相关论文: Deep learning for CALPHAD modeling: Universal para…

Tabular data learning has extensive applications in deep learning but its existing embedding techniques are limited in numerical and categorical features such as the inability to capture complex relationships and engineering. This paper…

Machine learning force field (MLFF) has emerged as a powerful data-driven tool for atomistic simulations, enabling large-scale and complex atomic systems to be simulated with accuracy comparable to \textit{ab initio} methods. However, MLFFs…

We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data.…

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…

In this work, we propose a multi-stage training strategy for the development of deep learning algorithms applied to problems with multiscale features. Each stage of the pro-posed strategy shares an (almost) identical network structure and…

We propose an unsupervised image fusion architecture for multiple application scenarios based on the combination of multi-scale discrete wavelet transform through regional energy and deep learning. To our best knowledge, this is the first…

The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning,…

In this paper, we propose to provide a general ensemble learning framework based on deep learning models. Given a group of unit models, the proposed deep ensemble learning framework will effectively combine their learning results via a…

The parameterization of simulation-based models is a central yet laborious task in computational chemistry and physics, often driven by human intuition and manual iteration. Automating this task necessitates the definition of suitable…

The full optimization of the design and operation of instruments whose functioning relies on the interaction of radiation with matter is a super-human task, given the large dimensionality of the space of possible choices for geometry,…

We study the application of deep learning techniques to the analysis and classification of ions accelerated at collisionless shocks in hybrid (kinetic ions--fluid electrons) simulations. Ions were classified as thermal, suprathermal, or…

Most machine learning models for materials science rely on descriptors based on materials compositions and structures, even though the chemical bond has been proven to be a valuable concept for predicting materials properties. Over the…

The quality, consistency, and information content of training data is often what determines the practical value of machine-learning models for atomistic simulations. Yet, many widely used electronic-structure databases are assembled having…

Industrial chemical plants often operate under strict data confidentiality constraints, making centralized data-driven process modeling difficult. Federated learning (FL) provides a promising solution by enabling collaborative model…

In glass bottle manufacturing, precise control of forming machines is critical for ensuring quality and minimizing defects. This study presents a deep learning-based control algorithm designed to optimize the forming process in real…

Laser machining is a highly flexible non-contact manufacturing technique that has been employed widely across academia and industry. Due to nonlinear interactions between light and matter, simulation methods are extremely crucial, as they…

Evolving amendments of 802.11 standards feature a large set of physical and MAC layer control parameters to support the increasing communication objectives spanning application requirements and network dynamics. The significant growth and…

This paper presents a novel deep learning architecture to classify structured objects in datasets with a large number of visually similar categories. We model sequences of images as linear-chain CRFs, and jointly learn the parameters from…

Powder bed fusion additive manufacturing (PBFAM) of metals has the potential to enable new paradigms of product design, manufacturing and supply chains while accelerating the realization of new technologies in the medical, aerospace, and…

Deep learning models were developed and implemented to aid the search for new heavy fermion compounds. For the purpose of these calculations a database of more than 200 heavy fermions was compiled from the literature. The deep learning…