Detection of Pathology in Panoramic Radiographs via Machine Learning Using Neural Networks for Dataset Size Augmentation

The study machine learning for software based on Soft Computing technology. It analyzes Soft Computing components. Their use in software, their advantages and challenges are studied. Machine learning and its features are highlighted. The functions and features of neural networks are clarified, and recommendations were given.

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Nanosecond Photodynamics Simulations of a Cis-Trans Isomerization Are Enabled by Machine Learning

10.26434/chemrxiv.13047863 ◽

2020 ◽

Author(s):

Jingbai Li ◽

Patrick Reiser ◽

André Eberhard ◽

Pascal Friederich ◽

Steven Lopez

Keyword(s):

Machine Learning ◽

Neural Networks ◽

Excited State ◽

Adaptive Sampling ◽

Computational Cost ◽

Ground Truth ◽

Absolute Error ◽

Photochemical Reactions ◽

Computational Techniques ◽

Full Potential

Photochemical reactions are being increasingly used to construct complex molecular architectures with mild and straightforward reaction conditions. Computational techniques are increasingly important to understand the reactivities and chemoselectivities of photochemical isomerization reactions because they offer molecular bonding information along the excited-state(s) of photodynamics. These photodynamics simulations are resource-intensive and are typically limited to 1–10 picoseconds and 1,000 trajectories due to high computational cost. Most organic photochemical reactions have excited-state lifetimes exceeding 1 picosecond, which places them outside possible computational studies. Westermeyr et al. demonstrated that a machine learning approach could significantly lengthen photodynamics simulation times for a model system, methylenimmonium cation (CH2NH2+).We have developed a Python-based code, Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics (PyRAI2MD), to accomplish the unprecedented 10 ns cis-trans photodynamics of trans-hexafluoro-2-butene (CF3–CH=CH–CF3) in 3.5 days. The same simulation would take approximately 58 years with ground-truth multiconfigurational dynamics. We proposed an innovative scheme combining Wigner sampling, geometrical interpolations, and short-time quantum chemical trajectories to effectively sample the initial data, facilitating the adaptive sampling to generate an informative and data-efficient training set with 6,232 data points. Our neural networks achieved chemical accuracy (mean absolute error of 0.032 eV). Our 4,814 trajectories reproduced the S1 half-life (60.5 fs), the photochemical product ratio (trans: cis = 2.3: 1), and autonomously discovered a pathway towards a carbene. The neural networks have also shown the capability of generalizing the full potential energy surface with chemically incomplete data (trans → cis but not cis → trans pathways) that may offer future automated photochemical reaction discoveries.

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Discretization and machine learning approximation of BSDEs with a constraint on the Gains-process

Monte Carlo Methods and Applications ◽

10.1515/mcma-2020-2080 ◽

2021 ◽

Vol 0 (0) ◽

Author(s):

Idris Kharroubi ◽

Thomas Lim ◽

Xavier Warin

Keyword(s):

Neural Network ◽

Machine Learning ◽

Neural Networks ◽

Differential Equations ◽

Numerical Experiments ◽

Optimization Problem ◽

Learning Approach ◽

The Neural Network ◽

Machine Learning Approach ◽

Mesh Grid

AbstractWe study the approximation of backward stochastic differential equations (BSDEs for short) with a constraint on the gains process. We first discretize the constraint by applying a so-called facelift operator at times of a grid. We show that this discretely constrained BSDE converges to the continuously constrained one as the mesh grid converges to zero. We then focus on the approximation of the discretely constrained BSDE. For that we adopt a machine learning approach. We show that the facelift can be approximated by an optimization problem over a class of neural networks under constraints on the neural network and its derivative. We then derive an algorithm converging to the discretely constrained BSDE as the number of neurons goes to infinity. We end by numerical experiments.

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A Machine Learning Approach as a Surrogate for a Finite Element Analysis: Status of Research and Application to One Dimensional Systems

Sensors ◽

10.3390/s21051654 ◽

2021 ◽

Vol 21 (5) ◽

pp. 1654

Author(s):

Poojitha Vurtur Badarinath ◽

Maria Chierichetti ◽

Fatemeh Davoudi Kakhki

Keyword(s):

Machine Learning ◽

Neural Networks ◽

Finite Element Analysis ◽

Finite Element ◽

Artificial Neural Networks ◽

Stress Distribution ◽

Maintenance Scheduling ◽

Element Analysis ◽

One Dimensional ◽

Artificial Neural

Current maintenance intervals of mechanical systems are scheduled a priori based on the life of the system, resulting in expensive maintenance scheduling, and often undermining the safety of passengers. Going forward, the actual usage of a vehicle will be used to predict stresses in its structure, and therefore, to define a specific maintenance scheduling. Machine learning (ML) algorithms can be used to map a reduced set of data coming from real-time measurements of a structure into a detailed/high-fidelity finite element analysis (FEA) model of the same system. As a result, the FEA-based ML approach will directly estimate the stress distribution over the entire system during operations, thus improving the ability to define ad-hoc, safe, and efficient maintenance procedures. The paper initially presents a review of the current state-of-the-art of ML methods applied to finite elements. A surrogate finite element approach based on ML algorithms is also proposed to estimate the time-varying response of a one-dimensional beam. Several ML regression models, such as decision trees and artificial neural networks, have been developed, and their performance is compared for direct estimation of the stress distribution over a beam structure. The surrogate finite element models based on ML algorithms are able to estimate the response of the beam accurately, with artificial neural networks providing more accurate results.

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Trigonometric Inference Providing Learning in Deep Neural Networks

Applied Sciences ◽

10.3390/app11156704 ◽

2021 ◽

Vol 11 (15) ◽

pp. 6704

Author(s):

Jingyong Cai ◽

Masashi Takemoto ◽

Yuming Qiu ◽

Hironori Nakajo

Keyword(s):

Machine Learning ◽

Neural Networks ◽

Deep Neural Networks ◽

Activation Function ◽

Trigonometric Approximation ◽

Model Parameters ◽

Training Algorithms ◽

Activation Functions ◽

Classical Training ◽

Sum Formula

Despite being heavily used in the training of deep neural networks (DNNs), multipliers are resource-intensive and insufficient in many different scenarios. Previous discoveries have revealed the superiority when activation functions, such as the sigmoid, are calculated by shift-and-add operations, although they fail to remove multiplications in training altogether. In this paper, we propose an innovative approach that can convert all multiplications in the forward and backward inferences of DNNs into shift-and-add operations. Because the model parameters and backpropagated errors of a large DNN model are typically clustered around zero, these values can be approximated by their sine values. Multiplications between the weights and error signals are transferred to multiplications of their sine values, which are replaceable with simpler operations with the help of the product to sum formula. In addition, a rectified sine activation function is utilized for further converting layer inputs into sine values. In this way, the original multiplication-intensive operations can be computed through simple add-and-shift operations. This trigonometric approximation method provides an efficient training and inference alternative for devices with insufficient hardware multipliers. Experimental results demonstrate that this method is able to obtain a performance close to that of classical training algorithms. The approach we propose sheds new light on future hardware customization research for machine learning.

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414 Deep Neural Networks: A Survey Tool for Obstructive Sleep Apnea Prediction

SLEEP ◽

10.1093/sleep/zsab072.413 ◽

2021 ◽

Vol 44 (Supplement_2) ◽

pp. A164-A164

Author(s):

Pahnwat Taweesedt ◽

JungYoon Kim ◽

Jaehyun Park ◽

Jangwoon Park ◽

Munish Sharma ◽

...

Keyword(s):

Machine Learning ◽

Neural Networks ◽

Obstructive Sleep Apnea ◽

Sleep Apnea ◽

Deep Neural Networks ◽

Support Vector ◽

Learning Models ◽

Obstructive Sleep ◽

Screening Questionnaires ◽

Machine Learning Models

Abstract Introduction Obstructive sleep apnea (OSA) is a common sleep-related breathing disorder with an estimation of one billion people. Full-night polysomnography is considered the gold standard for OSA diagnosis. However, it is time-consuming, expensive and is not readily available in many parts of the world. Many screening questionnaires and scores have been proposed for OSA prediction with high sensitivity and low specificity. The present study is intended to develop models with various machine learning techniques to predict the severity of OSA by incorporating features from multiple questionnaires. Methods Subjects who underwent full-night polysomnography in Torr sleep center, Texas and completed 5 OSA screening questionnaires/scores were included. OSA was diagnosed by using Apnea-Hypopnea Index ≥ 5. We trained five different machine learning models including Deep Neural Networks with the scaled principal component analysis (DNN-PCA), Random Forest (RF), Adaptive Boosting classifier (ABC), and K-Nearest Neighbors classifier (KNC) and Support Vector Machine Classifier (SVMC). Training:Testing subject ratio of 65:35 was used. All features including demographic data, body measurement, snoring and sleepiness history were obtained from 5 OSA screening questionnaires/scores (STOP-BANG questionnaires, Berlin questionnaires, NoSAS score, NAMES score and No-Apnea score). Performance parametrics were used to compare between machine learning models. Results Of 180 subjects, 51.5 % of subjects were male with mean (SD) age of 53.6 (15.1). One hundred and nineteen subjects were diagnosed with OSA. Area Under the Receiver Operating Characteristic Curve (AUROC) of DNN-PCA, RF, ABC, KNC, SVMC, STOP-BANG questionnaire, Berlin questionnaire, NoSAS score, NAMES score, and No-Apnea score were 0.85, 0.68, 0.52, 0.74, 0.75, 0.61, 0.63, 0,61, 0.58 and 0,58 respectively. DNN-PCA showed the highest AUROC with sensitivity of 0.79, specificity of 0.67, positive-predictivity of 0.93, F1 score of 0.86, and accuracy of 0.77. Conclusion Our result showed that DNN-PCA outperforms OSA screening questionnaires, scores and other machine learning models. Support (if any):

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An Immersive Node-Link Visualization of Artificial Neural Networks for Machine Learning Experts

2020 IEEE International Conference on Artificial Intelligence and Virtual Reality (AIVR) ◽

10.1109/aivr50618.2020.00015 ◽

2020 ◽

Author(s):

Martin Bellgardt ◽

Christian Scheiderer ◽

Torsten W. Kuhlen

Keyword(s):

Machine Learning ◽

Neural Networks ◽

Artificial Neural Networks ◽

Artificial Neural

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Prediction of Sugar Content in Port Wine Vintage Grapes Using Machine Learning and Hyperspectral Imaging

Processes ◽

10.3390/pr9071241 ◽

2021 ◽

Vol 9 (7) ◽

pp. 1241

Author(s):

Véronique Gomes ◽

Marco S. Reis ◽

Francisco Rovira-Más ◽

Ana Mendes-Ferreira ◽

Pedro Melo-Pinto

Keyword(s):

Machine Learning ◽

Neural Networks ◽

Hyperspectral Imaging ◽

Sugar Content ◽

Hyperspectral Data ◽

Machine Learning Algorithms ◽

Port Wine ◽

Monitoring And Control ◽

High Quality ◽

Harvesting Stage

The high quality of Port wine is the result of a sequence of winemaking operations, such as harvesting, maceration, fermentation, extraction and aging. These stages require proper monitoring and control, in order to consistently achieve the desired wine properties. The present work focuses on the harvesting stage, where the sugar content of grapes plays a key role as one of the critical maturity parameters. Our approach makes use of hyperspectral imaging technology to rapidly extract information from wine grape berries; the collected spectra are fed to machine learning algorithms that produce estimates of the sugar level. A consistent predictive capability is important for establishing the harvest date, as well as to select the best grapes to produce specific high-quality wines. We compared four different machine learning methods (including deep learning), assessing their generalization capacity for different vintages and varieties not included in the training process. Ridge regression, partial least squares, neural networks and convolutional neural networks were the methods considered to conduct this comparison. The results show that the estimated models can successfully predict the sugar content from hyperspectral data, with the convolutional neural network outperforming the other methods.

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Predicting Absorption-Distribution Properties of Neuroprotective Phosphine-Borane Compounds Using In Silico Modeling and Machine Learning

Molecules ◽

10.3390/molecules26092505 ◽

2021 ◽

Vol 26 (9) ◽

pp. 2505

Author(s):

Raheem Remtulla ◽

Sanjoy Kumar Das ◽

Leonard A. Levin

Keyword(s):

Machine Learning ◽

Neural Networks ◽

In Silico ◽

Disulfide Bonds ◽

Oral Absorption ◽

In Vivo Studies ◽

Drug Candidates ◽

In Silico Methods

Phosphine-borane complexes are novel chemical entities with preclinical efficacy in neuronal and ophthalmic disease models. In vitro and in vivo studies showed that the metabolites of these compounds are capable of cleaving disulfide bonds implicated in the downstream effects of axonal injury. A difficulty in using standard in silico methods for studying these drugs is that most computational tools are not designed for borane-containing compounds. Using in silico and machine learning methodologies, the absorption-distribution properties of these unique compounds were assessed. Features examined with in silico methods included cellular permeability, octanol-water partition coefficient, blood-brain barrier permeability, oral absorption and serum protein binding. The resultant neural networks demonstrated an appropriate level of accuracy and were comparable to existing in silico methodologies. Specifically, they were able to reliably predict pharmacokinetic features of known boron-containing compounds. These methods predicted that phosphine-borane compounds and their metabolites meet the necessary pharmacokinetic features for orally active drug candidates. This study showed that the combination of standard in silico predictive and machine learning models with neural networks is effective in predicting pharmacokinetic features of novel boron-containing compounds as neuroprotective drugs.

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Spectral bias and task-model alignment explain generalization in kernel regression and infinitely wide neural networks

Nature Communications ◽

10.1038/s41467-021-23103-1 ◽

2021 ◽

Vol 12 (1) ◽

Author(s):

Abdulkadir Canatar ◽

Blake Bordelon ◽

Cengiz Pehlevan

Keyword(s):

Machine Learning ◽

Neural Networks ◽

Kernel Regression ◽

Learning Task ◽

Learning Curves ◽

Generalization Error ◽

Theoretical Understanding ◽

Classical Statistics ◽

Deep Networks ◽

Model Alignment

AbstractA theoretical understanding of generalization remains an open problem for many machine learning models, including deep networks where overparameterization leads to better performance, contradicting the conventional wisdom from classical statistics. Here, we investigate generalization error for kernel regression, which, besides being a popular machine learning method, also describes certain infinitely overparameterized neural networks. We use techniques from statistical mechanics to derive an analytical expression for generalization error applicable to any kernel and data distribution. We present applications of our theory to real and synthetic datasets, and for many kernels including those that arise from training deep networks in the infinite-width limit. We elucidate an inductive bias of kernel regression to explain data with simple functions, characterize whether a kernel is compatible with a learning task, and show that more data may impair generalization when noisy or not expressible by the kernel, leading to non-monotonic learning curves with possibly many peaks.

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