相关论文: Coupling Physics in Machine Learning to Predict Pr…

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…

Two-dimensional (2D) materials have been a central focus of recent research because they host a variety of properties, making them attractive both for fundamental science and for applications. It is thus crucial to be able to identify…

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…

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…

Traditionally, alloying and thermal treatment are considered as the main tools for design of new materials. Application of first-principles simulations can significantly accelerate the process of materials design, however, to account for…

We propose machine learning (ML) models to predict the electron density -- the fundamental unknown of a material's ground state -- across the composition space of concentrated alloys. From this, other physical properties can be inferred,…

Currently, the growth of material data from experiments and simulations is expanding beyond processable amounts. This makes the development of new data-driven methods for the discovery of patterns among multiple lengthscales and time-scales…

The outstanding mechanical properties of high-manganese steels (HMnS) are a result of their high strain-hardenability. That is facilitated by strong suppression of dynamic recovery, predominant planar glide, and the activation of additional…

The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations. In this work, we present a machine…

Technologies that function at room temperature often require magnets with a high Curie temperature, $T_\mathrm{C}$, and can be improved with better materials. Discovering magnetic materials with a substantial $T_\mathrm{C}$ is challenging…

Stacking fault energies (SFEs) are vital parameters for understanding the deformation mechanisms in metals and alloys, with prior knowledge of SFEs from ab initio calculations being crucial for alloy design. Machine learning (ML) algorithms…

Fueled by the widespread adoption of Machine Learning (ML) and the high-throughput screening of materials, the data-centric approach to materials design has asserted itself as a robust and powerful tool for the in-silico prediction of…

Machine learning approaches, enabled by the emergence of comprehensive databases of materials properties, are becoming a fruitful direction for materials analysis. As a result, a plethora of models have been constructed and trained on…

Machine Learning (ML) is accelerating the progress of materials prediction and classification, with particular success in CGNN designs. While classical ML methods remain accessible, advanced deep networks are still challenging to build and…

The development and implementation of the methods for designing amorphous metal alloys with desired mechanical properties is one of the most promising areas of modern materials science. Here, the machine learning methods appear to be a…

With the rapid development of artificial intelligence, the combination of material database and machine learning has driven the progress of material informatics. Because aluminum alloy is widely used in many fields, so it is significant to…

Corrosion poses a significant challenge to the performance of aluminum alloys, particularly in marine environments. This study investigates the application of machine learning (ML) algorithms to predict and optimize corrosion resistance,…

Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting…

We present a quantitatively accurate machine-learning (ML) model for the computational prediction of core-electron binding energies, from which x-ray photoelectron spectroscopy (XPS) spectra can be readily obtained. Our model combines…

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…