Related papers: Extensive deep neural networks for transferring sm…

The customizable nature of deep learning models have allowed them to be successful predictors in various disciplines. These models are often trained with respect to thousands or millions of instances for complicated problems, but the…

Deep neural networks (DNNs) are powerful tools for compressing and distilling information. Their scale and complexity, often involving billions of inter-dependent parameters, render direct microscopic analysis difficult. Under such…

Graph neural networks (GNNs) are widely used for modelling graph-structured data in numerous applications. However, with their inherently finite aggregation layers, existing GNN models may not be able to effectively capture long-range…

The success of deep neural networks (DNNs) is attributable to three factors: increased compute capacity, more complex models, and more data. These factors, however, are not always present, especially for edge applications such as autonomous…

Traditional textile factories consume substantial energy, making energy-efficient production optimization crucial for sustainability and cost reduction. Meanwhile, deep neural networks (DNNs), which are effective for factory output…

A deep neural network (DNN) model consisting of two hidden layers was proposed for predicting the immediate environments of specific atoms based on X-ray absorption near-edge spectra (XANES). The output layer of the DNN can be adjusted to…

This work maps deep neural networks to classical Ising spin models, allowing them to be described using statistical thermodynamics. The density of states shows that structures emerge in the weights after they have been trained --…

Deep learning has delivered its powerfulness in many application domains, especially in image and speech recognition. As the backbone of deep learning, deep neural networks (DNNs) consist of multiple layers of various types with hundreds to…

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…

Graph neural networks (GNNs) have shown promise in learning the ground-state electronic properties of materials, subverting ab initio density functional theory (DFT) calculations when the underlying lattices can be represented as small…

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…

Deep neural networks (DNNs) have recently achieved impressive success across a wide range of real-world vision and language processing tasks, spanning from image classification to many other downstream vision tasks, such as object…

Deep networks are now able to achieve human-level performance on a broad spectrum of recognition tasks. Independently, neuromorphic computing has now demonstrated unprecedented energy-efficiency through a new chip architecture based on…

The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this work, we develop a transfer learning framework tailored for…

In this project, we present a deep neural network (DNN)-based biophysics model that uses multi-scale and uniform topological and electrostatic features to predict protein properties, such as Coulomb energies or solvation energies. The…

The presence of point defects such as vacancies plays an important role in material design. Here, we demonstrate that a graph neural network (GNN) model trained only on perfect materials can also be used to predict vacancy formation…

Ensembles of Deep Neural Networks (DNNs) have achieved qualitative predictions but they are computing and memory intensive. Therefore, the demand is growing to make them answer a heavy workload of requests with available computational…

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.…

Deep neural networks ( DNNs ) are becoming a key enabling technology for many application domains. However, on-device inference on battery-powered, resource-constrained embedding systems is often infeasible due to prohibitively long…

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…