Related papers: Infusing Self-Consistency into Density Functional …
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
In this paper, we adopt conformal prediction, a distribution-free uncertainty quantification (UQ) framework, to obtain confidence prediction intervals with coverage guarantees for Deep Operator Network (DeepONet) regression. Initially, we…
Model quantization is a widely used technique to compress and accelerate deep neural network (DNN) inference. Emergent DNN hardware accelerators begin to support mixed precision (1-8 bits) to further improve the computation efficiency,…
Deep Neural Networks (DNNs) training can be difficult due to vanishing and exploding gradients during weight optimization through backpropagation. To address this problem, we propose a general class of Hamiltonian DNNs (H-DNNs) that stem…
Human Trajectory Forecasting (HTF) predicts future human movements from past trajectories and environmental context, with applications in Autonomous Driving, Smart Surveillance, and Human-Robot Interaction. While prior work has focused on…
New superheavy nuclei are often identified through their characteristic $\alpha$-decay energies, which requires accurate calculations of $Q_{\alpha}$ values. While many $Q_{\alpha}$ predictions are available, little is known about their…
Federated learning (FL) has been facilitating privacy-preserving deep learning in many walks of life such as medical image classification, network intrusion detection, and so forth. Whereas it necessitates a central parameter server for…
This paper investigates the problem of data-driven modeling of port-Hamiltonian systems while preserving their intrinsic Hamiltonian structure and stability properties. We propose a novel neural-network-based port-Hamiltonian modeling…
The H\"uckel Hamiltonian is an incredibly simple tight-binding model famed for its ability to capture qualitative physics phenomena arising from electron interactions in molecules and materials. Part of its simplicity arises from using only…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
In deep learning, dense layer connectivity has become a key design principle in deep neural networks (DNNs), enabling efficient information flow and strong performance across a range of applications. In this work, we model densely connected…
In recent years, deep learning for modeling physical phenomena which can be described by partial differential equations (PDEs) have received significant attention. For example, for learning Hamiltonian mechanics, methods based on deep…
Calculating the ground state properties of a Hamiltonian can be mapped to the problem of finding the ground state of a smaller Hamiltonian through the use of embedding methods. These embedding techniques have the ability to drastically…
This paper presents a novel federated learning solution, QHetFed, suitable for large-scale Internet of Things deployments, addressing the challenges of large geographic span, communication resource limitation, and data heterogeneity.…
Deep-learning electronic structure calculations show great potential for revolutionizing the landscape of computational materials research. However, current neural-network architectures are not deemed suitable for widespread general-purpose…
Quantum embedding methods enable the study of large, strongly correlated quantum systems by (usually self-consistent) decomposition into computationally manageable subproblems, in the spirit of divide-and-conquer methods. Among these,…
Non-Hermitian topological phases can produce some remarkable properties, compared with their Hermitian counterpart, such as the breakdown of conventional bulk-boundary correspondence and the non-Hermitian topological edge mode. Here, we…
Client heterogeneity poses significant challenges to the performance of Quantum Federated Learning (QFL). To overcome these limitations, we propose a new approach leveraging deep unfolding, which enables clients to autonomously optimize…
In this paper, we propose Q-learning algorithms for continuous-time deterministic optimal control problems with Lipschitz continuous controls. Our method is based on a new class of Hamilton-Jacobi-Bellman (HJB) equations derived from…