相关论文: Materials Discovery With Quantum-Enhanced Machine …

We present a proof of concept that machine learning techniques can be used to predict the properties of CNOHF energetic molecules from their molecular structures. We focus on a small but diverse dataset consisting of 109 molecular…

We introduce a machine-learning approach for identifying hidden structural features of open quantum dynamics under restricted experimental access. Unlike most existing data-driven methods which focus on detection or prediction of dynamical…

We report an interpretation method for deep learning models that allows us to handle high-dimensional spectral data in materials science. The proposed method uses feature extraction and clustering analysis to categorize materials into…

Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To…

Machine learning interatomic potentials (MLIPs) evaluate potential energy surfaces orders of magnitude faster while maintaining accuracy comparable to first-principles calculations, and universal MLIPs that cover most of the periodic table…

As vast databases of chemical identities become increasingly available, the challenge shifts to how we effectively explore and leverage these resources to study molecular properties. This paper presents an active learning approach for…

Progress in functional materials discovery has been accelerated by advances in high throughput materials synthesis and by the development of high-throughput computation. However, a complementary robust and high throughput structural…

The use of machine learning algorithms is an attractive way to produce very fast detector simulations for scattering reactions that can otherwise be computationally expensive. Here we develop a factorised approach where we deal with each…

The discovery and design of new materials are paramount in the development of green technologies. High entropy oxides represent one such group that has only been tentatively explored, mainly due to the inherent problem of navigating vast…

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…

A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has been a pressing issue for decades, such large-scale…

Identifying important components or factors in large amounts of noisy data is a key problem in machine learning and data mining. Motivated by a pattern decomposition problem in materials discovery, aimed at discovering new materials for…

Exploration of new superconductors still relies on the experience and intuition of experts and is largely a process of experimental trial and error. In one study, only 3% of the candidate materials showed superconductivity. Here, we report…

Machine-learning models are increasingly used to predict properties of atoms in chemical systems. There have been major advances in developing descriptors and regression frameworks for this task, typically starting from (relatively) small…

Most machine learning models for materials science rely on descriptors based on materials compositions and structures, even though the chemical bond has been proven to be a valuable concept for predicting materials properties. Over the…

Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method…

Material discovery is a critical research area with profound implications for various industries. In this work, we introduce MatExpert, a novel framework that leverages Large Language Models (LLMs) and contrastive learning to accelerate the…

We show that unsupervised machine learning can be used to learn physical and chemical transformation pathways from the observational microscopic data, as demonstrated for atomically resolved images in Scanning Transmission Electron…

In the realm of quantum-effect devices and materials, two-dimensional electron gases (2DEGs) stand as fundamental structures that promise transformative technologies. However, the presence of impurities and defects in 2DEGs poses…

The discovery and optimization of materials for specific applications is hampered by the practically infinite number of possible elemental combinations and associated properties, also known as the `combinatorial explosion'. By nature of the…