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Deep learning is an important method for molecular design and exhibits considerable ability to predict molecular properties, including physicochemical, bioactive, and ADME/T (absorption, distribution, metabolism, excretion, and toxicity)…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
This paper presents a deep learning-based framework for predicting the dynamic performance of suspension systems in multi-axle vehicles, emphasizing the integration of machine learning with traditional vehicle dynamics modeling. A…
Density functional theory (DFT) is routinely employed in material science and in quantum chemistry to simulate weakly correlated electronic systems. Recently, deep learning (DL) techniques have been adopted to develop promising functionals…
Deep Convolutional Neural Networks (DCNNs) are currently popular in human activity recognition applications. However, in the face of modern artificial intelligence sensor-based games, many research achievements cannot be practically applied…
Improving the predictive capability of molecular properties in ab initio simulations is essential for advanced material discovery. Despite recent progress making use of machine learning, utilizing deep neural networks to improve quantum…
We present a comparative Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB) study of geometries and electronic structures of arginine (Arg), arginine adsorbed on the anatase (101) surface of titania in several…
Partial Differential Equations (PDEs) are used to model a variety of dynamical systems in science and engineering. Recent advances in deep learning have enabled us to solve them in a higher dimension by addressing the curse of…
We introduce Neural Tensor Network States ($\nu$TNS), a variational many-body wave-function ansatz that integrates deep neural networks with tensor-network architectures. In the $\nu$TNS framework, a neural network serves as a disentangler…
The interaction within a hybrid system consisting of a spherical metal nanoparticle and a nearby organic dye molecule is formulated in a combined quantum-classical approach. Whereas the nanoparticle's polarization field is treated in…
We introduce a deep neural network (DNN) framework called the \textbf{r}eal-space \textbf{a}tomic \textbf{d}ecomposition \textbf{net}work (\textsc{radnet}), which is capable of making accurate polarization and static dielectric function…
This paper integrates deep neural networks (DNNs) into structural economic models to increase flexibility and capture rich heterogeneity while preserving interpretability. Economic structure and machine learning are complements in empirical…
High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe…
Deep neural networks (DNNs) have achieved outstanding performance in a wide range of applications, e.g., image classification, natural language processing, etc. Despite the good performance, the huge number of parameters in DNNs brings…
A tandem deep neural network approach is presented for the inverse design of reactively loaded metasurfaces with prescribed far-field radiation characteristics. The proposed approach integrates a deep neural network (DNN) with a…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…
A derivation of non-adiabatic coupling vectors for the density functional based tight binding method (DFTB) between ground and excited states is presented. The analytical result is valid both for semi-local and long-range corrected DFTB and…
Deep learning, as a highly efficient method for metasurface inverse design, commonly use simulation data to train deep neural networks (DNNs) that can map desired functionalities to proper metasurface designs. However, the assumptions and…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…