scholarly journals Interatomic Potential Model Development: Finite‐Temperature Dynamics Machine Learning

2019 ◽  
Vol 3 (2) ◽  
pp. 1900210
Author(s):  
Jiaqi Wang ◽  
Seungha Shin ◽  
Sangkeun Lee
Author(s):  
Mythili K. ◽  
Manish Narwaria

Quality assessment of audiovisual (AV) signals is important from the perspective of system design, optimization, and management of a modern multimedia communication system. However, automatic prediction of AV quality via the use of computational models remains challenging. In this context, machine learning (ML) appears to be an attractive alternative to the traditional approaches. This is especially when such assessment needs to be made in no-reference (i.e., the original signal is unavailable) fashion. While development of ML-based quality predictors is desirable, we argue that proper assessment and validation of such predictors is also crucial before they can be deployed in practice. To this end, we raise some fundamental questions about the current approach of ML-based model development for AV quality assessment and signal processing for multimedia communication in general. We also identify specific limitations associated with the current validation strategy which have implications on analysis and comparison of ML-based quality predictors. These include a lack of consideration of: (a) data uncertainty, (b) domain knowledge, (c) explicit learning ability of the trained model, and (d) interpretability of the resultant model. Therefore, the primary goal of this article is to shed some light into mentioned factors. Our analysis and proposed recommendations are of particular importance in the light of significant interests in ML methods for multimedia signal processing (specifically in cases where human-labeled data is used), and a lack of discussion of mentioned issues in existing literature.


Sensors ◽  
2021 ◽  
Vol 21 (4) ◽  
pp. 1044
Author(s):  
Yassine Bouabdallaoui ◽  
Zoubeir Lafhaj ◽  
Pascal Yim ◽  
Laure Ducoulombier ◽  
Belkacem Bennadji

The operation and maintenance of buildings has seen several advances in recent years. Multiple information and communication technology (ICT) solutions have been introduced to better manage building maintenance. However, maintenance practices in buildings remain less efficient and lead to significant energy waste. In this paper, a predictive maintenance framework based on machine learning techniques is proposed. This framework aims to provide guidelines to implement predictive maintenance for building installations. The framework is organised into five steps: data collection, data processing, model development, fault notification and model improvement. A sport facility was selected as a case study in this work to demonstrate the framework. Data were collected from different heating ventilation and air conditioning (HVAC) installations using Internet of Things (IoT) devices and a building automation system (BAS). Then, a deep learning model was used to predict failures. The case study showed the potential of this framework to predict failures. However, multiple obstacles and barriers were observed related to data availability and feedback collection. The overall results of this paper can help to provide guidelines for scientists and practitioners to implement predictive maintenance approaches in buildings.


2021 ◽  
Author(s):  
Fang He ◽  
John H Page ◽  
Kerry R Weinberg ◽  
Anirban Mishra

BACKGROUND The current COVID-19 pandemic is unprecedented; under resource-constrained setting, predictive algorithms can help to stratify disease severity, alerting physicians of high-risk patients, however there are few risk scores derived from a substantially large EHR dataset, using simplified predictors as input. OBJECTIVE To develop and validate simplified machine learning algorithms which predicts COVID-19 adverse outcomes, to evaluate the AUC (area under the receiver operating characteristic curve), sensitivity, specificity and calibration of the algorithms, to derive clinically meaningful thresholds. METHODS We conducted machine learning model development and validation via cohort study using multi-center, patient-level, longitudinal electronic health records (EHR) from Optum® COVID-19 database which provides anonymized, longitudinal EHR from across US. The models were developed based on clinical characteristics to predict 28-day in-hospital mortality, ICU admission, respiratory failure, mechanical ventilator usages at inpatient setting. Data from patients who were admitted prior to Sep 7, 2020, is randomly sampled into development, test and validation datasets; data collected from Sep 7, 2020 through Nov 15, 2020 was reserved as prospective validation dataset. RESULTS Of 3.7M patients in the analysis, a total of 585,867 patients were diagnosed or tested positive for SARS-CoV-2; and 50,703 adult patients were hospitalized with COVID-19 between Feb 1 and Nov 15, 2020. Among the study cohort (N=50,703), there were 6,204 deaths, 9,564 ICU admissions, 6,478 mechanically ventilated or EMCO patients and 25,169 patients developed ARDS or respiratory failure within 28 days since hospital admission. The algorithms demonstrated high accuracy (AUC = 0.89 (0.89 - 0.89) on validation dataset (N=10,752)), consistent prediction through the second wave of pandemic from September to November (AUC = 0.85 (0.85 - 0.86) on post-development validation (N= 14,863)), great clinical relevance and utility. Besides, a comprehensive 386 input covariates from baseline and at admission was included in the analysis; the end-to-end pipeline automates feature selection and model development process, producing 10 key predictors as input such as age, blood urea nitrogen, oxygen saturation, which are both commonly measured and concordant with recognized risk factors for COVID-19. CONCLUSIONS The systematic approach and rigorous validations demonstrate consistent model performance to predict even beyond the time period of data collection, with satisfactory discriminatory power and great clinical utility. Overall, the study offers an accurate, validated and reliable prediction model based on only ten clinical features as a prognostic tool to stratifying COVID-19 patients into intermediate, high and very high-risk groups. This simple predictive tool could be shared with a wider healthcare community, to enable service as an early warning system to alert physicians of possible high-risk patients, or as a resource triaging tool to optimize healthcare resources. CLINICALTRIAL N/A


2021 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Emmanuel Adinyira ◽  
Emmanuel Akoi-Gyebi Adjei ◽  
Kofi Agyekum ◽  
Frank Desmond Kofi Fugar

PurposeKnowledge of the effect of various cash-flow factors on expected project profit is important to effectively manage productivity on construction projects. This study was conducted to develop and test the sensitivity of a Machine Learning Support Vector Regression Algorithm (SVRA) to predict construction project profit in Ghana.Design/methodology/approachThe study relied on data from 150 institutional projects executed within the past five years (2014–2018) in developing the model. Eighty percent (80%) of the data from the 150 projects was used at hyperparameter selection and final training phases of the model development and the remaining 20% for model testing. Using MATLAB for Support Vector Regression, the parameters available for tuning were the epsilon values, the kernel scale, the box constraint and standardisations. The sensitivity index was computed to determine the degree to which the independent variables impact the dependent variable.FindingsThe developed model's predictions perfectly fitted the data and explained all the variability of the response data around its mean. Average predictive accuracy of 73.66% was achieved with all the variables on the different projects in validation. The developed SVR model was sensitive to labour and loan.Originality/valueThe developed SVRA combines variation, defective works and labour with other financial constraints, which have been the variables used in previous studies. It will aid contractors in predicting profit on completion at commencement and also provide information on the effect of changes to cash-flow factors on profit.


2005 ◽  
Vol 127 (4) ◽  
pp. 408-416 ◽  
Author(s):  
H. Jiang ◽  
Y. Huang ◽  
K. C. Hwang

There are significant efforts to develop continuum theories based on atomistic models. These atomistic-based continuum theories are limited to zero temperature (T=0K). We have developed a finite-temperature continuum theory based on interatomic potentials. The effect of finite temperature is accounted for via the local harmonic approximation, which relates the entropy to the vibration frequencies of the system, and the latter are determined from the interatomic potential. The focus of this theory is to establish the continuum constitutive model in terms of the interatomic potential and temperature. We have studied the temperature dependence of specific heat and coefficient of thermal expansion of graphene and diamond, and have found good agreements with the experimental data without any parameter fitting. We have also studied the temperature dependence of Young’s modulus and bifurcation strain of single-wall carbon nanotubes.


2021 ◽  
Author(s):  
Hyeyoung Koh ◽  
Hannah Beth Blum

This study presents a machine learning-based approach for sensitivity analysis to examine how parameters affect a given structural response while accounting for uncertainty. Reliability-based sensitivity analysis involves repeated evaluations of the performance function incorporating uncertainties to estimate the influence of a model parameter, which can lead to prohibitive computational costs. This challenge is exacerbated for large-scale engineering problems which often carry a large quantity of uncertain parameters. The proposed approach is based on feature selection algorithms that rank feature importance and remove redundant predictors during model development which improve model generality and training performance by focusing only on the significant features. The approach allows performing sensitivity analysis of structural systems by providing feature rankings with reduced computational effort. The proposed approach is demonstrated with two designs of a two-bay, two-story planar steel frame with different failure modes: inelastic instability of a single member and progressive yielding. The feature variables in the data are uncertainties including material yield strength, Young’s modulus, frame sway imperfection, and residual stress. The Monte Carlo sampling method is utilized to generate random realizations of the frames from published distributions of the feature parameters, and the response variable is the frame ultimate strength obtained from finite element analyses. Decision trees are trained to identify important features. Feature rankings are derived by four feature selection techniques including impurity-based, permutation, SHAP, and Spearman's correlation. Predictive performance of the model including the important features are discussed using the evaluation metric for imbalanced datasets, Matthews correlation coefficient. Finally, the results are compared with those from reliability-based sensitivity analysis on the same example frames to show the validity of the feature selection approach. As the proposed machine learning-based approach produces the same results as the reliability-based sensitivity analysis with improved computational efficiency and accuracy, it could be extended to other structural systems.


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