An improved approach towards more robust deep learning models for chemical kinetics

SMILES randomization, a form of data augmentation, has previously been shown to increase the performance of deep learning models compared to non-augmented baselines. Here, we propose a novel data augmentation method we call “Levenshtein augmentation” which considers local SMILES sub-sequence similarity between reactants and their respective products when creating training pairs. The performance of Levenshtein augmentation was tested using two state of the art models - transformer and sequence-to-sequence based recurrent neural networks with attention. Levenshtein augmentation demonstrated an increase performance over non-augmented, and conventionally SMILES randomization augmented data when used for training of baseline models. Furthermore, Levenshtein augmentation seemingly results in what we define as attentional gain – an enhancement in the pattern recognition capabilities of the underlying network to molecular motifs.

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Improving the Accuracy of Protein-Ligand Binding Affinity Prediction by Deep Learning Models: Benchmark and Model

10.26434/chemrxiv.9866912 ◽

2019 ◽

Author(s):

Mohammad Rezaei ◽

Yanjun Li ◽

Xiaolin Li ◽

Chenglong Li

Keyword(s):

Deep Learning ◽

Drug Design ◽

Binding Affinity ◽

Benchmark Dataset ◽

Rational Drug Design ◽

Learning Models ◽

Structure Based Drug Design ◽

Binding Affinity Prediction ◽

Affinity Prediction ◽

Rational Drug

Introduction: The ability to discriminate among ligands binding to the same protein target in terms of their relative binding affinity lies at the heart of structure-based drug design. Any improvement in the accuracy and reliability of binding affinity prediction methods decreases the discrepancy between experimental and computational results. Objectives: The primary objectives were to find the most relevant features affecting binding affinity prediction, least use of manual feature engineering, and improving the reliability of binding affinity prediction using efficient deep learning models by tuning the model hyperparameters. Methods: The binding site of target proteins was represented as a grid box around their bound ligand. Both binary and distance-dependent occupancies were examined for how an atom affects its neighbor voxels in this grid. A combination of different features including ANOLEA, ligand elements, and Arpeggio atom types were used to represent the input. An efficient convolutional neural network (CNN) architecture, DeepAtom, was developed, trained and tested on the PDBbind v2016 dataset. Additionally an extended benchmark dataset was compiled to train and evaluate the models. Results: The best DeepAtom model showed an improved accuracy in the binding affinity prediction on PDBbind core subset (Pearson’s R=0.83) and is better than the recent state-of-the-art models in this field. In addition when the DeepAtom model was trained on our proposed benchmark dataset, it yields higher correlation compared to the baseline which confirms the value of our model. Conclusions: The promising results for the predicted binding affinities is expected to pave the way for embedding deep learning models in virtual screening and rational drug design fields.

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Data science in economics: comprehensive review of advanced machine learning and deep learning methods

10.31232/osf.io/4pxq2 ◽

2020 ◽

Author(s):

Saeed Nosratabadi ◽

Amir Mosavi ◽

Puhong Duan ◽

Pedram Ghamisi ◽

Ferdinand Filip ◽

...

Keyword(s):

Machine Learning ◽

Deep Learning ◽

Data Science ◽

State Of The Art ◽

Science Methods ◽

Learning Models ◽

Diverse Range ◽

Hybrid Machine ◽

Economics Research

This paper provides a state-of-the-art investigation of advances in data science in emerging economic applications. The analysis was performed on novel data science methods in four individual classes of deep learning models, hybrid deep learning models, hybrid machine learning, and ensemble models. Application domains include a wide and diverse range of economics research from the stock market, marketing, and e-commerce to corporate banking and cryptocurrency. Prisma method, a systematic literature review methodology, was used to ensure the quality of the survey. The findings reveal that the trends follow the advancement of hybrid models, which, based on the accuracy metric, outperform other learning algorithms. It is further expected that the trends will converge toward the advancements of sophisticated hybrid deep learning models.

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A Study on the Auxiliary Diagnosis of Thyroid Disease Images Based on Multiple Dimensional Deep Learning Algorithms

Current Medical Imaging Formerly Current Medical Imaging Reviews ◽

10.2174/1573405615666190115155223 ◽

2020 ◽

Vol 16 (3) ◽

pp. 199-205

Author(s):

Yuejun Liu ◽

Yifei Xu ◽

Xiangzheng Meng ◽

Xuguang Wang ◽

Tianxu Bai

Keyword(s):

Deep Learning ◽

Learning Algorithms ◽

Region Of Interest ◽

Classification Performance ◽

Thyroid Diseases ◽

Great Success ◽

Learning Models ◽

Good Classification Performance ◽

Spect Images

Background: Medical imaging plays an important role in the diagnosis of thyroid diseases. In the field of machine learning, multiple dimensional deep learning algorithms are widely used in image classification and recognition, and have achieved great success. Objective: The method based on multiple dimensional deep learning is employed for the auxiliary diagnosis of thyroid diseases based on SPECT images. The performances of different deep learning models are evaluated and compared. Methods: Thyroid SPECT images are collected with three types, they are hyperthyroidism, normal and hypothyroidism. In the pre-processing, the region of interest of thyroid is segmented and the amount of data sample is expanded. Four CNN models, including CNN, Inception, VGG16 and RNN, are used to evaluate deep learning methods. Results: Deep learning based methods have good classification performance, the accuracy is 92.9%-96.2%, AUC is 97.8%-99.6%. VGG16 model has the best performance, the accuracy is 96.2% and AUC is 99.6%. Especially, the VGG16 model with a changing learning rate works best. Conclusion: The standard CNN, Inception, VGG16, and RNN four deep learning models are efficient for the classification of thyroid diseases with SPECT images. The accuracy of the assisted diagnostic method based on deep learning is higher than that of other methods reported in the literature.

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Deep Learning in Disease Diagnosis: Models and Datasets

Current Bioinformatics ◽

10.2174/1574893615999201002124021 ◽

2020 ◽

Vol 15 ◽

Author(s):

Deeksha Saxena ◽

Mohammed Haris Siddiqui ◽

Rajnish Kumar

Keyword(s):

Biological Sciences ◽

Machine Learning ◽

Deep Learning ◽

Disease Diagnosis ◽

Learning Models ◽

Data Types ◽

Related Data ◽

Abstract Level ◽

Experimental Validations ◽

Selection Of

Background: Deep learning (DL) is an Artificial neural network-driven framework with multiple levels of representation for which non-linear modules combined in such a way that the levels of representation can be enhanced from lower to a much abstract level. Though DL is used widely in almost every field, it has largely brought a breakthrough in biological sciences as it is used in disease diagnosis and clinical trials. DL can be clubbed with machine learning, but at times both are used individually as well. DL seems to be a better platform than machine learning as the former does not require an intermediate feature extraction and works well with larger datasets. DL is one of the most discussed fields among the scientists and researchers these days for diagnosing and solving various biological problems. However, deep learning models need some improvisation and experimental validations to be more productive. Objective: To review the available DL models and datasets that are used in disease diagnosis. Methods: Available DL models and their applications in disease diagnosis were reviewed discussed and tabulated. Types of datasets and some of the popular disease related data sources for DL were highlighted. Results: We have analyzed the frequently used DL methods, data types and discussed some of the recent deep learning models used for solving different biological problems. Conclusion: The review presents useful insights about DL methods, data types, selection of DL models for the disease diagnosis.

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Deep Learning Model Comparison for Vision-Based Classification of Full/Empty-Load Trucks in Earthmoving Operations

Applied Sciences ◽

10.3390/app9224871 ◽

2019 ◽

Vol 9 (22) ◽

pp. 4871 ◽

Cited By ~ 4

Author(s):

Quan Liu ◽

Chen Feng ◽

Zida Song ◽

Joseph Louis ◽

Jian Zhou

Keyword(s):

Deep Learning ◽

Model Comparison ◽

Surveillance Systems ◽

Comparison Study ◽

Learning Models ◽

The Core ◽

Dump Trucks ◽

Deep Learning Model ◽

Contact Field

Earthmoving is an integral civil engineering operation of significance, and tracking its productivity requires the statistics of loads moved by dump trucks. Since current truck loads’ statistics methods are laborious, costly, and limited in application, this paper presents the framework of a novel, automated, non-contact field earthmoving quantity statistics (FEQS) for projects with large earthmoving demands that use uniform and uncovered trucks. The proposed FEQS framework utilizes field surveillance systems and adopts vision-based deep learning for full/empty-load truck classification as the core work. Since convolutional neural network (CNN) and its transfer learning (TL) forms are popular vision-based deep learning models and numerous in type, a comparison study is conducted to test the framework’s core work feasibility and evaluate the performance of different deep learning models in implementation. The comparison study involved 12 CNN or CNN-TL models in full/empty-load truck classification, and the results revealed that while several provided satisfactory performance, the VGG16-FineTune provided the optimal performance. This proved the core work feasibility of the proposed FEQS framework. Further discussion provides model choice suggestions that CNN-TL models are more feasible than CNN prototypes, and models that adopt different TL methods have advantages in either working accuracy or speed for different tasks.

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Deep Learning Models for Estimation of the SuperDARN Cross Polar Cap Potential

Earth and Space Science ◽

10.1029/2020ea001219 ◽

2020 ◽

Vol 7 (8) ◽

Author(s):

Erxiao Liu ◽

Hongqiao Hu ◽

Jianjun Liu ◽

Lei Qiao

Keyword(s):

Deep Learning ◽

Learning Models ◽

Polar Cap ◽

Cross Polar Cap Potential

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Deep learning systems detect dysplasia with human-like accuracy using histopathology and probe-based confocal laser endomicroscopy

Scientific Reports ◽

10.1038/s41598-021-84510-4 ◽

2021 ◽

Vol 11 (1) ◽

Author(s):

Shan Guleria ◽

Tilak U. Shah ◽

J. Vincent Pulido ◽

Matthew Fasullo ◽

Lubaina Ehsan ◽

...

Keyword(s):

Deep Learning ◽

Diagnostic Accuracy ◽

High Sensitivity ◽

Confocal Laser Endomicroscopy ◽

Confocal Laser ◽

Learning Approaches ◽

Learning Models ◽

Whole Slide Image ◽

Slide Image ◽

Level Model

AbstractProbe-based confocal laser endomicroscopy (pCLE) allows for real-time diagnosis of dysplasia and cancer in Barrett’s esophagus (BE) but is limited by low sensitivity. Even the gold standard of histopathology is hindered by poor agreement between pathologists. We deployed deep-learning-based image and video analysis in order to improve diagnostic accuracy of pCLE videos and biopsy images. Blinded experts categorized biopsies and pCLE videos as squamous, non-dysplastic BE, or dysplasia/cancer, and deep learning models were trained to classify the data into these three categories. Biopsy classification was conducted using two distinct approaches—a patch-level model and a whole-slide-image-level model. Gradient-weighted class activation maps (Grad-CAMs) were extracted from pCLE and biopsy models in order to determine tissue structures deemed relevant by the models. 1970 pCLE videos, 897,931 biopsy patches, and 387 whole-slide images were used to train, test, and validate the models. In pCLE analysis, models achieved a high sensitivity for dysplasia (71%) and an overall accuracy of 90% for all classes. For biopsies at the patch level, the model achieved a sensitivity of 72% for dysplasia and an overall accuracy of 90%. The whole-slide-image-level model achieved a sensitivity of 90% for dysplasia and 94% overall accuracy. Grad-CAMs for all models showed activation in medically relevant tissue regions. Our deep learning models achieved high diagnostic accuracy for both pCLE-based and histopathologic diagnosis of esophageal dysplasia and its precursors, similar to human accuracy in prior studies. These machine learning approaches may improve accuracy and efficiency of current screening protocols.

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