相关论文: Data-driven methods for diffusivity prediction in …

This paper presents the development of systematic machine learning (ML) approach to enable explainable and rapid assessment of fire resistance and fire-induced spalling of reinforced concrete (RC) columns. The developed approach comprises…

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chemical shift driven structure elucidation…

Data-driven approaches such as deep learning can result in predictive models for material properties with exceptional accuracy and efficiency. However, in many applications, data is sparse, severely limiting their accuracy and…

The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…

Anthropogenic climate change has increased the probability, severity, and duration of heat waves and droughts, subsequently escalating the risk of wildfires. Mathematical and computational models can enhance our understanding of wildfire…

Uranium dioxide has been widely used as a nuclear fuel in commercial light water reactors due to its high uranium density and chemical stability. However, its relatively low thermal conductivity is not optimal from the viewpoints of fuel…

We present a machine learning (ML) method for predicting electronic structure correlation energies using Hartree-Fock input.The total correlation energy is expressed in terms of individual and pair contributions from occupied molecular…

Material scientists are increasingly adopting the use of machine learning (ML) for making potentially important decisions, such as, discovery, development, optimization, synthesis and characterization of materials. However, despite ML's…

Machine learning (ML) methods are becoming integral to scientific inquiry in numerous disciplines, such as material sciences. In this manuscript, we demonstrate how ML can be used to predict several properties in solid-state chemistry, in…

The emergence of a variety of Machine Learning (ML) approaches for travel mode choice prediction poses an interesting question to transport modellers: which models should be used for which applications? The answer to this question goes…

Data science projects often involve various machine learning (ML) methods that depend on data, code, and models. One of the key activities in these projects is the selection of a model or algorithm that is appropriate for the data analysis…

While previous works have shown that machine learning (ML) can improve the prediction accuracy of coarse-grid climate models, these ML-augmented methods are more vulnerable to irregular inputs than the traditional physics-based models they…

The paper presents a wireless system integrated with a machine learning (ML) model for structural health monitoring (SHM) of carbon fiber reinforced polymer (CFRP) structures, primarily targeting aerospace applications. The system collects…

Molecular dynamics (MD) simulations are increasingly being combined with machine learning (ML) to predict material properties. The molecular configurations obtained from MD are represented by multiple features, such as thermodynamic…

Longitudinal Dispersion(LD) is the dominant process of scalar transport in natural streams. An accurate prediction on LD coefficient(Dl) can produce a performance leap in related simulation. The emerging machine learning(ML) techniques…

Predicting atomic-scale crack propagation in aluminum nitride (AlN) is critical for semiconductor reliability but remains prohibitively expensive via molecular dynamics (MD). We develop a diffusion-based generative machine learning model to…

Computational screening has become a powerful complement to experimental efforts in the discovery of high-performance photovoltaic (PV) materials. Most workflows rely on density functional theory (DFT) to estimate electronic and optical…

Microstructural heterogeneity affects the macro-scale behavior of materials. Conversely, load distribution at the macro-scale changes the microstructural response. These up-scaling and down-scaling relations are often modeled using…

Constructing the outer crust of the neutron stars requires the knowledge of the Binding Energy (BE) of the atomic nuclei. Although the BE of a lot of the nuclei is experimentally determined and can be obtained from the AME data table, for…

Machine learning (ML) has emerged as a powerful tool for tackling complex regression and classification tasks, yet its success often hinges on the quality of training data. This study introduces an ML paradigm inspired by domain knowledge…