相关论文: Machine Learning Modeling of Materials with a Grou…

Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…

We propose MatSci ML, a novel benchmark for modeling MATerials SCIence using Machine Learning (MatSci ML) methods focused on solid-state materials with periodic crystal structures. Applying machine learning methods to solid-state materials…

We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each…

Machine learning (ML) entered the field of computational micromagnetics only recently. The main objective of these new approaches is the automatization of solutions of parameter-dependent problems in micromagnetism such as fast response…

We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…

Deep Metric Learning (DML) methods have been proven relevant for visual similarity learning. However, they sometimes lack generalization properties because they are trained often using an inappropriate sample selection strategy or due to…

Conventional wisdom of materials modelling stipulates that both chemical composition and crystal structure are integral in the prediction of physical properties. However, recent developments challenge this by reporting accurate…

Lead-based perovskite solar cells have reached high efficiencies, but toxicity and lack of stability hinder their wide-scale adoption. These issues have been partially addressed through compositional engineering of perovskite materials, but…

Recent advances in classical machine learning have shown that creating models with inductive biases encoding the symmetries of a problem can greatly improve performance. Importation of these ideas, combined with an existing rich body of…

Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…

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…

Simulations of colloidal suspensions consisting of mesoscopic particles and smaller species such as ions or depletants are computationally challenging as different length and time scales are involved. Here, we introduce a machine learning…

We present a machine learning (ML) method for predicting electronic structure correlation energies using Hartree-Fock input.The total correlation energy is expressed in terms of individual and pair contributions from occupied molecular…

The robust and automated determination of crystal symmetry is of utmost importance in material characterization and analysis. Recent studies have shown that deep learning (DL) methods can effectively reveal the correlations between X-ray or…

Data generation-based zero-shot learning, although effective in training Small Task-specific Models (STMs) via synthetic datasets generated by Pre-trained Language Models (PLMs), is often limited by the low quality of such synthetic…

Machine learning (ML) is becoming increasingly popular for predicting material properties to accelerate materials discovery. Because material properties are strongly affected by its crystal structure, a key issue is converting the crystal…

We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…

Machine-learning force fields (MLFF) should be accurate, computationally and data efficient, and applicable to molecules, materials, and interfaces thereof. Currently, MLFFs often introduce tradeoffs that restrict their practical…

We introduce CrystalFormer, a transformer-based autoregressive model specifically designed for space group-controlled generation of crystalline materials. By explicitly incorporating space group symmetry, CrystalFormer greatly reduces the…

We apply the capabilities of machine learning (ML) to discern patterns in order to classify metal-poor stars. To do so, we train an ML model on a bank of nucleosynthesis calculations derived from hydrodynamic simulations for events such as…