相关论文: Machine Learning for High-entropy Alloys: Progress…

Atomistic simulations of multi-component systems require accurate descriptions of interatomic interactions to resolve details in the energy of competing phases. A particularly challenging case are topologically close-packed (TCP) phases…

Traditional design cycles for new materials and assemblies have two fundamental drawbacks. The underlying physical relationships are often too complex to be precisely calculated and described. Aside from that, many unknown uncertainties,…

Understanding atomic hydrogen (H) diffusion in multi-principal element alloys (MPEAs) is essential for advancing clean energy technologies such as H transport, storage, and nuclear fusion applications. However, the vast compositional space…

Computational screening is indispensable for the efficient design of high-entropy alloys (HEAs), which hold considerable potential for catalytic applications. However, the chemical space of HEAs is exponentially vast with respect to the…

The chemistry (composition and bonding information) of metallic glasses (MGs) is at least as important as structural topology for understanding their properties and production/processing peculiarities. This article reports a machine…

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the…

Deep learning (DL) is one of the fastest growing topics in materials data science, with rapidly emerging applications spanning atomistic, image-based, spectral, and textual data modalities. DL allows analysis of unstructured data and…

Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities, directly from compositions and geometries of atomic…

Predicting the melting temperature (Tm) of multi-component and high-entropy alloys (HEAs) is critical for high-temperature applications but computationally expensive using traditional CALPHAD or DFT methods. In this work, we develop a…

Dynamical systems that evolve continuously over time are ubiquitous throughout science and engineering. Machine learning (ML) provides data-driven approaches to model and predict the dynamics of such systems. A core issue with this approach…

Automated industries lead to high quality production, lower manufacturing cost and better utilization of human resources. Robotic manipulator arms have major role in the automation process. However, for complex manipulation tasks, hard…

We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

The mechanical and thermal performance of high-entropy ceramics are critical to their use in extreme conditions. However, the vast composition space of high-entropy ceramic significantly hinders their development with desired mechanical and…

In the pursuit of developing high-temperature alloys with improved properties for meeting the performance requirements of next-generation energy and aerospace demands, integrated computational materials engineering (ICME) has played a…

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…

Materials discovery is a computationally intensive process that requires exploring vast chemical spaces to identify promising candidates with desirable properties. In this work, we propose using quantum-enhanced machine learning algorithms…

Material scientists are increasingly adopting the use of machine learning (ML) for making potentially important decisions, such as, discovery, development, optimization, synthesis and characterization of materials. However, despite ML's…

Progress in the application of machine learning (ML) methods to materials design is hindered by the lack of understanding of the reliability of ML predictions, in particular for the application of ML to small data sets often found in…

Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…

Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and non-toxic bioimaging, but their design is challenged by the scarcity of complexes that simultaneously…