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Stochastic microstructure reconstruction has become an indispensable part of computational materials science, but ongoing developments are specific to particular material systems. In this paper, we address this generality problem by…
The convolutional neural network (CNN) is one of the most commonly used architectures for computer vision tasks. The key building block of a CNN is the convolutional kernel that aggregates information from the pixel neighborhood and shares…
The remarkable performance of deep Convolutional neural networks (CNNs) is generally attributed to their deeper and wider architectures, which can come with significant computational costs. Pruning neural networks has thus gained interest…
Convolutional neural network (CNN) is a class of artificial neural networks widely used in computer vision tasks. Most CNNs achieve excellent performance by stacking certain types of basic units. In addition to increasing the depth and…
In image classification task, feature extraction is always a big issue. Intra-class variability increases the difficulty in designing the extractors. Furthermore, hand-crafted feature extractor cannot simply adapt new situation. Recently,…
Convolutional neural networks (CNNs) have been successful in representing the fully-connected inferencing ability perceived to be seen in the human brain: they take full advantage of the hierarchy-style patterns commonly seen in complex…
Prediction of protein-ligand complexes for flexible proteins remains still a challenging problem in computational structural biology and drug design. Here we present two novel deep neural network approaches with significant improvement in…
Fine-grained image recognition is a challenging computer vision problem, due to the small inter-class variations caused by highly similar subordinate categories, and the large intra-class variations in poses, scales and rotations. In this…
Protein structure classification (PSC) uses supervised learning to predict a protein's CATH/SCOP(e) class from the protein's sequence or 3D structural feature(s). We already modeled 3D structures as (static) protein structure networks…
Convolutional Neural Networks (CNNs) have been proven to be extremely successful at solving computer vision tasks. State-of-the-art methods favor such deep network architectures for its accuracy performance, with the cost of having massive…
Understanding protein structure-function relationships is a key challenge in computational biology, with applications across the biotechnology and pharmaceutical industries. While it is known that protein structure directly impacts protein…
Convolutional Neural Networks (CNNs) have demonstrated their superiority in image classification, and evolutionary computation (EC) methods have recently been surging to automatically design the architectures of CNNs to save the tedious…
Deep convolutional neural networks (CNNs) have achieved breakthrough performance in many pattern recognition tasks such as image classification. However, the development of high-quality deep models typically relies on a substantial amount…
Pre-trained models have been successful in many protein engineering tasks. Most notably, sequence-based models have achieved state-of-the-art performance on protein fitness prediction while structure-based models have been used…
Deep learning has shown promising results on many machine learning tasks but DL models are often complex networks with large number of neurons and layers, and recently, complex layer structures known as building blocks. Finding the best…
This work attempts to interpret modern deep (convolutional) networks from the principles of rate reduction and (shift) invariant classification. We show that the basic iterative gradient ascent scheme for optimizing the rate reduction of…
A novel convolution neural network model, abbreviated NL-CNN is proposed, where nonlinear convolution is emulated in a cascade of convolution + nonlinearity layers. The code for its implementation and some trained models are made publicly…
The field of machine learning has taken a dramatic twist in recent times, with the rise of the Artificial Neural Network (ANN). These biologically inspired computational models are able to far exceed the performance of previous forms of…
Deep Learning (DL) algorithms hold great promise for applications in the field of computational biophysics. In fact, the vast amount of available molecular structures, as well as their notable complexity, constitutes an ideal context in…
We present a novel deep convolutional neural network (DCNN) system for fine-grained image classification, called a mixture of DCNNs (MixDCNN). The fine-grained image classification problem is characterised by large intra-class variations…