Related papers: Neural Network Matrix Product Operator: A Multi-Di…
We present an application of Physics-Informed Neural Networks to handle MultiPhase-Field simulations of microstructure evolution. It has been showcased that a combination of optimization techniques extended and adapted from the PINNs…
Feed-forward, fully-connected Artificial Neural Networks (ANNs) or the so-called Multi-Layer Perceptrons (MLPs) are well-known universal approximators. However, their learning performance varies significantly depending on the function or…
The rapid scaling of large language models~(LLMs) has made inference efficiency a primary bottleneck in the practical deployment. To address this, semi-structured sparsity offers a promising solution by strategically retaining $N$ elements…
Modelling complex multiphysics systems governed by nonlinear and strongly coupled partial differential equations (PDEs) is a cornerstone in computational science and engineering. However, it remains a formidable challenge for traditional…
Interpretability of neural networks and their underlying theoretical behavior remain an open field of study even after the great success of their practical applications, particularly with the emergence of deep learning. In this work,…
Deep learning is a machine learning approach that produces excellent performance in various applications, including natural language processing, image identification, and forecasting. Deep learning network performance depends on the…
Tensor product state (TPS) based methods are powerful tools to efficiently simulate quantum many-body systems in and out of equilibrium. In particular, the one-dimensional matrix-product (MPS) formalism is by now an established tool in…
Accurate exploration of protein conformational ensembles is essential for uncovering function but remains hard because molecular-dynamics (MD) simulations suffer from high computational costs and energy-barrier trapping. This paper presents…
Recent work by Wu {\em et al.} [arXiv:1910.11011] proposed a numerical method, so-called matrix product operator-matrix product state (MPO-MPS) method, by which several types of quantum many-body wave functions, in particular, the projected…
We present a method to approximate functionals $\text{Tr} \, f(A)$ of very high-dimensional hermitian matrices $A$ represented as Matrix Product Operators (MPOs). Our method is based on a reformulation of a block Lanczos algorithm in tensor…
Quantum computing is arguably one of the most revolutionary and disruptive technologies of this century. Due to the ever-increasing number of potential applications as well as the continuing rise in complexity, the development, simulation,…
Direct numerical simulation (DNS) of turbulent reactive flows has been the subject of significant research interest for several decades. Accurate prediction of the effects of turbulence on the rate of reactant conversion, and the subsequent…
6D object pose estimation in cluttered scenes remains challenging due to severe occlusion and sensor noise. We propose MAPRPose, a two-stage framework that leverages mask-aware correspondences for pose proposal and amodal-driven…
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…
Neural operators, which aim to approximate mappings between infinite-dimensional function spaces, have been widely applied in the simulation and prediction of physical systems. However, the limited representational capacity of network…
We develop quaternion--native iterative methods for computing the Moore--Penrose (MP) pseudoinverse of quaternion matrices and analyze their convergence. Our starting point is a damped Newton--Schulz (NS) iteration tailored to…
We present a matrix product state (MPS) algorithm to approximate ground states of translationally invariant systems with periodic boundary conditions. For a fixed value of the bond dimension D of the MPS, we discuss how to minimize the…
Mixed-dimensional heterostructures composed of two-dimensional (2D) and three-dimensional (3D) materials are undisputed next-generation materials for engineered devices due to their changeable properties. The present work computationally…
The $\text{Cu}_7\text{P}\text{S}_6$ compound has garnered significant attention due to its potential in thermoelectric applications. In this study, we introduce a neuroevolution potential (NEP), trained on a dataset generated from ab initio…
We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…