相关论文: Transferability in Machine Learning for Electronic…

Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…

The accurate prediction of solvation free energy is of significant importance as it governs the behavior of solutes in solution. In this work, we apply a variety of machine learning techniques to predict and analyze the alchemical free…

In recent years, many types of machine learning potentials (MLPs) have been introduced, which are able to represent high-dimensional potential-energy surfaces (PES) with close to first-principles accuracy. Most current MLPs rely on atomic…

We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…

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…

Machine learning (ML) is often viewed as a black-box regression technique that is unable to provide considerable scientific insight. ML models are universal function approximators and - if used correctly - can provide scientific information…

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…

In this work we propose simple, effective and computationally efficient transfer learning approaches for structure-property relation predictions in the context of materials, with highly informative input from different modalities. As…

Materials properties depend strongly on chemical composition, i.e., the relative amounts of each chemical element. Changes in composition lead to entirely different chemical arrangements, which vary in complexity from perfectly ordered…

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…

We develop multiple Deep Learning (DL) models that advance the state-of-the-art predictions of the global auroral particle precipitation. We use observations from low Earth orbiting spacecraft of the electron energy flux to develop a model…

Molecules and materials are the foundation for the development of modern advanced industries such as energy storage systems and semiconductor devices. However, traditional trial-and-error methods or theoretical calculations are highly…

We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse atomistic computational model predictions across multiple levels of fidelity. Through the…

Machine learning (ML) applications to time series energy utilization forecasting problems are a challenging assignment due to a variety of factors. Chief among these is the non-homogeneity of the energy utilization datasets and the…

Machine learning (ML) has emerged as a powerful tool for accelerating the computational design and production of materials. In materials science, ML has primarily supported large-scale discovery of novel compounds using first-principles…

Recently, the machine learning force field has emerged as a powerful atomic simulation approach for its high accuracy and low computational cost. However, its applications in the multi-component materials are relatively less. In this study,…

The paper presents a wireless system integrated with a machine learning (ML) model for structural health monitoring (SHM) of carbon fiber reinforced polymer (CFRP) structures, primarily targeting aerospace applications. The system collects…

The relative permittivity of a crystal is a fundamental property that links microscopic chemical bonding to macroscopic electromagnetic response. Multiple models, including analytical, numerical and statistical descriptions, have been made…

Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…