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Register a new userPredicting the Mechanical Properties of Biopolymer Gels Using Neural Networks Trained on Discrete Fiber Network Data
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Biopolymer gels, such as those made out of fibrin or collagen, are widely used in tissue engineering applications and biomedical research. Moreover, fibrin naturally assembles into gels in vivo during wound healing and thrombus formation. Macroscale biopolymer gel mechanics are dictated by the microscale fiber network. Hence, accurate description of biopolymer gels can be achieved using representative volume elements (RVE) that explicitly model the discrete fiber networks of the microscale. These RVE models, however, cannot be efficiently used to model the macroscale due to the challenges and computational demands of multiscale coupling. Here, we propose the use of an artificial, fully connected neural network (FCNN) to efficiently capture the behavior of the RVE models. The FCNN was trained on 1100 fiber networks subjected to 121 biaxial deformations. The stress data from the RVE, together with the total energy and the condition of incompressibility of the surrounding matrix, were used to determine the derivatives of an unknown strain energy function with respect to the deformation invariants. During training, the loss function was modified to ensure convexity of the strain energy function and symmetry of its Hessian. A general FCNN model was coded into a user material subroutine (UMAT) in the software Abaqus. In this work, the FCNN trained on the discrete fiber network data was used in finite element simulations of fibrin gels using our UMAT. We anticipate that this work will enable further integration of machine learning tools with computational mechanics. It will also improve computational modeling of biological materials characterized by a multiscale structure.
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Evaluating the mechanical response of fiber-reinforced composites can be extremely time consuming and expensive. Machine learning (ML) techniques offer a means for faster predictions via models trained on existing input-output pairs and have exhibited success in composite research. This paper explores a fully convolutional neural network modified from StressNet, which was originally for lin-ear elastic materials and extended here for a non-linear finite element (FE) simulation to predict the stress field in 2D slices of segmented tomography images of a fiber-reinforced polymer specimen. The network was trained and evaluated on data generated from the FE simulations of the exact microstructure. The testing results show that the trained network accurately captures the characteristics of the stress distribution, especially on fibers, solely from the segmented microstructure images. The trained model can make predictions within seconds in a single forward pass on an ordinary laptop, given the input microstructure, compared to 92.5 hours to run the full FE simulation on a high-performance computing cluster. These results show promise in using ML techniques to conduct fast structural analysis for fiber-reinforced composites and suggest a corollary that the trained model can be used to identify the location of potential damage sites in fiber-reinforced polymers.
Purpose: This study investigates whether a machine-learning-based system can predict the rate of cognitive decline in mildly cognitively impaired patients by processing only the clinical and imaging data collected at the initial visit. Approach: We built a predictive model based on a supervised hybrid neural network utilizing a 3-Dimensional Convolutional Neural Network to perform volume analysis of Magnetic Resonance Imaging and integration of non-imaging clinical data at the fully connected layer of the architecture. The experiments are conducted on the Alzheimers Disease Neuroimaging Initiative dataset. Results: Experimental results confirm that there is a correlation between cognitive decline and the data obtained at the first visit. The system achieved an area under the receiver operator curve (AUC) of 0.70 for cognitive decline class prediction. Conclusion: To our knowledge, this is the first study that predicts slowly deteriorating/stable or rapidly deteriorating classes by processing routinely collected baseline clinical and demographic data (Baseline MRI, Baseline MMSE, Scalar Volumetric data, Age, Gender, Education, Ethnicity, and Race). The training data is built based on MMSE-rate values. Unlike the studies in the literature that focus on predicting Mild Cognitive Impairment-to-Alzheimer`s disease conversion and disease classification, we approach the problem as an early prediction of cognitive decline rate in MCI patients.
Data augmentation refers to a group of techniques whose goal is to battle limited amount of available data to improve model generalization and push sample distribution toward the true distribution. While different augmentation strategies and their combinations have been investigated for various computer vision tasks in the context of deep learning, a specific work in the domain of medical imaging is rare and to the best of our knowledge, there has been no dedicated work on exploring the effects of various augmentation methods on the performance of deep learning models in prostate cancer detection. In this work, we have statically applied five most frequently used augmentation techniques (random rotation, horizontal flip, vertical flip, random crop, and translation) to prostate Diffusion-weighted Magnetic Resonance Imaging training dataset of 217 patients separately and evaluated the effect of each method on the accuracy of prostate cancer detection. The augmentation algorithms were applied independently to each data channel and a shallow as well as a deep Convolutional Neural Network (CNN) were trained on the five augmented sets separately. We used Area Under Receiver Operating Characteristic (ROC) curve (AUC) to evaluate the performance of the trained CNNs on a separate test set of 95 patients, using a validation set of 102 patients for finetuning. The shallow network outperformed the deep network with the best 2D slice-based AUC of 0.85 obtained by the rotation method.
Following recent X-ray diffraction experiments by Wong, Li, and Safinya on biopolymer gels, we apply Onsager excluded volume theory to a nematic mixture of rigid rods and strong ``$pi/2$ cross-linkers obtaining a long-ranged, highly anisotropic depletion attraction between the linkers. This attraction leads to breakdown of the percolation theory for this class of gels, to breakdown of Onsagers second-order virial method, and to formation of heterogeneities in the form of raft-like ribbons.
One key task in virtual screening is to accurately predict the binding affinity ($triangle$$G$) of protein-ligand complexes. Recently, deep learning (DL) has significantly increased the predicting accuracy of scoring functions due to the extraordinary ability of DL to extract useful features from raw data. Nevertheless, more efforts still need to be paid in many aspects, for the aim of increasing prediction accuracy and decreasing computational cost. In this study, we proposed a simple scoring function (called OnionNet-2) based on convolutional neural network to predict $triangle$$G$. The protein-ligand interactions are characterized by the number of contacts between protein residues and ligand atoms in multiple distance shells. Compared to published models, the efficacy of OnionNet-2 is demonstrated to be the best for two widely used datasets CASF-2016 and CASF-2013 benchmarks. The OnionNet-2 model was further verified by non-experimental decoy structures from docking program and the CSAR NRC-HiQ data set (a high-quality data set provided by CSAR), which showed great success. Thus, our study provides a simple but efficient scoring function for predicting protein-ligand binding free energy.
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