scholarly journals BonDNet: A Graph Neural Network for the Prediction of Bond Dissociation Energies for Charged Molecules

2020 ◽  
Author(s):  
Mingjian Wen ◽  
Samuel Blau ◽  
Evan Spotte-Smith ◽  
Shyam Dwaraknath ◽  
Kristin Persson
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Chemical Reactivity ◽  
Absolute Error ◽  
Learning Model ◽  
Chemical Processes ◽  
Accurate Prediction ◽  
Global Features ◽  
Bond Dissociation ◽  
Machine Learning Model

<div><div><div><p>A broad collection of technologies, including e.g. drug metabolism, biofuel combustion, photochemical decontamination of water, and interfacial passivation in energy production/storage systems rely on chemical processes that involve bond-breaking molecular reactions. In this context, a fundamental thermodynamic property of interest is the bond dissociation energy (BDE) which measures the strength of a chemical bond. Fast and accurate prediction of BDEs for arbitrary molecules would lay the groundwork for data-driven projections of complex reaction cascades and hence a deeper understanding of these critical chemical processes and, ultimately, how to reverse design them. In this paper, we propose a chemically inspired graph neural network machine learning model, BonDNet, for the rapid and accurate prediction of BDEs. BonDNet maps the difference between the molecular representations of the reactants and products to the reaction BDE. Because of the use of this difference representation and the introduction of global features, including molecular charge, it is the first machine learning model capable of predicting both homolytic and heterolytic BDEs for molecules of any charge. To test the model, we have constructed a dataset of both homolytic and heterolytic BDEs for neutral and charged (1 and +1) molecules. BonDNet achieves a mean absolute error (MAE) of 0.022 eV for unseen test data, significantly below chemical accuracy (0.043 eV). Besides the ability to handle complex bond dissociation reactions that no previous model could con- sider, BonDNet distinguishes itself even in only predicting homolytic BDEs for neutral molecules; it achieves an MAE of 0.020 eV on the PubChem BDE dataset, a 20% improvement over the previous best performing model. We gain additional insight into the model’s predictions by analyzing the patterns in the features representing the molecules and the bond dissociation reactions, which are qualitatively consistent with chemical rules and intuition. BonDNet is just one application of our general approach to representing and learning chemical reactivity, and it could be easily extended to the prediction of other reaction properties in the future.</p></div></div></div>

scholarly journals BonDNet: A Graph Neural Network for the Prediction of Bond Dissociation Energies for Charged Molecules

2020 ◽  
Author(s):  
Mingjian Wen ◽  
Samuel Blau ◽  
Evan Spotte-Smith ◽  
Shyam Dwaraknath ◽  
Kristin Persson
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Chemical Reactivity ◽  
Absolute Error ◽  
Learning Model ◽  
Chemical Processes ◽  
Accurate Prediction ◽  
Global Features ◽  
Bond Dissociation ◽  
Machine Learning Model

<div><div><div><p>A broad collection of technologies, including e.g. drug metabolism, biofuel combustion, photochemical decontamination of water, and interfacial passivation in energy production/storage systems rely on chemical processes that involve bond-breaking molecular reactions. In this context, a fundamental thermodynamic property of interest is the bond dissociation energy (BDE) which measures the strength of a chemical bond. Fast and accurate prediction of BDEs for arbitrary molecules would lay the groundwork for data-driven projections of complex reaction cascades and hence a deeper understanding of these critical chemical processes and, ultimately, how to reverse design them. In this paper, we propose a chemically inspired graph neural network machine learning model, BonDNet, for the rapid and accurate prediction of BDEs. BonDNet maps the difference between the molecular representations of the reactants and products to the reaction BDE. Because of the use of this difference representation and the introduction of global features, including molecular charge, it is the first machine learning model capable of predicting both homolytic and heterolytic BDEs for molecules of any charge. To test the model, we have constructed a dataset of both homolytic and heterolytic BDEs for neutral and charged (1 and +1) molecules. BonDNet achieves a mean absolute error (MAE) of 0.022 eV for unseen test data, significantly below chemical accuracy (0.043 eV). Besides the ability to handle complex bond dissociation reactions that no previous model could con- sider, BonDNet distinguishes itself even in only predicting homolytic BDEs for neutral molecules; it achieves an MAE of 0.020 eV on the PubChem BDE dataset, a 20% improvement over the previous best performing model. We gain additional insight into the model’s predictions by analyzing the patterns in the features representing the molecules and the bond dissociation reactions, which are qualitatively consistent with chemical rules and intuition. BonDNet is just one application of our general approach to representing and learning chemical reactivity, and it could be easily extended to the prediction of other reaction properties in the future.</p></div></div></div>

scholarly journals BonDNet: A Graph Neural Network for the Prediction of Bond Dissociation Energies for Charged Molecules

2020 ◽  
Author(s):  
Mingjian Wen ◽  
Samuel Blau ◽  
Evan Spotte-Smith ◽  
Shyam Dwaraknath ◽  
Kristin Persson
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Chemical Reactivity ◽  
Absolute Error ◽  
Learning Model ◽  
Chemical Processes ◽  
Accurate Prediction ◽  
Global Features ◽  
Bond Dissociation ◽  
Machine Learning Model

<div><div><div><p>A broad collection of technologies, including e.g. drug metabolism, biofuel combustion, photochemical decontamination of water, and interfacial passivation in energy production/storage systems rely on chemical processes that involve bond-breaking molecular reactions. In this context, a fundamental thermodynamic property of interest is the bond dissociation energy (BDE) which measures the strength of a chemical bond. Fast and accurate prediction of BDEs for arbitrary molecules would lay the groundwork for data-driven projections of complex reaction cascades and hence a deeper understanding of these critical chemical processes and, ultimately, how to reverse design them. In this paper, we propose a chemically inspired graph neural network machine learning model, BonDNet, for the rapid and accurate prediction of BDEs. BonDNet maps the difference between the molecular representations of the reactants and products to the reaction BDE. Because of the use of this difference representation and the introduction of global features, including molecular charge, it is the first machine learning model capable of predicting both homolytic and heterolytic BDEs for molecules of any charge. To test the model, we have constructed a dataset of both homolytic and heterolytic BDEs for neutral and charged (1 and +1) molecules. BonDNet achieves a mean absolute error (MAE) of 0.022 eV for unseen test data, significantly below chemical accuracy (0.043 eV). Besides the ability to handle complex bond dissociation reactions that no previous model could con- sider, BonDNet distinguishes itself even in only predicting homolytic BDEs for neutral molecules; it achieves an MAE of 0.020 eV on the PubChem BDE dataset, a 20% improvement over the previous best performing model. We gain additional insight into the model’s predictions by analyzing the patterns in the features representing the molecules and the bond dissociation reactions, which are qualitatively consistent with chemical rules and intuition. BonDNet is just one application of our general approach to representing and learning chemical reactivity, and it could be easily extended to the prediction of other reaction properties in the future.</p></div></div></div>

scholarly journals Backpropagation Neural Network-Based Machine Learning Model for Prediction of Soil Friction Angle

2020 ◽  
Vol 2020 ◽  
pp. 1-11
Author(s):  
Thuy-Anh Nguyen ◽  
Hai-Bang Ly ◽  
Binh Thai Pham
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Pearson Correlation ◽  
Field Tests ◽  
Friction Angle ◽  
Absolute Error ◽  
Learning Model ◽  
Machine Learning Techniques ◽  
Backpropagation Neural Network ◽  
Machine Learning Model

In the design process of foundations, pavements, retaining walls, and other geotechnical matters, estimation of soil strength-related parameters is crucial. In particular, the friction angle is a critical shear strength factor in assessing the stability and deformation of geotechnical structures. Practically, laboratory or field tests have been conducted to determine the friction angle of soil. However, these jobs are often time-consuming and quite expensive. Therefore, the prediction of geo-mechanical properties of soils using machine learning techniques has been widely applied in recent times. In this study, the Bayesian regularization backpropagation algorithm is built to predict the internal friction angle of the soil based on 145 data collected from experiments. The performance of the model is evaluated by three specific statistical criteria, such as the Pearson correlation coefficient (R), root mean square error (RMSE), and mean absolute error (MAE). The results show that the proposed algorithm performed well for the prediction of the friction angle of soil (R = 0.8885, RMSE = 0.0442, and MAE = 0.0328). Therefore, it can be concluded that the backpropagation neural network-based machine learning model is a reasonably accurate and useful prediction tool for engineers in the predesign phase.

scholarly journals Neural Network–Based Algorithm for Adjusting Activity Targets to Sustain Exercise Engagement Among People Using Activity Trackers: Retrospective Observation and Algorithm Development Study

10.2196/18142 ◽  
2020 ◽  
Vol 8 (9) ◽  
pp. e18142
Author(s):  
Ramin Mohammadi ◽  
Mursal Atif ◽  
Amanda Jayne Centi ◽  
Stephen Agboola ◽  
Kamal Jethwani ◽  
...  
Keyword(s):  
Neural Network ◽  
Physical Activity ◽  
Machine Learning ◽  
Learning Model ◽  
Step Count ◽  
Daily Step ◽  
Activity Tracker ◽  
Activity Trackers ◽  
Machine Learning Model ◽  
Daily Step Count

Background It is well established that lack of physical activity is detrimental to the overall health of an individual. Modern-day activity trackers enable individuals to monitor their daily activities to meet and maintain targets. This is expected to promote activity encouraging behavior, but the benefits of activity trackers attenuate over time due to waning adherence. One of the key approaches to improving adherence to goals is to motivate individuals to improve on their historic performance metrics. Objective The aim of this work was to build a machine learning model to predict an achievable weekly activity target by considering (1) patterns in the user’s activity tracker data in the previous week and (2) behavior and environment characteristics. By setting realistic goals, ones that are neither too easy nor too difficult to achieve, activity tracker users can be encouraged to continue to meet these goals, and at the same time, to find utility in their activity tracker. Methods We built a neural network model that prescribes a weekly activity target for an individual that can be realistically achieved. The inputs to the model were user-specific personal, social, and environmental factors, daily step count from the previous 7 days, and an entropy measure that characterized the pattern of daily step count. Data for training and evaluating the machine learning model were collected over a duration of 9 weeks. Results Of 30 individuals who were enrolled, data from 20 participants were used. The model predicted target daily count with a mean absolute error of 1545 (95% CI 1383-1706) steps for an 8-week period. Conclusions Artificial intelligence applied to physical activity data combined with behavioral data can be used to set personalized goals in accordance with the individual’s level of activity and thereby improve adherence to a fitness tracker; this could be used to increase engagement with activity trackers. A follow-up prospective study is ongoing to determine the performance of the engagement algorithm.

scholarly journals A Neural Network Based Algorithm for Dynamically Adjusting Activity Targets to Sustain Exercise Engagement Among People Using Activity Trackers

2019 ◽  
Author(s):  
Ramin Mohammadi ◽  
Amanda Jayne Centi ◽  
Mursal Atif ◽  
Stephen Agboola ◽  
Kamal Jethwani ◽  
...  
Keyword(s):  
Machine Learning ◽  
Performance Metrics ◽  
Absolute Error ◽  
Learning Model ◽  
Step Count ◽  
Entropy Measure ◽  
Daily Step ◽  
Activity Trackers ◽  
Machine Learning Model ◽  
Daily Step Count

AbstractIt is well established that lack of physical activity is detrimental to overall health of an individual. Modern day activity trackers enable individuals to monitor their daily activity to meet and maintain targets and to promote activity encouraging behavior. However, the benefits of activity trackers are attenuated over time due to waning adherence. One of the key methods to improve adherence to goals is to motivate individuals to improve on their historic performance metrics. In this work we developed a machine learning model to dynamically adjust the activity target for the forthcoming week that can be realistically achieved by the activity-tracker users. This model prescribes activity target for the forthcoming week. We considered individual user-specific personal, social, and environmental factors, daily step count through the current week (7 days). In addition, we computed an entropy measure that characterizes the pattern of daily step count for the current week. Data for training the machine learning model was collected from 30 participants over a duration of 9 weeks. The model predicted target daily count with mean absolute error of 1545 steps. The proposed work can be used to set personalized goals in accordance with the individual’s level of activity and thereby improving adherence to fitness tracker.

scholarly journals Development of a Machine Learning Model for Knowledge Acquisition, Relationship Extraction and Discovery in Domain Ontology Engineering using Jaccord Relationship Extraction and Neural Network

2019 ◽  
Vol 8 (3) ◽  
pp. 7809-7817
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Knowledge Acquisition ◽  
Language Processing ◽  
Learning Model ◽  
Heterogeneous Data ◽  
Relationship Extraction ◽  
Machine Learning Model ◽  
Proposed Model ◽  
Domain Independent

Creating a fast domain independent ontology through knowledge acquisition is a key problem to be addressed in the domain of knowledge engineering. Updating and validation is impossible without the intervention of domain experts, which is an expensive and tedious process. Thereby, an automatic system to model the ontology has become essential. This manuscript presents a machine learning model based on heterogeneous data from multiple domains including agriculture, health care, food and banking, etc. The proposed model creates a complete domain independent process that helps in populating the ontology automatically by extracting the text from multiple sources by applying natural language processing and various techniques of data extraction. The ontology instances are classified based on the domain. A Jaccord Relationship extraction process and the Neural Network Approval for Automated Theory is used for retrieval of data, automated indexing, mapping and knowledge discovery and rule generation. The results and solutions show the proposed model can automatically and efficiently construct automated Ontology

scholarly journals Retail Giant Sales Forecasting using Machine Learning

2019 ◽  
Vol 8 (2S11) ◽  
pp. 2408-2411
Keyword(s):  
Machine Learning ◽  
Data Mining ◽  
Decision Making ◽  
Learning Model ◽  
Accurate Prediction ◽  
Machine Learning Model ◽  
Different Types ◽  
Using Data ◽  
Near Future ◽  
Sales Trend

Sales forecasting is widely recognized and plays a major role in an organization’s decision making. It is an integral part in business execution of retail giants, so that they can change their strategy to improve sales in the near future. This helps in better management of their resources like machine, money and manpower. Forecasting the sales will help in managing the revenue and inventory accordingly. This paper proposes a model that can forecast most profitable segments at granular level. As most retail giants have many branches in different locations, consolidation of sales are hard using data mining. Instead using machine learning model helps in getting reliable and accurate results. This paper helps in understanding the sales trend to monitor or predict future applicable on different types of sales patterns and products to produce accurate prediction results.

scholarly journals Predicting Sentiment Polarity of Microblogs using an LSTM – CNN Deep Learning Model

2019 ◽  
Vol 8 (6) ◽  
pp. 4368-4373
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Prediction Accuracy ◽  
Short Term Memory ◽  
Learning Model ◽  
Supervised Machine Learning ◽  
Machine Learning Model ◽  
Proposed Model ◽  
Network Approaches

In this paper we propose a novel supervised machine learning model to predict the polarity of sentiments expressed in microblogs. The proposed model has a stacked neural network structure consisting of Long Short Term Memory (LSTM) and Convolutional Neural Network (CNN) layers. In order to capture the long-term dependencies of sentiments in the text ordering of a microblog, the proposed model employs an LSTM layer. The encodings produced by the LSTM layer are then fed to a CNN layer, which generates localized patterns of higher accuracy. These patterns are capable of capturing both local and global long-term dependences in the text of the microblogs. It was observed that the proposed model performs better and gives improved prediction accuracy when compared to semantic, machine learning and deep neural network approaches such as SVM, CNN, LSTM, CNN-LSTM, etc. This paper utilizes the benchmark Stanford Large Movie Review dataset to show the significance of the new approach. The prediction accuracy of the proposed approach is comparable to other state-of-art approaches.

scholarly journals Material removal predictions in the robot glass polishing process using machine learning

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Max Schneckenburger ◽  
Sven Höfler ◽  
Luis Garcia ◽  
Rui Almeida ◽  
Rainer Börret
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Material Removal ◽  
Optical Glass ◽  
Learning Model ◽  
Machine Learning Algorithms ◽  
List Type ◽  
Polishing Process ◽  
Machine Learning Model ◽  
Glass Polishing

Abstract Robot polishing is increasingly being used in the production of high-end glass workpieces such as astronomy mirrors, lithography lenses, laser gyroscopes or high-precision coordinate measuring machines. The quality of optical components such as lenses or mirrors can be described by shape errors and surface roughness. Whilst the trend towards sub nanometre level surfaces finishes and features progresses, matching both form and finish coherently in complex parts remains a major challenge. With increasing optic sizes, the stability of the polishing process becomes more and more important. If not empirically known, the optical surface must be measured after each polishing step. One approach is to mount sensors on the polishing head in order to measure process-relevant quantities. On the basis of these data, machine learning algorithms can be applied for surface value prediction. Due to the modification of the polishing head by the installation of sensors and the resulting process influences, the first machine learning model could only make removal predictions with insufficient accuracy. The aim of this work is to show a polishing head optimised for the sensors, which is coupled with a machine learning model in order to predict the material removal and failure of the polishing head during robot polishing. The artificial neural network is developed in the Python programming language using the Keras deep learning library. It starts with a simple network architecture and common training parameters. The model will then be optimised step-by-step using different methods and optimised in different steps. The data collected by a design of experiments with the sensor-integrated glass polishing head are used to train the machine learning model and to validate the results. The neural network achieves a prediction accuracy of the material removal of 99.22%. Article highlights First machine learning model application for robot polishing of optical glass ceramics The polishing process is influenced by a large number of different process parameters. Machine learning can be used to adjust any process parameter and predict the change in material removal with a certain probability. For a trained model,empirical experiments are no longer necessary Equipping a polishing head with sensors, which provides the possibility for 100% control

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