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While deep learning algorithms demonstrate a great potential in scientific computing, its application to multi-scale problems remains to be a big challenge. This is manifested by the "frequency principle" that neural networks tend to learn…

In this paper, an innovative Physical Model-driven Neural Network (PMNN) method is proposed to solve time-fractional differential equations. It establishes a temporal iteration scheme based on physical model-driven neural networks which…

Accurate ab-initio prediction of electronic energies is very expensive for macromolecules by explicitly solving post-Hartree-Fock equations. We here exploit the physically justified local correlation feature in compact basis of small…

Recent years have seen deep neural networks (DNNs) becoming wider and deeper to achieve better performance in many applications of AI. Such DNNs however require huge amounts of memory to store weights and intermediate results (e.g.,…

In today's information age, advanced fiber optic transmission technology is of paramount importance. Multimode fibers (MMFs) using space-division multiplexing (SDM) are promising for improved transmission capacity, connection flexibility,…

In this paper, a machine learning-based simulation framework of general-purpose multibody dynamics is introduced. The aim of the framework is to generate a well-trained meta-model of multibody dynamics (MBD) systems. To this end, deep…

Quantization is widely employed in both cloud and edge systems to reduce the memory occupation, latency, and energy consumption of deep neural networks. In particular, mixed-precision quantization, i.e., the use of different bit-widths for…

Advanced tensor decomposition, such as Tensor train (TT) and Tensor ring (TR), has been widely studied for deep neural network (DNN) model compression, especially for recurrent neural networks (RNNs). However, compressing convolutional…

Nowadays, we mainly use various convolution neural network (CNN) structures to extract features from radio data or spectrogram in AMR. Based on expert experience and spectrograms, they not only increase the difficulty of preprocessing, but…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…

We propose a distributed approach to train deep neural networks (DNNs), which has guaranteed convergence theoretically and great scalability empirically: close to 6 times faster on instance of ImageNet data set when run with 6 machines. The…

Over this past decade, we combined the idea of stochastic resolution of identity with a variety of electronic structure methods. In our stochastic Kohn-Sham DFT method, the density is an average over multiple stochastic samples, with…

This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…

Batch-splitting (data-parallelism) is the dominant distributed Deep Neural Network (DNN) training strategy, due to its universal applicability and its amenability to Single-Program-Multiple-Data (SPMD) programming. However, batch-splitting…

Recently, an extensive amount of research has been focused on compressing and accelerating Deep Neural Networks (DNN). So far, high compression rate algorithms require part of the training dataset for a low precision calibration, or a…

In this paper, deep neural network (DNN) is utilized to improve the belief propagation (BP) detection for massive multiple-input multiple-output (MIMO) systems. A neural network architecture suitable for detection task is firstly introduced…

Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to…

The increasing usage of Artificial Intelligence (AI) models, especially Deep Neural Networks (DNNs), is increasing the power consumption during training and inference, posing environmental concerns and driving the need for more…

Nowadays this is very popular to use deep architectures in machine learning. Deep Belief Networks (DBNs) are deep architectures that use stack of Restricted Boltzmann Machines (RBM) to create a powerful generative model using training data.…