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We extend our recently proposed Deep Learning-aided many-body dispersion (DNN-MBD) model to quadrupole polarizability (Q) terms using a generalized Random Phase Approximation (RPA) formalism, thus enabling the inclusion of van der Waals…

Accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most…

We combine density-functional tight-binding (DFTB) with deep tensor neural networks (DTNN) to maximize the strengths of both approaches in predicting structural, energetic, and vibrational molecular properties. The DTNN is used to learn a…

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,…

Optical Diffraction Neural Networks (DNNs), a subset of Optical Neural Networks (ONNs), show promise in mirroring the prowess of electronic networks. This study introduces the Hybrid Diffraction Neural Network (HDNN), a novel architecture…

The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…

We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.…

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…

Training deep neural networks (DNNs) on edge devices has attracted increasing attention due to its potential to address challenges related to domain adaptation and privacy preservation. However, DNNs typically rely on large datasets for…

Modern deep neural networks (DNNs) are extremely powerful; however, this comes at the price of increased depth and having more parameters per layer, making their training and inference more computationally challenging. In an attempt to…

Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…

A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…

A deep neural network (DNN) has been developed to generate the distributions of nuclear charge density, utilizing the training data from the relativistic density functional theory and incorporating available experimental charge radii of…

In the upcoming years, artificial intelligence (AI) is going to transform the practice of medicine in most of its specialties. Deep learning can help achieve better and earlier problem detection, while reducing errors on diagnosis. By…

Weight pruning of deep neural networks (DNNs) has been proposed to satisfy the limited storage and computing capability of mobile edge devices. However, previous pruning methods mainly focus on reducing the model size and/or improving…

We present any-precision deep neural networks (DNNs), which are trained with a new method that allows the learned DNNs to be flexible in numerical precision during inference. The same model in runtime can be flexibly and directly set to…

Large Deep Neural Networks (DNNs) are the backbone of today's artificial intelligence due to their ability to make accurate predictions when being trained on huge datasets. With advancing technologies, such as the Internet of Things,…

Weightless Neural Networks (WNNs) are a class of machine learning model which use table lookups to perform inference. This is in contrast with Deep Neural Networks (DNNs), which use multiply-accumulate operations. State-of-the-art WNN…

In this paper, a 3D patch-based fully dense and fully convolutional network (FD-FCN) is proposed for fast and accurate segmentation of subcortical structures in T1-weighted magnetic resonance images. Developed from the seminal FCN with an…

The ground state electron density -- obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations -- contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the…