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

We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here…

Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…

Predicting high temperature superconductors has long been a great challenge. A major difficulty is how to predict the transition temperature Tc of superconductors. Recently, progress in material informatics has led to a number of machine…

The application of superconducting materials is becoming more and more widespread. Traditionally, the discovery of new superconducting materials relies on the experience of experts and a large number of "trial and error" experiments, which…

We build a rigorous statistical framework to provide constraints on the chemical and dust evolution parameters for nearby late-type galaxies with a wide range of gas fractions ($3\%<f_g<94\%$). A Bayesian Monte Carlo Markov Chain framework…

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…

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 present an ensemble machine-learning approach for composition-based, structure-agnostic screening of candidate superconductors among ternary hydrides under high pressure. Hydrogen-rich hydrides are known to exhibit high superconducting…

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…

Machine learning was utilized to efficiently boost the development of soft magnetic materials. The design process includes building a database composed of published experimental results, applying machine learning methods on the database,…

A random forest regression based supervised machine learning method to predict experimental critical temperature of superconductivity from the electronic band structure, as obtained from Density Functional Theory, is demonstrated. This…

We use a random forest model to predict the critical cooling rate (RC) for glass formation of various alloys from features of their constituent elements. The random forest model was trained on a database that integrates multiple sources of…

The magnetic properties of a material are determined by a subtle balance between the various interactions at play, a fact that makes the design of new magnets a daunting task. High-throughput electronic structure theory may help to explore…

The Fe14Nd2B-based permanent magnets are technologically sought-after for energy conversion due to their unparalleled high energy product (520 kJ/m3). For such 14:2:1 phases of different compositions, determining the magnetization from the…

Machine learning (ML) models utilizing structure-based features provide an efficient means for accurate property predictions across diverse chemical spaces. However, obtaining equilibrium crystal structures typically requires expensive…

Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…

We present materials informatics approach to search for superconducting hydrogen compounds, which is based on a genetic algorithm and a genetic programming. This method consists of four stages: (i) search for stable crystal structures of…

There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding…

We propose a machine learning approach to address a key challenge in materials science: predicting how fractures propagate in brittle materials under stress, and how these materials ultimately fail. Our methods use deep learning and train…

Machine learning models have recently emerged to predict whether hypothetical solid-state materials can be synthesized. These models aim to circumvent direct first-principles modeling of solid-state phase transformations, instead learning…