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Kohn-Sham density functional theory (KS-DFT) has found widespread application in accurate electronic structure calculations. However, it can be computationally demanding especially for large-scale simulations, motivating recent efforts…
Deep Learning is considered to be a quite young in the area of machine learning research, found its effectiveness in dealing complex yet high dimensional dataset that includes but limited to images, text and speech etc. with multiple levels…
Deep convolutional neural networks (CNNs) are the backbone of state-of-art semantic image segmentation systems. Recent work has shown that complementing CNNs with fully-connected conditional random fields (CRFs) can significantly enhance…
Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…
Image segmentation is considered to be one of the critical tasks in hyperspectral remote sensing image processing. Recently, convolutional neural network (CNN) has established itself as a powerful model in segmentation and classification by…
There is an increasing interest in applying deep learning to 3D mesh segmentation. We observe that 1) existing feature-based techniques are often slow or sensitive to feature resizing, 2) there are minimal comparative studies and 3)…
In this work, we explore the intersection of sparse coding theory and deep learning to enhance our understanding of feature extraction capabilities in advanced neural network architectures. We begin by introducing a novel class of Deep…
Deep Convolutional Neural Networks (CNNs) have been widely used in various domains due to their impressive capabilities. These models are typically composed of a large number of 2D convolutional (Conv2D) layers with numerous trainable…
Machine learning has the potential to revolutionize the field of molecular simulation through the development of efficient and accurate models of interatomic interactions. In particular, neural network models can describe interactions at…
Convolutional neural networks (CNN) have led to many state-of-the-art results spanning through various fields. However, a clear and profound theoretical understanding of the forward pass, the core algorithm of CNN, is still lacking. In…
We introduce a new method, called CNNAS (convolutional neural networks for atomistic systems), for calculating the total energy of atomic systems which rivals the computational cost of empirical potentials while maintaining the accuracy of…
Deep Convolutional Neural Networks (CNNs), such as Dense Convolutional Networks (DenseNet), have achieved great success for image representation by discovering deep hierarchical information. However, most existing networks simply stacks the…
With the increasing popularity of deep learning, Convolutional Neural Networks (CNNs) have been widely applied in various domains, such as image classification and object detection, and achieve stunning success in terms of their high…
Convolutional neural networks (CNN) have recently achieved remarkable successes in various image classification and understanding tasks. The deep features obtained at the top fully-connected layer of the CNN (FC-features) exhibit rich…
Convolutional Neural Networks have provided state-of-the-art results in several computer vision problems. However, due to a large number of parameters in CNNs, they require a large number of training samples which is a limiting factor for…
Nowadays, deep learning can be employed to a wide ranges of fields including medicine, engineering, etc. In deep learning, Convolutional Neural Network (CNN) is extensively used in the pattern and sequence recognition, video analysis,…
Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under…
Our proposed deeply-supervised nets (DSN) method simultaneously minimizes classification error while making the learning process of hidden layers direct and transparent. We make an attempt to boost the classification performance by studying…
Deep neural networks (DNNs) have been used to successfully predict molecular properties calculated based on the Kohn--Sham density functional theory (KS-DFT). Although this prediction is fast and accurate, we believe that a DNN model for…
Machine learning models for 3D molecular property prediction typically rely on atom-based representations, which may overlook subtle physical information. Electron density maps -- the direct output of X-ray crystallography and cryo-electron…