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Designing metamaterials for extreme mechanical behavior involves the optimal selection of design parameters. However, identifying these optimal parameters through topology optimization (TO) across a large parametric space requires extensive…

Many important physical systems can be described as the evolution of a Hamiltonian system, which has the important property of being conservative, that is, energy is conserved throughout the evolution. Physics Informed Neural Networks and…

Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…

The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…

We propose machine learning methods for solving fully nonlinear partial differential equations (PDEs) with convex Hamiltonian. Our algorithms are conducted in two steps. First the PDE is rewritten in its dual stochastic control…

Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…

This paper presents a deep learning-based de-homogenization method for structural compliance minimization. By using a convolutional neural network to parameterize the mapping from a set of lamination parameters on a coarse mesh to a…

In this paper, we present a new deep learning disruption prediction algorithm based on important findings from explorative data analysis which effectively allows knowledge transfer from existing devices to new ones, thereby predicting…

There has been a wave of interest in applying machine learning to study dynamical systems. We present a Hamiltonian neural network that solves the differential equations that govern dynamical systems. This is an equation-driven machine…

Density functional theory (DFT) is a cornerstone of computational chemistry and materials science, but its computational cost limits its use in large-scale and high-throughput applications. While machine learning has accelerated energy…

Efficient and accurate joint representation of a collection of images, that belong to the same class, is a major research challenge for practical image set classification. Existing methods either make prior assumptions about the data…

Deep learning (DL) inverse techniques have increased the speed of artificial electromagnetic material (AEM) design and improved the quality of resulting devices. Many DL inverse techniques have succeeded on a number of AEM design tasks, but…

Characterizing materials using electron micrographs is crucial in areas such as semiconductors and quantum materials. Traditional classification methods falter due to the intricatestructures of these micrographs. This study introduces an…

The discovery and optimization of high-energy materials (HEMs) are constrained by the prohibitive computational expense and prolonged development cycles inherent in conventional approaches. In this work, we develop a general neural network…

The exponential speedups promised by Hamiltonian simulation on a quantum computer depends crucially on structure in both the Hamiltonian $\hat{H}$, and the quantum circuit $\hat{U}$ that encodes its description. In the quest to better…

Hamiltonian Monte Carlo (HMC) is a powerful and accurate method to sample from the posterior distribution in Bayesian inference. However, HMC techniques are computationally demanding for Bayesian neural networks due to the high…

Heterogeneous catalysts possess complex surface and bulk structures, relatively poor intrinsic contrast, and often a sparse distribution of the catalytic nanoparticles (NPs), posing a significant challenge for image segmentation, including…

We explore the use of Physics Informed Neural Networks to analyse nonlinear Hamiltonian Dynamical Systems with a first integral of motion. In this work, we propose an architecture which combines existing Hamiltonian Neural Network…

Hamiltonian learning is an important procedure in quantum system identification, calibration, and successful operation of quantum computers. Through queries to the quantum system, this procedure seeks to obtain the parameters of a given…

The rapid growth of research in exploiting machine learning to predict chaotic systems has revived a recent interest in Hamiltonian Neural Networks (HNNs) with physical constraints defined by the Hamilton's equations of motion, which…