相关论文: Composition-property extrapolation for composition…

High-throughput experimentation enables efficient search space exploration for the discovery and optimization of new materials. However, large search spaces of, e.g., compositionally complex materials, require decreasing characterization…

To improve word representation learning, we propose a probabilistic prior which can be seamlessly integrated with word embedding models. Different from previous methods, word embedding is taken as a probabilistic generative model, and it…

While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…

GaAsPN layers with a thickness of 30nm were grown on GaP substrates with metalorganic vapor phase epitaxy to study the feasibility of a single X-ray diffraction (XRD) measurement for full composition determination of quaternary layer…

We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…

Corrosion poses a significant challenge to the performance of aluminum alloys, particularly in marine environments. This study investigates the application of machine learning (ML) algorithms to predict and optimize corrosion resistance,…

Prediction of material property is a key problem because of its significance to material design and screening. We present a brand-new and general machine learning method for material property prediction. As a representative example, polymer…

High-precision modeling of systems is one of the main areas of industrial data analysis. Models of systems, their digital twins, are used to predict their behavior under various conditions. We have developed several models of a storage…

Predicting material properties has always been a challenging task in materials science. With the emergence of machine learning methodologies, new avenues have opened up. In this study, we build upon our recently developed Graph Neural…

Resorbable magnesium (Mg) alloys are promising candidates for temporary medical devices due to their biodegradability and favorable mechanical properties. To accelerate the design of diluted Mg alloys for implants, we developed a…

Copper matrix composite materials have exhibited a high potential in applications where excellent conductivity and mechanical properties are required. In this study, the machine learning models have been applied to predict the hardness of…

X-ray reflectivity (XRR) is widely used for thin-film structure analysis, and XRR data analysis involves minimizing the difference between an XRR curve calculated from model parameters describing the thin-film structure. This analysis takes…

Pre-trained language models have been successful in many knowledge-intensive NLP tasks. However, recent work has shown that models such as BERT are not ``structurally ready'' to aggregate textual information into a [CLS] vector for dense…

This paper proposes a new architecture - Attentive Tensor Product Learning (ATPL) - to represent grammatical structures in deep learning models. ATPL is a new architecture to bridge this gap by exploiting Tensor Product Representations…

We introduce an ensemble learning method based on Gaussian Process Regression (GPR) for predicting conditional expected stock returns given stock-level and macro-economic information. Our ensemble learning approach significantly reduces the…

Most existing word embedding methods can be categorized into Neural Embedding Models and Matrix Factorization (MF)-based methods. However some models are opaque to probabilistic interpretation, and MF-based methods, typically solved using…

We present a probabilistic framework to accurately estimate dimensions of additively manufactured components. Using a dataset of 405 parts from nine production runs involving two machines, three polymer materials, and two-part…

Recent improvements in additive manufacturing and high-throughput material synthesis have enabled the discovery of novel metallic materials for extreme environments. However, high-fidelity testing of advanced mechanical properties such as…

We introduce a straightforward Gaussian process regression (GPR) model for the transition structure factor of metal periodic coupled cluster singles and doubles (CCSD) calculations. This is inspired by the method introduced by Liao and…

Accurate prediction of pure component physiochemical properties is crucial for process integration, multiscale modeling, and optimization. In this work, an enhanced framework for pure component property prediction by using explainable…