相关论文: Machine Learning of Energetic Material Properties

Embedding molecular symmetries into machine-learning models is key for efficient learning of chemico-physical scalar properties, but little evidence on how to extend the same strategy to tensorial quantities exists. Here we formulate a…

Predicting mechanical properties in metal additive manufacturing (MAM) is essential for ensuring the performance and reliability of printed parts, as well as their suitability for specific applications. However, conducting experiments to…

The use of machine learning algorithms is an attractive way to produce very fast detector simulations for scattering reactions that can otherwise be computationally expensive. Here we develop a factorised approach where we deal with each…

The discovery of new energetic materials is critical for advancing technologies from defense to private industry. However, experimental approaches remain slow and expensive while computational alternatives require accurate material property…

We introduce property-independent kernels for machine learning modeling of arbitrarily many molecular properties. The kernels encode molecular structures for training sets of varying size, as well as similarity measures sufficiently diffuse…

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…

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain the proper balance between the black-box nature of ML…

Recently, machine learning has emerged as an alternative, powerful approach for predicting quantum-mechanical properties of molecules and solids. Here, using kernel ridge regression and atomic fingerprints representing local environments of…

Machine learning techniques are being increasingly used as flexible non-linear fitting and prediction tools in the physical sciences. Fitting functions that exhibit multiple solutions as local minima can be analysed in terms of the…

Understanding excitonic effects in two-dimensional (2D) materials is critical for advancing their potential in next-generation electronic and photonic devices. In this study, we introduce a machine learning (ML)-based framework to predict…

The mechanical properties are essential for structural materials. The analyzed 360 data on four mechanical properties of steels, viz. fatigue strength, tensile strength, fracture strength, and hardness, are selected from the NIMS database,…

Grain boundaries dramatically affect the properties of polycrystalline materials because of differences in atomic configuration. To fully understand the relationship between grain boundaries and materials properties, systematic studies of…

This paper reviews machine learning applications and approaches to detection, classification and control of intelligent materials and structures with embedded distributed computation elements. The purpose of this survey is to identify…

We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for multicomponent systems. These new descriptors allow…

In order to make accurate predictions of material properties, current machine-learning approaches generally require large amounts of data, which are often not available in practice. In this work, an all-round framework is presented which…

Machine learning techniques allow a direct mapping of atomic positions and nuclear charges to the potential energy surface with almost ab-initio accuracy and the computational efficiency of empirical potentials. In this work we propose a…

The rapid compaction of granular media results in localized heating that can induce chemical reactions, phase transformations, and melting. However, there are numerous mechanisms in play that can be dependent on a variety of microstructural…

We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schr\"odinger equation is mapped onto a…

The understanding of the material properties of the layered transition metal dichalcogenides (TMDs) is critical for their applications in structural composites. The data-driven machine learning (ML) based approaches are being developed in…

Progress in the application of machine learning techniques to the prediction of solid-state and molecular materials properties has been greatly facilitated by the development state-of-the-art feature representations and novel deep learning…