相关论文: Materials Discovery With Quantum-Enhanced Machine …
Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new…
Density functional theory and its optimization algorithm are the main methods to calculate the properties in the field of materials. Although the calculation results are accurate, it costs a lot of time and money. In order to alleviate this…
Studying materials informatics from a data mining perspective can be beneficial for manufacturing and other industrial engineering applications. Predictive data mining technique and machine learning algorithm are combined to design a…
The nexus of quantum computing and machine learning - quantum machine learning - offers the potential for significant advancements in chemistry. This review specifically explores the potential of quantum neural networks on gate-based…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
Two dimensional (2D) materials have emerged as promising functional materials with many applications such as semiconductors and photovoltaics because of their unique optoelectronic properties. While several thousand 2D materials have been…
This article reveals the future prospects of quantum algorithms in high energy physics (HEP). Particle identification, knowing their properties and characteristics is a challenging problem in experimental HEP. The key technique to solve…
Machine learning (ML) can facilitate efficient thermoelectric (TE) material discovery essential to address the environmental crisis. However, ML models often suffer from poor experimental generalizability despite high metrics. This study…
In the presence of strong electronic spin correlations, the hyperfine interaction imparts long-range coupling between nuclear spins. Efficient protocols for the extraction of such complex information about electron correlations via magnetic…
We present here a new approach for using the intelligence aspects of artificial intelligence for knowledge discovery rather than device optimization in electromagnetic (EM) nanostructures. This approach uses training data obtained through…
Quantum Computing (QC) offers outstanding potential for molecular characterization and drug discovery, particularly in solving complex properties like the Ground State Energy (GSE) of biomolecules. However, QC faces challenges due to…
High-entropy alloys are solid solutions of multiple principal elements, capable of reaching composition and feature regimes inaccessible for dilute materials. Discovering those with valuable properties, however, relies on serendipity, as…
The integration of machine learning techniques in materials discovery has become prominent in materials science research and has been accompanied by an increasing trend towards open-source data and tools to propel the field. Despite the…
Quantum matter, the research field studying phases of matter whose properties are intrinsically quantum mechanical, draws from areas as diverse as hard condensed matter physics, materials science, statistical mechanics, quantum information,…
Discovering new materials can have significant scientific and technological implications but remains a challenging problem today due to the enormity of the chemical space. Recent advances in machine learning have enabled data-driven methods…
Materials informatics (MI), emerging from the integration of materials science and data science, is expected to significantly accelerate material development and discovery. The data used in MI are derived from both computational and…
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…
High-entropy materials (HEMs) have recently emerged as a significant category of materials, offering highly tunable properties. However, the scarcity of HEM data in existing density functional theory (DFT) databases, primarily due to…
Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text, and image search, speech recognition, as well as bioinformatics. Can machine learning enable similar breakthroughs in understanding quantum…
The discovery of novel materials drives industrial innovation, although the pace of discovery tends to be slow due to the infrequency of "Eureka!" moments. These moments are typically tangential to the original target of the experimental…