scholarly journals A general optimization protocol for molecular property prediction using a deep learning network

2021 ◽  
Author(s):  
Jen-Hao Chen ◽  
Yufeng Jane Tseng
Keyword(s):  
Deep Learning ◽  
Performance Optimization ◽  
Water Solubility ◽  
General Procedure ◽  
Model Performance ◽  
Optimization Methods ◽  
Bayesian Optimization ◽  
Batch Size ◽  
Molecular Property ◽  
Molecular Feature

Abstract The key to generating the best deep learning model for predicting molecular property is to test and apply various optimization methods. While individual optimization methods from different past works outside the pharmaceutical domain each succeeded in improving the model performance, better improvement may be achieved when specific combinations of these methods and practices are applied. In this work, three high-performance optimization methods in the literature that have been shown to dramatically improve model performance from other fields are used and discussed, eventually resulting in a general procedure for generating optimized CNN models on different properties of molecules. The three techniques are the dynamic batch size strategy for different enumeration ratios of the SMILES representation of compounds, Bayesian optimization for selecting the hyperparameters of a model and feature learning using chemical features obtained by a feedforward neural network, which are concatenated with the learned molecular feature vector. A total of seven different molecular properties (water solubility, lipophilicity, hydration energy, electronic properties, blood–brain barrier permeability and inhibition) are used. We demonstrate how each of the three techniques can affect the model and how the best model can generally benefit from using Bayesian optimization combined with dynamic batch size tuning.

A REVIEW OF OPTIMIZATION METHODS IN DEEP LEARNING

2018 ◽  
Vol 6 (4) ◽  
pp. 440-447
Author(s):  
Amita Khatana ◽  
◽  
◽  
◽  
V.K Narang ◽  
...  
Keyword(s):  
Deep Learning ◽  
Optimization Methods

ON COMPARATIVE ANALYSIS OF PERFORMANCE OPTIMIZATION METHODS OF MULTI-PUMP UNITS

2020 ◽  
pp. 23-28
Author(s):  
A.I. Glushchenko ◽  
M.Yu. Serov
Keyword(s):  
Energy Efficiency ◽  
Control System ◽  
Comparative Analysis ◽  
Performance Optimization ◽  
Optimization Methods ◽  
Online Optimization ◽  
New Approach ◽  
Advantages And Disadvantages ◽  
Analysis Of Performance

В статье рассматривается вопрос совершенствования системы управления параллельно-работающими насосными агрегатами с целью повышения энергоэффективности их работы. Проведено сравнение и выявление недостатков существующих методов решения рассматриваемой проблемы. Предложена идея нового подхода на базе онлайн оптимизации. The problem under consideration is improvement of the energy efficiency of a control system of parallel-running pump units. Known methods used to solve this problem are considered. Their advantages and disadvantages are shown. Finally, the idea of a new approach, which is based on online optimization, is proposed.

scholarly journals Effectiveness of transfer learning for enhancing tumor classification with a convolutional neural network on frozen sections

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Young-Gon Kim ◽  
Sungchul Kim ◽  
Cristina Eunbee Cho ◽  
In Hye Song ◽  
Hee Jin Lee ◽  
...  
Keyword(s):  
Neural Network ◽  
Deep Learning ◽  
Convolutional Neural Network ◽  
Transfer Learning ◽  
Frozen Section ◽  
Medical Center ◽  
External Validation ◽  
Model Performance ◽  
Classification Model ◽  
Training Dataset

AbstractFast and accurate confirmation of metastasis on the frozen tissue section of intraoperative sentinel lymph node biopsy is an essential tool for critical surgical decisions. However, accurate diagnosis by pathologists is difficult within the time limitations. Training a robust and accurate deep learning model is also difficult owing to the limited number of frozen datasets with high quality labels. To overcome these issues, we validated the effectiveness of transfer learning from CAMELYON16 to improve performance of the convolutional neural network (CNN)-based classification model on our frozen dataset (N = 297) from Asan Medical Center (AMC). Among the 297 whole slide images (WSIs), 157 and 40 WSIs were used to train deep learning models with different dataset ratios at 2, 4, 8, 20, 40, and 100%. The remaining, i.e., 100 WSIs, were used to validate model performance in terms of patch- and slide-level classification. An additional 228 WSIs from Seoul National University Bundang Hospital (SNUBH) were used as an external validation. Three initial weights, i.e., scratch-based (random initialization), ImageNet-based, and CAMELYON16-based models were used to validate their effectiveness in external validation. In the patch-level classification results on the AMC dataset, CAMELYON16-based models trained with a small dataset (up to 40%, i.e., 62 WSIs) showed a significantly higher area under the curve (AUC) of 0.929 than those of the scratch- and ImageNet-based models at 0.897 and 0.919, respectively, while CAMELYON16-based and ImageNet-based models trained with 100% of the training dataset showed comparable AUCs at 0.944 and 0.943, respectively. For the external validation, CAMELYON16-based models showed higher AUCs than those of the scratch- and ImageNet-based models. Model performance for slide feasibility of the transfer learning to enhance model performance was validated in the case of frozen section datasets with limited numbers.

scholarly journals Real UAV-Bird Image Classification Using CNN with a Synthetic Dataset

2021 ◽  
Vol 11 (9) ◽  
pp. 3863
Author(s):  
Ali Emre Öztürk ◽  
Ergun Erçelebi
Keyword(s):  
Deep Learning ◽  
Image Classification ◽  
Synthetic Data ◽  
Real Data ◽  
Corner Detection ◽  
Batch Size ◽  
Test Accuracy ◽  
Classification Problems ◽  
Auc Value ◽  
Classification Test

A large amount of training image data is required for solving image classification problems using deep learning (DL) networks. In this study, we aimed to train DL networks with synthetic images generated by using a game engine and determine the effects of the networks on performance when solving real-image classification problems. The study presents the results of using corner detection and nearest three-point selection (CDNTS) layers to classify bird and rotary-wing unmanned aerial vehicle (RW-UAV) images, provides a comprehensive comparison of two different experimental setups, and emphasizes the significant improvements in the performance in deep learning-based networks due to the inclusion of a CDNTS layer. Experiment 1 corresponds to training the commonly used deep learning-based networks with synthetic data and an image classification test on real data. Experiment 2 corresponds to training the CDNTS layer and commonly used deep learning-based networks with synthetic data and an image classification test on real data. In experiment 1, the best area under the curve (AUC) value for the image classification test accuracy was measured as 72%. In experiment 2, using the CDNTS layer, the AUC value for the image classification test accuracy was measured as 88.9%. A total of 432 different combinations of trainings were investigated in the experimental setups. The experiments were trained with various DL networks using four different optimizers by considering all combinations of batch size, learning rate, and dropout hyperparameters. The test accuracy AUC values for networks in experiment 1 ranged from 55% to 74%, whereas the test accuracy AUC values in experiment 2 networks with a CDNTS layer ranged from 76% to 89.9%. It was observed that the CDNTS layer has considerable effects on the image classification accuracy performance of deep learning-based networks. AUC, F-score, and test accuracy measures were used to validate the success of the networks.

scholarly journals Quality control stress test for deep learning-based diagnostic model in digital pathology

2021 ◽  
Author(s):  
Birgid Schömig-Markiefka ◽  
Alexey Pryalukhin ◽  
Wolfgang Hulla ◽  
Andrey Bychkov ◽  
Junya Fukuoka ◽  
...  
Keyword(s):  
Deep Learning ◽  
Cancer Detection ◽  
Stress Testing ◽  
Computational Analysis ◽  
Stress Test ◽  
Digital Pathology ◽  
Model Performance ◽  
Diagnostic Model ◽  
Model Accuracy ◽  
Diagnostic Models

AbstractDigital pathology provides a possibility for computational analysis of histological slides and automatization of routine pathological tasks. Histological slides are very heterogeneous concerning staining, sections’ thickness, and artifacts arising during tissue processing, cutting, staining, and digitization. In this study, we digitally reproduce major types of artifacts. Using six datasets from four different institutions digitized by different scanner systems, we systematically explore artifacts’ influence on the accuracy of the pre-trained, validated, deep learning-based model for prostate cancer detection in histological slides. We provide evidence that any histological artifact dependent on severity can lead to a substantial loss in model performance. Strategies for the prevention of diagnostic model accuracy losses in the context of artifacts are warranted. Stress-testing of diagnostic models using synthetically generated artifacts might be an essential step during clinical validation of deep learning-based algorithms.

scholarly journals A deep-learning method using computed tomography scout images for estimating patient body weight

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Shota Ichikawa ◽  
Misaki Hamada ◽  
Hiroyuki Sugimori
Keyword(s):  
Computed Tomography ◽  
Body Weight ◽  
Deep Learning ◽  
Contrast Medium ◽  
Model Performance ◽  
Ct Scanning ◽  
Drug Dosing ◽  
Body Weights ◽  
Dose Management ◽  
Medium Dose

AbstractBody weight is an indispensable parameter for determination of contrast medium dose, appropriate drug dosing, or management of radiation dose. However, we cannot always determine the accurate patient body weight at the time of computed tomography (CT) scanning, especially in emergency care. Time-efficient methods to estimate body weight with high accuracy before diagnostic CT scans currently do not exist. In this study, on the basis of 1831 chest and 519 abdominal CT scout images with the corresponding body weights, we developed and evaluated deep-learning models capable of automatically predicting body weight from CT scout images. In the model performance assessment, there were strong correlations between the actual and predicted body weights in both chest (ρ = 0.947, p < 0.001) and abdominal datasets (ρ = 0.869, p < 0.001). The mean absolute errors were 2.75 kg and 4.77 kg for the chest and abdominal datasets, respectively. Our proposed method with deep learning is useful for estimating body weights from CT scout images with clinically acceptable accuracy and potentially could be useful for determining the contrast medium dose and CT dose management in adult patients with unknown body weight.

scholarly journals Deep Learning Can Differentiate IDH-Mutant from IDH-Wild GBM

2021 ◽  
Vol 11 (4) ◽  
pp. 290
Author(s):  
Luca Pasquini ◽  
Antonio Napolitano ◽  
Emanuela Tagliente ◽  
Francesco Dellepiane ◽  
Martina Lucignani ◽  
...  
Keyword(s):  
Deep Learning ◽  
Hypoxia Inducible Factor ◽  
Model Performance ◽  
High Grade Glioma ◽  
Learning Model ◽  
Dense Layer ◽  
Idh Mutation ◽  
Diagnostic Challenge ◽  
Who Grade ◽  
Deep Learning Model

Isocitrate dehydrogenase (IDH) mutant and wildtype glioblastoma multiforme (GBM) often show overlapping features on magnetic resonance imaging (MRI), representing a diagnostic challenge. Deep learning showed promising results for IDH identification in mixed low/high grade glioma populations; however, a GBM-specific model is still lacking in the literature. Our aim was to develop a GBM-tailored deep-learning model for IDH prediction by applying convoluted neural networks (CNN) on multiparametric MRI. We selected 100 adult patients with pathologically demonstrated WHO grade IV gliomas and IDH testing. MRI sequences included: MPRAGE, T1, T2, FLAIR, rCBV and ADC. The model consisted of a 4-block 2D CNN, applied to each MRI sequence. Probability of IDH mutation was obtained from the last dense layer of a softmax activation function. Model performance was evaluated in the test cohort considering categorical cross-entropy loss (CCEL) and accuracy. Calculated performance was: rCBV (accuracy 83%, CCEL 0.64), T1 (accuracy 77%, CCEL 1.4), FLAIR (accuracy 77%, CCEL 1.98), T2 (accuracy 67%, CCEL 2.41), MPRAGE (accuracy 66%, CCEL 2.55). Lower performance was achieved on ADC maps. We present a GBM-specific deep-learning model for IDH mutation prediction, with a maximal accuracy of 83% on rCBV maps. Highest predictivity achieved on perfusion images possibly reflects the known link between IDH and neoangiogenesis through the hypoxia inducible factor.

scholarly journals Deep Learning Versus Logistic Regression to Predict Opioid Dose Reduction After Spinal Cord Stimulation

Neurosurgery ◽  
2020 ◽  
Vol 67 (Supplement_1) ◽  
Author(s):  
Syed M Adil ◽  
Lefko T Charalambous ◽  
Kelly R Murphy ◽  
Shervin Rahimpour ◽  
Stephen C Harward ◽  
...  
Keyword(s):  
Neural Network ◽  
Spinal Cord ◽  
Deep Learning ◽  
Dose Reduction ◽  
Spinal Cord Stimulation ◽  
Network Architecture ◽  
Characteristic Curve ◽  
Model Performance ◽  
Health Crisis ◽  
Opioid Dose

Abstract INTRODUCTION Opioid misuse persists as a public health crisis affecting approximately one in four Americans.1 Spinal cord stimulation (SCS) is a neuromodulation strategy to treat chronic pain, with one goal being decreased opioid consumption. Accurate prognostication about SCS success is key in optimizing surgical decision making for both physicians and patients. Deep learning, using neural network models such as the multilayer perceptron (MLP), enables accurate prediction of non-linear patterns and has widespread applications in healthcare. METHODS The IBM MarketScan® (IBM) database was queried for all patients ≥ 18 years old undergoing SCS from January 2010 to December 2015. Patients were categorized into opioid dose groups as follows: No Use, ≤ 20 morphine milligram equivalents (MME), 20–50 MME, 50–90 MME, and &gt;90 MME. We defined “opiate weaning” as moving into a lower opioid dose group (or remaining in the No Use group) during the 12 months following permanent SCS implantation. After pre-processing, there were 62 predictors spanning demographics, comorbidities, and pain medication history. We compared an MLP with four hidden layers to the LR model with L1 regularization. Model performance was assessed using area under the receiver operating characteristic curve (AUC) with 5-fold nested cross-validation. RESULTS Ultimately, 6,124 patients were included, of which 77% had used opioids for &gt;90 days within the 1-year pre-SCS and 72% had used &gt;5 types of medications during the 90 days prior to SCS. The mean age was 56 ± 13 years old. Collectively, 2,037 (33%) patients experienced opiate weaning. The AUC was 0.74 for the MLP and 0.73 for the LR model. CONCLUSION To our knowledge, we present the first use of deep learning to predict opioid weaning after SCS. Model performance was slightly better than regularized LR. Future efforts should focus on optimization of neural network architecture and hyperparameters to further improve model performance. Models should also be calibrated and externally validated on an independent dataset. Ultimately, such tools may assist both physicians and patients in predicting opioid dose reduction after SCS.

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