Screen efficiency comparisons of decision tree and neural network algorithms in machine learning assisted drug design

2019 ◽  
Vol 62 (4) ◽  
pp. 506-514 ◽  
Author(s):  
Qiumei Pu ◽  
Yinghao Li ◽  
Hong Zhang ◽  
Haodong Yao ◽  
Bo Zhang ◽  
...  
Author(s):  
Tanujit Chakraborty

Decision tree algorithms have been among the most popular algorithms for interpretable (transparent) machine learning since the early 1980s. On the other hand, deep learning methods have boosted the capacity of machine learning algorithms and are now being used for non-trivial applications in various applied domains. But training a fully-connected deep feed-forward network by gradient-descent backpropagation is slow and requires arbitrary choices regarding the number of hidden units and layers. In this paper, we propose near-optimal neural regression trees, intending to make it much faster than deep feed-forward networks and for which it is not essential to specify the number of hidden units in the hidden layers of the neural network in advance. The key idea is to construct a decision tree and then simulate the decision tree with a neural network. This work aims to build a mathematical formulation of neural trees and gain the complementary benefits of both sparse optimal decision trees and neural trees. We propose near-optimal sparse neural trees (NSNT) that is shown to be asymptotically consistent and robust in nature. Additionally, the proposed NSNT model obtain a fast rate of convergence which is near-optimal up to some logarithmic factor. We comprehensively benchmark the proposed method on a sample of 80 datasets (40 classification datasets and 40 regression datasets) from the UCI machine learning repository. We establish that the proposed method is likely to outperform the current state-of-the-art methods (random forest, XGBoost, optimal classification tree, and near-optimal nonlinear trees) for the majority of the datasets.


Images are the fastest growing content, they contribute significantly to the amount of data generated on the internet every day. Image classification is a challenging problem that social media companies work on vigorously to enhance the user’s experience with the interface. The recent advances in the field of machine learning and computer vision enables personalized suggestions and automatic tagging of images. Convolutional neural network is a hot research topic these days in the field of machine learning. With the help of immensely dense labelled data available on the internet the networks can be trained to recognize the differentiating features among images under the same label. New neural network algorithms are developed frequently that outperform the state-of-art machine learning algorithms. Recent algorithms have managed to produce error rates as low as 3.1%. In this paper the architecture of important CNN algorithms that have gained attention are discussed, analyzed and compared and the concept of transfer learning is used to classify different breeds of dogs..


2017 ◽  
Author(s):  
Luís Dias ◽  
Rosalvo Neto

Google released on November of 2015 Tensorflow, an open source machine learning framework that can be used to implement Deep Neural Network algorithms, a class of algorithms that shows great potential in solving complex problems. Considering the importance of usability in software success, this research aims to perform a usability analysis on Tensorflow and to compare it with another widely used framework, R. The evaluation was performed through usability tests with university students. The study led do indications that Tensorflow usability is equal or better than the usability of traditional frameworks used by the scientific community.


Energies ◽  
2021 ◽  
Vol 14 (21) ◽  
pp. 6928
Author(s):  
Łukasz Wojtecki ◽  
Sebastian Iwaszenko ◽  
Derek B. Apel ◽  
Tomasz Cichy

Rockburst is a dynamic rock mass failure occurring during underground mining under unfavorable stress conditions. The rockburst phenomenon concerns openings in different rocks and is generally correlated with high stress in the rock mass. As a result of rockburst, underground excavations lose their functionality, the infrastructure is damaged, and the working conditions become unsafe. Assessing rockburst hazards in underground excavations becomes particularly important with the increasing mining depth and the mining-induced stresses. Nowadays, rockburst risk prediction is based mainly on various indicators. However, some attempts have been made to apply machine learning algorithms for this purpose. For this article, we employed an extensive range of machine learning algorithms, e.g., an artificial neural network, decision tree, random forest, and gradient boosting, to estimate the rockburst risk in galleries in one of the deep hard coal mines in the Upper Silesian Coal Basin, Poland. With the use of these algorithms, we proposed rockburst risk prediction models. Neural network and decision tree models were most effective in assessing whether a rockburst occurred in an analyzed case, taking into account the average value of the recall parameter. In three randomly selected datasets, the artificial neural network models were able to identify all of the rockbursts.


2022 ◽  
Vol 2022 ◽  
pp. 1-11
Author(s):  
Mengmeng Jiang ◽  
Qiong Wu ◽  
Xuetao Li

In modern urban construction, digitalization has become a trend, but the single source of information of traditional algorithms can not meet people’s needs, so the data fusion technology needs to draw estimation and judgment from multisource data to increase the confidence of data, improve reliability, and reduce uncertainty. In order to understand the influencing factors of regional digitalization, this paper conducts multisource heterogeneous data fusion analysis based on regional digitalization of machine learning, using decision tree and artificial neural network algorithm, compares the management efficiency and satisfaction of school population under different algorithms, and understands the data fusion and construction under different algorithms. According to the results, decision-making tree and artificial neural network algorithms were more efficient than traditional methods in building regional digitization, and their magnitude was about 60% higher. More importantly, the machine learning-based methods in multisource heterogeneous data fusion have been better than traditional calculation methods both in computational efficiency and misleading rate with respect to false alarms and missed alarms. This shows that machine learning methods can play an important role in the analysis of multisource heterogeneous data fusion in regional digital construction.


2019 ◽  
Vol 217 ◽  
pp. 01002
Author(s):  
Aleksandr Domyshev ◽  
Alexey Osak ◽  
Kirill Zamula

The subsystem for optimal control of voltage and reactive power of EPS is developed. The proposed solution uses state of art methods for state estimation, forecasting and dynamic optimization. A new architecture of an artificial neural network is proposed – a neuro-analytical network. Algorithms are proposed that allow reliable combination of classical automatic control methods and methods using machine learning. The proposed methodology is designed for use in a real power system for automatic voltage control.


2020 ◽  
pp. 830-840
Author(s):  
Yasser Al Hajjar ◽  
Abd El Salam Ahmad Al Hajjar ◽  
Bassam Daya ◽  
Pierre Chauvet

The aim of this paper is to find the best intelligent model that allows predicting the future of premature newborns according to their electroencephalogram (EEG). EEG is a signal that measures the electrical activity of the brain. In this paper, the authors used a dataset of 397 EEG records detected at birth of premature newborns and their classification by doctors two years later: normal, sick or risky. They executed machine learning on this dataset using several intelligent models such as multiple linear regression, linear discriminant analysis, artificial neural network and decision tree. They used 14 parameters concerning characteristics extracted from EEG records that affect the prognosis of the newborn. Then, they presented a complete comparative study between these models in order to find who gives best results. Finally, they found that decision tree gave best result with performance of 100% for sick records, 76.9% for risky and 69.1% for normal ones.


Microscopy ◽  
2020 ◽  
Vol 69 (2) ◽  
pp. 92-109 ◽  
Author(s):  
Teruyasu Mizoguchi ◽  
Shin Kiyohara

Abstract Materials characterization is indispensable for materials development. In particular, spectroscopy provides atomic configuration, chemical bonding and vibrational information, which are crucial for understanding the mechanism underlying the functions of a material. Despite its importance, the interpretation of spectra using human-driven methods, such as manual comparison of experimental spectra with reference/simulated spectra, is becoming difficult owing to the rapid increase in experimental spectral data. To overcome the limitations of such methods, we develop new data-driven approaches based on machine learning. Specifically, we use hierarchical clustering, a decision tree and a feedforward neural network to investigate the electron energy loss near edge structures (ELNES) spectrum, which is identical to the X-ray absorption near edge structure (XANES) spectrum. Hierarchical clustering and the decision tree are used to interpret and predict ELNES/XANES, while the feedforward neural network is used to obtain hidden information about the material structure and properties from the spectra. Further, we construct a prediction model that is robust against noise by data augmentation. Finally, we apply our method to noisy spectra and predict six properties accurately. In summary, the proposed approaches can pave the way for fast and accurate spectrum interpretation/prediction as well as local measurement of material functions.


Materials ◽  
2020 ◽  
Vol 14 (1) ◽  
pp. 163
Author(s):  
Muhammad Arif Mahmood ◽  
Anita Ioana Visan ◽  
Carmen Ristoscu ◽  
Ion N. Mihailescu

Additive manufacturing with an emphasis on 3D printing has recently become popular due to its exceptional advantages over conventional manufacturing processes. However, 3D printing process parameters are challenging to optimize, as they influence the properties and usage time of printed parts. Therefore, it is a complex task to develop a correlation between process parameters and printed parts’ properties via traditional optimization methods. A machine-learning technique was recently validated to carry out intricate pattern identification and develop a deterministic relationship, eliminating the need to develop and solve physical models. In machine learning, artificial neural network (ANN) is the most widely utilized model, owing to its capability to solve large datasets and strong computational supremacy. This study compiles the advancement of ANN in several aspects of 3D printing. Challenges while applying ANN in 3D printing and their potential solutions are indicated. Finally, upcoming trends for the application of ANN in 3D printing are projected.


2021 ◽  
Author(s):  
Mariza Ferro ◽  
Vinicius P. Klôh ◽  
Matheus Gritz ◽  
Vitor de Sá ◽  
Bruno Schulze

Understanding the computational impact of scientific applications on computational architectures through runtime should guide the use of computational resources in high-performance computing systems. In this work, we propose an analysis of Machine Learning (ML) algorithms to gather knowledge about the performance of these applications through hardware events and derived performance metrics. Nine NAS benchmarks were executed and the hardware events were collected. These experimental results were used to train a Neural Network, a Decision Tree Regressor and a Linear Regression focusing on predicting the runtime of scientific applications according to the performance metrics.


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