. **Methods:** This study used a random forests machine learning approach to test if it is possible to reliably predict remission from BDD in a sample of 88 individuals that had received internet-delivered cognitive behavioral therapy for BDD. The random forest models were compared to traditional logistic regression analyses. **Results:** Random forests correctly identified 78% of participants as remitters or non-remitters at post-treatment. The accuracy of prediction was lower in subsequent follow-ups (68%, 66% and 61% correctly classified at 3-, 12- and 24-month follow-ups, respectively). Depressive symptoms, treatment credibility, working alliance, and initial severity of BDD were among the most important predictors at the beginning of treatment. By contrast, the logistic regression models did not identify consistent and strong predictors of remission from BDD. **Conclusions:** The results provide initial support for the clinical utility of machine learning approaches in the prediction of outcomes of patients with BDD. **Trial registration:** ClinicalTrials.gov ID: NCT02010619.

Forecasting the risk at infractions: an ensemble comparison of machine learning approach

2021 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Lei Li ◽  
Desheng Wu
Keyword(s):  
Machine Learning ◽  
Prediction Models ◽  
Short Term Memory ◽  
Model Performance ◽  
Large Data ◽  
Support Vector ◽  
Learning Approaches ◽  
Content Type ◽  
Day To Day Operations ◽  
Prediction Approach

PurposeThe infraction of securities regulations (ISRs) of listed firms in their day-to-day operations and management has become one of common problems. This paper proposed several machine learning approaches to forecast the risk at infractions of listed corporates to solve financial problems that are not effective and precise in supervision.Design/methodology/approachThe overall proposed research framework designed for forecasting the infractions (ISRs) include data collection and cleaning, feature engineering, data split, prediction approach application and model performance evaluation. We select Logistic Regression, Naïve Bayes, Random Forest, Support Vector Machines, Artificial Neural Network and Long Short-Term Memory Networks (LSTMs) as ISRs prediction models.FindingsThe research results show that prediction performance of proposed models with the prior infractions provides a significant improvement of the ISRs than those without prior, especially for large sample set. The results also indicate when judging whether a company has infractions, we should pay attention to novel artificial intelligence methods, previous infractions of the company, and large data sets.Originality/valueThe findings could be utilized to address the problems of identifying listed corporates' ISRs at hand to a certain degree. Overall, results elucidate the value of the prior infraction of securities regulations (ISRs). This shows the importance of including more data sources when constructing distress models and not only focus on building increasingly more complex models on the same data. This is also beneficial to the regulatory authorities.

scholarly journals A Machine Learning View on Momentum and Reversal Trading

Algorithms ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 170 ◽  
Author(s):  
Zhixi Li ◽  
Vincent Tam
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Stock Market ◽  
Short Term Memory ◽  
Predictive Ability ◽  
Trading Strategies ◽  
Machine Learning Techniques ◽  
Support Vector ◽  
Learning Approaches ◽  
Learning Techniques

Momentum and reversal effects are important phenomena in stock markets. In academia, relevant studies have been conducted for years. Researchers have attempted to analyze these phenomena using statistical methods and to give some plausible explanations. However, those explanations are sometimes unconvincing. Furthermore, it is very difficult to transfer the findings of these studies to real-world investment trading strategies due to the lack of predictive ability. This paper represents the first attempt to adopt machine learning techniques for investigating the momentum and reversal effects occurring in any stock market. In the study, various machine learning techniques, including the Decision Tree (DT), Support Vector Machine (SVM), Multilayer Perceptron Neural Network (MLP), and Long Short-Term Memory Neural Network (LSTM) were explored and compared carefully. Several models built on these machine learning approaches were used to predict the momentum or reversal effect on the stock market of mainland China, thus allowing investors to build corresponding trading strategies. The experimental results demonstrated that these machine learning approaches, especially the SVM, are beneficial for capturing the relevant momentum and reversal effects, and possibly building profitable trading strategies. Moreover, we propose the corresponding trading strategies in terms of market states to acquire the best investment returns.

scholarly journals Prediction of Acute Kidney Injury after Liver Transplantation: Machine Learning Approaches vs. Logistic Regression Model

2018 ◽  
Vol 7 (11) ◽  
pp. 428 ◽  
Author(s):  
Hyung-Chul Lee ◽  
Soo Yoon ◽  
Seong-Mi Yang ◽  
Won Kim ◽  
Ho-Geol Ryu ◽  
...  
Keyword(s):  
Machine Learning ◽  
Liver Transplantation ◽  
Acute Kidney Injury ◽  
Logistic Regression ◽  
Regression Analysis ◽  
Logistic Regression Analysis ◽  
Kidney Injury ◽  
Gradient Boosting ◽  
Learning Approaches ◽  
Gradient Boosting Machine

Acute kidney injury (AKI) after liver transplantation has been reported to be associated with increased mortality. Recently, machine learning approaches were reported to have better predictive ability than the classic statistical analysis. We compared the performance of machine learning approaches with that of logistic regression analysis to predict AKI after liver transplantation. We reviewed 1211 patients and preoperative and intraoperative anesthesia and surgery-related variables were obtained. The primary outcome was postoperative AKI defined by acute kidney injury network criteria. The following machine learning techniques were used: decision tree, random forest, gradient boosting machine, support vector machine, naïve Bayes, multilayer perceptron, and deep belief networks. These techniques were compared with logistic regression analysis regarding the area under the receiver-operating characteristic curve (AUROC). AKI developed in 365 patients (30.1%). The performance in terms of AUROC was best in gradient boosting machine among all analyses to predict AKI of all stages (0.90, 95% confidence interval [CI] 0.86–0.93) or stage 2 or 3 AKI. The AUROC of logistic regression analysis was 0.61 (95% CI 0.56–0.66). Decision tree and random forest techniques showed moderate performance (AUROC 0.86 and 0.85, respectively). The AUROC of support the vector machine, naïve Bayes, neural network, and deep belief network was smaller than that of the other models. In our comparison of seven machine learning approaches with logistic regression analysis, the gradient boosting machine showed the best performance with the highest AUROC. An internet-based risk estimator was developed based on our model of gradient boosting. However, prospective studies are required to validate our results.

scholarly journals Effectiveness of Machine Learning Approaches Towards Credibility Assessment of Crowdfunding Projects for Reliable Recommendations

2020 ◽  
Vol 10 (24) ◽  
pp. 9062
Author(s):  
Wafa Shafqat ◽  
Yung-Cheol Byun ◽  
Namje Park
Keyword(s):  
Machine Learning ◽  
Latent Dirichlet Allocation ◽  
Short Term Memory ◽  
Research Work ◽  
Learning Approaches ◽  
Credibility Assessment ◽  
User Interests ◽  
Machine Learning Approach ◽  
Hybrid Machine ◽  
Numeric Data

Recommendation systems aim to decipher user interests, preferences, and behavioral patterns automatically. However, it becomes trickier to make the most trustworthy and reliable recommendation to users, especially when their hardest earned money is at risk. The credibility of the recommendation is of magnificent importance in crowdfunding project recommendations. This research work devises a hybrid machine learning-based approach for credible crowdfunding projects’ recommendations by wisely incorporating backers’ sentiments and other influential features. The proposed model has four modules: a feature extraction module, a hybrid LDA-LSTM (latent Dirichlet allocation and long short-term memory) based latent topics evaluation module, credibility formulation, and recommendation module. The credibility analysis proffers a process of correlating project creator’s proficiency, reviewers’ sentiments, and their influence to estimate a project’s authenticity level that makes our model robust to unauthentic and untrustworthy projects and profiles. The recommendation module selects projects based on the user’s interests with the highest credible scores and recommends them. The proposed recommendation method harnesses numeric data and sentiment expressions linked with comments, backers’ preferences, profile data, and the creator’s credibility for quantitative examination of several alternative projects. The proposed model’s evaluation depicts that credibility assessment based on the hybrid machine learning approach contributes efficient results (with 98% accuracy) than existing recommendation models. We have also evaluated our credibility assessment technique on different categories of the projects, i.e., suspended, canceled, delivered, and never delivered projects, and achieved satisfactory outcomes, i.e., 93%, 84%, 58%, and 93%, projects respectively accurately classify into our desired range of credibility.

scholarly journals Sentiment Analysis of Lithuanian Texts Using Traditional and Deep Learning Approaches

Computers ◽  
2019 ◽  
Vol 8 (1) ◽  
pp. 4 ◽  
Author(s):  
Jurgita Kapočiūtė-Dzikienė ◽  
Robertas Damaševičius ◽  
Marcin Woźniak
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
Sentiment Analysis ◽  
Short Term Memory ◽  
Machine Learning Techniques ◽  
Support Vector ◽  
Learning Approaches ◽  
Full Dataset ◽  
Learning Techniques ◽  
Long Short Term Memory

We describe the sentiment analysis experiments that were performed on the Lithuanian Internet comment dataset using traditional machine learning (Naïve Bayes Multinomial—NBM and Support Vector Machine—SVM) and deep learning (Long Short-Term Memory—LSTM and Convolutional Neural Network—CNN) approaches. The traditional machine learning techniques were used with the features based on the lexical, morphological, and character information. The deep learning approaches were applied on the top of two types of word embeddings (Vord2Vec continuous bag-of-words with negative sampling and FastText). Both traditional and deep learning approaches had to solve the positive/negative/neutral sentiment classification task on the balanced and full dataset versions. The best deep learning results (reaching 0.706 of accuracy) were achieved on the full dataset with CNN applied on top of the FastText embeddings, replaced emoticons, and eliminated diacritics. The traditional machine learning approaches demonstrated the best performance (0.735 of accuracy) on the full dataset with the NBM method, replaced emoticons, restored diacritics, and lemma unigrams as features. Although traditional machine learning approaches were superior when compared to the deep learning methods; deep learning demonstrated good results when applied on the small datasets.

scholarly journals A Tweet Sentiment Classification Approach Using a Hybrid Stacked Ensemble Technique

Information ◽  
2021 ◽  
Vol 12 (9) ◽  
pp. 374
Author(s):  
Babacar Gaye ◽  
Dezheng Zhang ◽  
Aziguli Wulamu
Keyword(s):  
Machine Learning ◽  
Logistic Regression ◽  
Deep Learning ◽  
Sentiment Analysis ◽  
Language Processing ◽  
Short Term Memory ◽  
State Of The Art ◽  
Accuracy Score ◽  
Learning Models ◽  
Proposed Model

With the extensive availability of social media platforms, Twitter has become a significant tool for the acquisition of peoples’ views, opinions, attitudes, and emotions towards certain entities. Within this frame of reference, sentiment analysis of tweets has become one of the most fascinating research areas in the field of natural language processing. A variety of techniques have been devised for sentiment analysis, but there is still room for improvement where the accuracy and efficacy of the system are concerned. This study proposes a novel approach that exploits the advantages of the lexical dictionary, machine learning, and deep learning classifiers. We classified the tweets based on the sentiments extracted by TextBlob using a stacked ensemble of three long short-term memory (LSTM) as base classifiers and logistic regression (LR) as a meta classifier. The proposed model proved to be effective and time-saving since it does not require feature extraction, as LSTM extracts features without any human intervention. We also compared our proposed approach with conventional machine learning models such as logistic regression, AdaBoost, and random forest. We also included state-of-the-art deep learning models in comparison with the proposed model. Experiments were conducted on the sentiment140 dataset and were evaluated in terms of accuracy, precision, recall, and F1 Score. Empirical results showed that our proposed approach manifested state-of-the-art results by achieving an accuracy score of 99%.

scholarly journals Detection of Cyberattacks Traces in IoT Data

2020 ◽  
Vol 26 (11) ◽  
pp. 1422-1434
Author(s):  
Vibekananda Dutta ◽  
Michał Choraś ◽  
Marek Pawlicki ◽  
Rafał Kozik
Keyword(s):  
Machine Learning ◽  
Intrusion Detection ◽  
Short Term Memory ◽  
Research Network ◽  
Network Intrusion Detection ◽  
Learning Approaches ◽  
Short Term ◽  
Term Memory ◽  
Network Intrusion ◽  
Long Short Term Memory

Artificial Intelligence plays a significant role in building effective cybersecurity tools. Security has a crucial role in the modern digital world and has become an essential area of research. Network Intrusion Detection Systems (NIDS) are among the first security systems that encounter network attacks and facilitate attack detection to protect a network. Contemporary machine learning approaches, like novel neural network architectures, are succeeding in network intrusion detection. This paper tests modern machine learning approaches on a novel cybersecurity benchmark IoT dataset. Among other algorithms, Deep AutoEncoder (DAE) and modified Long Short Term Memory (mLSTM) are employed to detect network anomalies in the IoT-23 dataset. The DAE is employed for dimensionality reduction and a host of ML methods, including Deep Neural Networks and Long Short-Term Memory to classify the outputs of into normal/malicious. The applied method is validated on the IoT-23 dataset. Furthermore, the results of the analysis in terms of evaluation matrices are discussed.

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