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Machine learning opens new avenues for modelling correlated materials. Quantum embedding approaches, such as the dynamical mean-field theory (DMFT), provide corrections to first-principles calculations for strongly correlated materials,…

Deep neural networks (DNNs) are becoming increasingly deeper, wider, and non-linear due to the growing demands on prediction accuracy and analysis quality. When training a DNN model, the intermediate activation data must be saved in the…

This paper aims at rapid deployment of the state-of-the-art deep neural networks (DNNs) to energy efficient accelerators without time-consuming fine tuning or the availability of the full datasets. Converting DNNs in full precision to…

Machine learning has long been considered as a black box for predicting combustion chemical kinetics due to the extremely large number of parameters and the lack of evaluation standards and reproducibility. The current work aims to…

Deep neural networks (DNNs) often rely on massive labelled data for training, which is inaccessible in many applications. Data augmentation (DA) tackles data scarcity by creating new labelled data from available ones. Different DA methods…

Deep neural networks (DNNs) have provided brilliant performance across various tasks. However, this success often comes at the cost of unnecessarily large model sizes, high computational demands, and substantial memory footprints.…

Density Functional Theory (DFT) accurately predicts the quantum chemical properties of molecules, but scales as $O(N_{\text{electrons}}^3)$. Sch\"utt et al. (2019) successfully approximate DFT 1000x faster with Neural Networks (NN).…

Binarized Neural Network (BNN) removes bitwidth redundancy in classical CNN by using a single bit (-1/+1) for network parameters and intermediate representations, which has greatly reduced the off-chip data transfer and storage overhead.…

Based on recent advancements in using machine learning for classical density functional theory for systems with one-dimensional, planar inhomogeneities, we propose a machine learning model for application in two dimensions (2D) akin to…

Model compression has emerged as an important area of research for deploying deep learning models on Internet-of-Things (IoT). However, for extremely memory-constrained scenarios, even the compressed models cannot fit within the memory of a…

As deep neural networks (DNNs) grow in complexity and size, the resultant increase in communication overhead during distributed training has become a significant bottleneck, challenging the scalability of distributed training systems.…

The computation and storage requirements for Deep Neural Networks (DNNs) are usually high. This issue limits their deployability on ubiquitous computing devices such as smart phones, wearables and autonomous drones. In this paper, we…

The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations. In this work, we present a machine…

In this paper we develop a non-diffusive neural network (NDNN) algorithm for accurately solving weak solutions to hyperbolic conservation laws. The principle is to construct these weak solutions by computing smooth local solutions in…

In this paper, we advance a recently-proposed uncertainty decoding scheme for DNN-HMM (deep neural network - hidden Markov model) hybrid systems. This numerical sampling concept averages DNN outputs produced by a finite set of feature…

Datasets with significant proportions of noisy (incorrect) class labels present challenges for training accurate Deep Neural Networks (DNNs). We propose a new perspective for understanding DNN generalization for such datasets, by…

Accurate detection and segmentation of brain tumors in magnetic resonance imaging (MRI) are critical for effective diagnosis and treatment planning. Despite advances in convolutional neural networks (CNNs) such as U-Net, existing models…

Binary Neural Networks (BNNs) significantly reduce computational complexity and memory usage in machine and deep learning by representing weights and activations with just one bit. However, most existing training algorithms for BNNs rely on…

Diffusion models have shown remarkable performance on many generative tasks. Despite recent success, most diffusion models are restricted in that they only allow linear transformation of the data distribution. In contrast, broader family of…

This paper presents the concept of "model-based neural network"(MNN), which is inspired by the classic artificial neural network (ANN) but for different usages. Instead of being used as a data-driven classifier, a MNN serves as a modeling…