相关论文: Predicting macroscopic properties of amorphous mon…

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…

Establishing reliable and interpretable structure-property relationships in glasses is a longstanding challenge in condensed matter physics. While modern data-driven machine learning techniques have proven highly effective in establishing…

The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular structures is challenging due to their complex relationships.…

As the atomistic simulations of materials science move from traditional potentials to machine learning interatomic potential (MLIP), the field is entering the second phase focused on discovering and explaining new material phenomena. While…

First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…

Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be…

Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells containing few up to hundreds of atoms, amorphous materials…

Machine Learning tools are nowadays widely applied extensively to the prediction of the properties of molecular materials, using datasets extracted from high-throughput computational models. In several cases of scientific and technological…

Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes…

The rapid progress of Artificial Intelligence research came with the development of increasingly complex deep learning models, leading to growing challenges in terms of computational complexity, energy efficiency and interpretability. In…

We demonstrate a machine learning approach designed to extract hidden chemistry/physics to facilitate new materials discovery. In particular, we propose a novel method for learning latent knowledge from material structure data in which…

We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train…

In this paper, the solution of the problem of identification of thermal properties of investigated multi-layer structure is presented. In order of that, artificial neural network was used to find the set of thermal properties for which the…

In this paper, we propose a learning-based image fragment pair-searching and -matching approach to solve the challenging restoration problem. Existing works use rule-based methods to match similar contour shapes or textures, which are…

We describe the development of artificial neural networks (ANN) for the prediction of the properties of ceramic materials. The ceramics studied here include polycrystalline, inorganic, non-metallic materials and are investigated on the…

Construction of transferable machine-learning interatomic potentials with a minimal number of parameters is important for their general applicability. Here, we present a machine-learning interatomic potential with the functional form of the…

Machine learning (ML) is widely used to explore crystal materials and predict their properties. However, the training is time-consuming for deep-learning models, and the regression process is a black box that is hard to interpret. Also, the…

Understanding structure-property relationships in complex materials requires integrating complementary measurements across multiple length scales. Here we propose an interpretable "multimodal" machine learning framework that unifies…

Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better…

Predicting materials properties from composition or structure is of great interest to the materials science community. Deep learning has recently garnered considerable interest in materials predictive tasks with low model errors when…