相关论文: Automated selection of nuclear coordinates for red…

Data sparsity is a common issue to train machine learning tools such as neural networks for engineering and scientific applications, where experiments and simulations are expensive. Recently physics-constrained neural networks (PCNNs) were…

This paper presents a novel non-linear model reduction method: Probabilistic Manifold Decomposition (PMD), which provides a powerful framework for constructing non-intrusive reduced-order models (ROMs) by embedding a high-dimensional system…

Real-time or near real-time hyperspectral detection and identification are extremely useful and needed in many fields. These data sets can be quite large, and the algorithms can require numerous computations that slow the process down. A…

We previously introduced a conformational sampling method, a multi-dimensional virtual-system coupled molecular dynamics (mD-VcMD), to enhance conformational sampling of a biomolecular system by computer simulations. Here, we present a new…

Molecular simulations are essential tools in computational chemistry, enabling the prediction and understanding of molecular interactions and thermodynamic properties of biomolecules. However, traditional force fields face significant…

Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first principles electronic structure techniques, such simulations can be carried out in a practical manner using…

In the study of non-adiabatic chemical processes such as photocatalysis and photosynthesis, non-adiabatic molecular dynamics (NAMD) is an indispensable theoretical tool, which requires precise potential energy surfaces (PESs) of ground and…

The recently proposed Minimal Complexity Machine (MCM) finds a hyperplane classifier by minimizing an exact bound on the Vapnik-Chervonenkis (VC) dimension. The VC dimension measures the capacity of a learning machine, and a smaller VC…

Over the past decades, more and more methods gain a giant development due to the development of technology. Evolutionary Algorithms are widely used as a heuristic method. However, the budget of computation increases exponentially when the…

Retrieval-Augmented Generation (RAG) has emerged as a powerful paradigm for grounding large language models in external knowledge sources, improving the precision of agents responses. However, high-dimensional language model embeddings,…

First-principles simulations of many-fermion systems are commonly limited by the computational requirements of processing large data objects. As a remedy, we propose the use of low-rank approximations of three-body interactions, which are…

Quantum computing has the potential to revolutionize quantum chemistry and material science by offering solutions to complex problems unattainable with classical computers. However, the development of efficient quantum algorithms that are…

We investigate a hybrid numerical algorithm aimed at the large-scale cosmological N-body simulation for the on-going and the future high precious sky surveys. It makes use of a truncated Fast Multiple Method (FMM) for short-range gravity,…

The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…

Biologically inspired features, such as Gabor filters, result in very high dimensional measurement. Does reducing the dimensionality of the feature space afford advantages beyond computational efficiency? Do some approaches to…

Understanding the morphology of galaxies is a critical aspect of astrophysics research, providing insight into the formation, evolution, and physical properties of these vast cosmic structures. Various observational and computational…

This paper compares two neural network input selection schemes, the Principal Component Analysis (PCA) and the Automatic Relevance Determination (ARD) based on Mac-Kay's evidence framework. The PCA takes all the input data and projects it…

We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…

We introduce a new multimodal optimization approach called Natural Variational Annealing (NVA) that combines the strengths of three foundational concepts to simultaneously search for multiple global and local modes of black-box nonconvex…

Neural network-based molecular dynamics (NNMD) simulations incorporating long-range electrostatic interactions have significantly extended the applicability to heterogeneous and ionic systems, enabling effective modeling critical physical…