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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,…
Distributed systems can be found in various applications, e.g., in robotics or autonomous driving, to achieve higher flexibility and robustness. Thereby, data flow centric applications such as Deep Neural Network (DNN) inference benefit…
Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling investigation of the electronic properties of materials with…
Deep learning has been extensively employed as a powerful function approximator for modeling physics-based problems described by partial differential equations (PDEs). Despite their popularity, standard deep learning models often demand…
The notion of an Evolutional Deep Neural Network (EDNN) is introduced for the solution of partial differential equations (PDE). The parameters of the network are trained to represent the initial state of the system only, and are…
We introduce Effective Field Neural Networks (EFNNs), a new architecture based on continued functions -- mathematical tools used in renormalization to handle divergent perturbative series. Our key insight is that neural networks can…
We propose a simple, but efficient and accurate machine learning (ML) model for developing high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical…
We introduce a new method, called CNNAS (convolutional neural networks for atomistic systems), for calculating the total energy of atomic systems which rivals the computational cost of empirical potentials while maintaining the accuracy of…
Modern laboratory techniques like ultrafast laser excitation and shock compression can bring matter into highly nonequilibrium states with complex structural transformation, metallization and dissociation dynamics. To understand and model…
Deep artificial neural networks are powerful tools with many possible applications in nanophotonics. Here, we demonstrate how a deep neural network can be used as a fast, general purpose predictor of the full near-field and far-field…
The free energy of a system is central to many material models. Although free energy data is not generally found directly, its derivatives can be observed or calculated. In this work, we present an Integrable Deep Neural Network (IDNN) that…
We explore the potential of feed-forward deep neural networks (DNNs) for emulating cloud superparameterization in realistic geography, using offline fits to data from the Super Parameterized Community Atmospheric Model. To identify the…
The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…
Electricity load forecasting plays an important role in the energy planning such as generation and distribution. However, the nonlinearity and dynamic uncertainties in the smart grid environment are the main obstacles in forecasting…
We demonstrate the capability of a convolutional deep neural network in predicting the nearest-neighbor energy of the 4x4 Ising model. Using its success at this task, we motivate the study of the larger 8x8 Ising model, showing that the…
Inferring parameters of macro-kinetic growth models, typically represented by Ordinary Differential Equations (ODE), from the experimental data is a crucial step in bioprocess engineering. Conventionally, estimates of the parameters are…
Deep neural networks (DNNs) are reshaping the field of information processing. With their exponential growth challenging existing electronic hardware, optical neural networks (ONNs) are emerging to process DNN tasks in the optical domain…
Deep neural networks (DNN) are the state of the art on many engineering problems such as computer vision and audition. A key factor in the success of the DNN is scalability - bigger networks work better. However, the reason for this…
We demonstrate that a committee of deep neural networks is capable of predicting the ground-state and excited energies of more than 1800 atomic nuclei with an accuracy akin to the one achieved by state-of-the-art nuclear energy density…
In the last decade, special purpose computing systems, such as Neuromorphic computing, have become very popular in the field of computer vision and machine learning for classification tasks. In 2015, IBM's released the TrueNorth…