相关论文: Machine Learning and Evolutionary Prediction of Su…

Machine learning has emerged as a novel tool for the efficient prediction of materials properties, and claims have been made that machine-learned models for the formation energy of compounds can approach the accuracy of Density Functional…

Machine learning (ML) is increasingly becoming a helpful tool in the search for novel functional compounds. Here we use classification via random forests to predict the stability of half-Heusler (HH) compounds, using only experimentally…

The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…

This paper introduces a new methodology for extreme spatial dependence structure selection. It is based on deep learning techniques, specifically Convolutional Neural Networks -CNNs. Two schemes are considered: in the first scheme, the…

Searching for superconducting hydrides has so far largely focused on finding materials exhibiting the highest possible critical temperatures ($T_c$). This has led to a bias towards materials stabilised at very high pressures, which…

In the quest to understand how structure and dynamics are connected in glasses, a number of machine learning based methods have been developed that predict dynamics in supercooled liquids. These methods include both increasingly complex…

Good agreement was found between experimental Vickers hardnesses, $H_\text{v}$, of a wide range of materials and those calculated by three macroscopic hardness models that employ the shear and/or bulk moduli obtained from: (i) first…

We present a novel method of robust probabilistic cosmic web particle classification in three dimensions using a supervised machine learning algorithm. Training data was generated using a simplified $\Lambda$CDM toy model with…

Much research in recent years has focused on using empirical machine learning approaches to extract useful insights on the structure-property relationships of superconductor material. Notably, these approaches are bringing extreme benefits…

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…

Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…

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…

The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…

The basic known and hypothetic one- and two-element phases of the B-C-N-O system (both superhard phases having diamond and boron structures and precursors to synthesize them) are described. The attention has been given to the structure,…

We have developed a method for prediction of the hardest crystal structures in a given chemical system. It is based on the evolutionary algorithm USPEX (Universal Structure Prediction: Evolutionary Xtallography) and electronegativity-based…

Be-B/B-Ta based compounds are very attractive to researchers because of their high density and ultra-hardness. But ternary Be-B-Ta compounds are neither synthesized nor predicted. In this paper, variable composition evolutionary crystal…

$\alpha$ decay is an important probe for studying the structure of heavy and superheavy nuclei, in which the $\alpha$-particle preformation ($P_{\alpha}$) is a key physical quantity for describing decay half-lives. This work develops a…

We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…