An Initial Design-enhanced Deep Learning-based Optimization Framework to Parameterize Multicomponent ReaxFF Force Fields

<div><div><div><p>ReaxFF is an empirical interatomic potential capable of simulating reactions in complex chemical processes and thus determine the dynamical evolution of the molecular systems. A drawback of this method is the necessity of a significant preprocessing to adapt it to a chemical system of nterest. One of the preprocessing steps is the optimization of force field parameters that are used to tune interatomic interactions to mimic ones obtained by quantum chemistry-based methods. The optimization of these parameters is a very complex high dimensional problem. Here, we propose an INitial-DEsign Enhanced Deep learning-based OPTimization (INDEEDopt) framework to be used in ReaxFF parameterization. The procedure starts with a Latin Hypercube Design (LHD) algorithm that is used to explore the parameter landscape extensively. The LHD passes the information about explored regions to a deep learning model for training. The deep learning model finds the minimum discrepancy regions and eliminates unfeasible regions, which originate from the unphysical atomistic interactions, and constructs a more comprehensive understanding of a physically meaningful parameter space. The procedure was successfully used to parametrize a nickel-chromium binary force field and a tungsten-sulfide-carbon-hydrogen quaternary force field and produced improved accuracies in shorter periods time compared to conventional optimization method.</p></div></div></div>

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An Initial Design-enhanced Deep Learning-based Optimization Framework to Parameterize Multicomponent ReaxFF Force Fields

10.26434/chemrxiv.12323909 ◽

2020 ◽

Author(s):

Mert Sengul ◽

Yao Song ◽

Nadire Nayir ◽

Yawei Gao ◽

Ying Hung ◽

...

Keyword(s):

Deep Learning ◽

Force Field ◽

Interatomic Potential ◽

Dynamical Evolution ◽

Optimization Method ◽

Learning Model ◽

Chemical System ◽

Latin Hypercube Design ◽

Initial Design ◽

Deep Learning Model

<div><div><div><p>ReaxFF is an empirical interatomic potential capable of simulating reactions in complex chemical processes and thus determine the dynamical evolution of the molecular systems. A drawback of this method is the necessity of a significant preprocessing to adapt it to a chemical system of nterest. One of the preprocessing steps is the optimization of force field parameters that are used to tune interatomic interactions to mimic ones obtained by quantum chemistry-based methods. The optimization of these parameters is a very complex high dimensional problem. Here, we propose an INitial-DEsign Enhanced Deep learning-based OPTimization (INDEEDopt) framework to be used in ReaxFF parameterization. The procedure starts with a Latin Hypercube Design (LHD) algorithm that is used to explore the parameter landscape extensively. The LHD passes the information about explored regions to a deep learning model for training. The deep learning model finds the minimum discrepancy regions and eliminates unfeasible regions, which originate from the unphysical atomistic interactions, and constructs a more comprehensive understanding of a physically meaningful parameter space. The procedure was successfully used to parametrize a nickel-chromium binary force field and a tungsten-sulfide-carbon-hydrogen quaternary force field and produced improved accuracies in shorter periods time compared to conventional optimization method.</p></div></div></div>

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INDEEDopt: a deep learning-based ReaxFF parameterization framework

npj Computational Materials ◽

10.1038/s41524-021-00534-4 ◽

2021 ◽

Vol 7 (1) ◽

Author(s):

Mert Y. Sengul ◽

Yao Song ◽

Nadire Nayir ◽

Yawei Gao ◽

Ying Hung ◽

...

Keyword(s):

Deep Learning ◽

Force Field ◽

Optimization Method ◽

Interatomic Potentials ◽

Latin Hypercube Design ◽

Nickel Chromium ◽

Minimum Discrepancy ◽

Conventional Optimization ◽

Deep Learning Model

AbstractEmpirical interatomic potentials require optimization of force field parameters to tune interatomic interactions to mimic ones obtained by quantum chemistry-based methods. The optimization of the parameters is complex and requires the development of new techniques. Here, we propose an INitial-DEsign Enhanced Deep learning-based OPTimization (INDEEDopt) framework to accelerate and improve the quality of the ReaxFF parameterization. The procedure starts with a Latin Hypercube Design (LHD) algorithm that is used to explore the parameter landscape extensively. The LHD passes the information about explored regions to a deep learning model, which finds the minimum discrepancy regions and eliminates unfeasible regions, and constructs a more comprehensive understanding of physically meaningful parameter space. We demonstrate the procedure here for the parameterization of a nickel–chromium binary force field and a tungsten–sulfide–carbon–oxygen–hydrogen quinary force field. We show that INDEEDopt produces improved accuracies in shorter development time compared to the conventional optimization method.

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A Stacking Ensemble Deep Learning Model for Building Extraction from Remote Sensing Images

Remote Sensing ◽

10.3390/rs13193898 ◽

2021 ◽

Vol 13 (19) ◽

pp. 3898

Author(s):

Duanguang Cao ◽

Hanfa Xing ◽

Man Sing Wong ◽

Mei-Po Kwan ◽

Huaqiao Xing ◽

...

Keyword(s):

Remote Sensing ◽

Deep Learning ◽

Optimization Method ◽

Learning Model ◽

Ensemble Model ◽

Building Extraction ◽

Remote Sensing Images ◽

Basic Model ◽

Building Information ◽

Deep Learning Model

Automatically extracting buildings from remote sensing images with deep learning is of great significance to urban planning, disaster prevention, change detection, and other applications. Various deep learning models have been proposed to extract building information, showing both strengths and weaknesses in capturing the complex spectral and spatial characteristics of buildings in remote sensing images. To integrate the strengths of individual models and obtain fine-scale spatial and spectral building information, this study proposed a stacking ensemble deep learning model. First, an optimization method for the prediction results of the basic model is proposed based on fully connected conditional random fields (CRFs). On this basis, a stacking ensemble model (SENet) based on a sparse autoencoder integrating U-NET, SegNet, and FCN-8s models is proposed to combine the features of the optimized basic model prediction results. Utilizing several cities in Hebei Province, China as a case study, a building dataset containing attribute labels is established to assess the performance of the proposed model. The proposed SENet is compared with three individual models (U-NET, SegNet and FCN-8s), and the results show that the accuracy of SENet is 0.954, approximately 6.7%, 6.1%, and 9.8% higher than U-NET, SegNet, and FCN-8s models, respectively. The identification of building features, including colors, sizes, shapes, and shadows, is also evaluated, showing that the accuracy, recall, F1 score, and intersection over union (IoU) of the SENet model are higher than those of the three individual models. This suggests that the proposed ensemble model can effectively depict the different features of buildings and provides an alternative approach to building extraction with higher accuracy.

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Deep Learning Model Selection of Suboptimal Complexity

Автоматика и телемеханика ◽

10.31857/s000523100001252-1 ◽

2018 ◽

pp. 129-147

Author(s):

Oleg Bakhteev ◽

◽

Vadim Strijov ◽

Keyword(s):

Deep Learning ◽

Model Selection ◽

Learning Model ◽

Deep Learning Model ◽

Selection Of

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Improving Sentiment Analysis using Hybrid Deep Learning Model

Recent Advances in Computer Science and Communications ◽

10.2174/2213275912666190328200012 ◽

2020 ◽

Vol 13 (4) ◽

pp. 627-640 ◽

Cited By ~ 1

Author(s):

Avinash Chandra Pandey ◽

Dharmveer Singh Rajpoot

Keyword(s):

Neural Network ◽

Deep Learning ◽

Sentiment Analysis ◽

Classification Accuracy ◽

Short Term Memory ◽

Computational Cost ◽

Extraction Process ◽

Learning Model ◽

Sentiment Classification ◽

Deep Learning Model

Background: Sentiment analysis is a contextual mining of text which determines viewpoint of users with respect to some sentimental topics commonly present at social networking websites. Twitter is one of the social sites where people express their opinion about any topic in the form of tweets. These tweets can be examined using various sentiment classification methods to find the opinion of users. Traditional sentiment analysis methods use manually extracted features for opinion classification. The manual feature extraction process is a complicated task since it requires predefined sentiment lexicons. On the other hand, deep learning methods automatically extract relevant features from data hence; they provide better performance and richer representation competency than the traditional methods. Objective: The main aim of this paper is to enhance the sentiment classification accuracy and to reduce the computational cost. Method: To achieve the objective, a hybrid deep learning model, based on convolution neural network and bi-directional long-short term memory neural network has been introduced. Results: The proposed sentiment classification method achieves the highest accuracy for the most of the datasets. Further, from the statistical analysis efficacy of the proposed method has been validated. Conclusion: Sentiment classification accuracy can be improved by creating veracious hybrid models. Moreover, performance can also be enhanced by tuning the hyper parameters of deep leaning models.

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