相关论文: Machine Learning Models for Accurately Predicting …

Two-dimensional (2D) materials have been a central focus of recent research because they host a variety of properties, making them attractive both for fundamental science and for applications. It is thus crucial to be able to identify…

Machine learning (ML) has emerged into formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In the recent years, it is safe to…

Machine Learning (ML) has become a promising tool for improving the quality of atomistic simulations. Using formaldehyde as a benchmark system for intramolecular interactions, a comparative assessment of ML models based on state-of-the-art…

Alloy-based perovskite solar cells offer tunable properties and improved stability, but their complexity has impeded accurate modeling, hindering development. We present a machine-learning (ML) accelerated atomistic modeling approach for…

Fast and inexpensive characterization of materials properties is a key element to discover novel functional materials. In this work, we suggest an approach employing three classes of Bayesian machine learning (ML) models to correlate…

Self-Supervised Learning (SSL) has been shown to learn useful and information-preserving representations. Neural Networks (NNs) are widely applied, yet their weight space is still not fully understood. Therefore, we propose to use SSL to…

We combine graph neural networks (GNN) with an inexpensive and reliable structure generation approach based on the bond-valence method (BVM) to train accurate machine learning models for screening 222,960 halide perovskites using…

We demonstrate a machine learning (ML) approach that accurately predicts the current-voltage behavior of 3D/2D-structured (FAMA)Pb(IBr)3/OABr hybrid organic-inorganic halide perovskite (HOIP) solar cells under AM1.5 illumination. Our neural…

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain the proper balance between the black-box nature of ML…

While halide perovskites attract significant academic attention, examples of at-scale industrial production are still sparse. In this perspective, we review practical challenges hindering the commercialization of halide perovskites, and…

Quantum Machine Learning (QML) presents as a revolutionary approach to weather forecasting by using quantum computing to improve predictive modeling capabilities. In this study, we apply QML models, including Quantum Gated Recurrent Units…

Machine learning (ML) is a promising approach for predicting small molecule properties in drug discovery. Here, we provide a comprehensive overview of various ML methods introduced for this purpose in recent years. We review a wide range of…

Adaptive causal representation learning from observational data is presented, integrated with an efficient sample splitting technique within the semiparametric estimating equation framework. The support points sample splitting (SPSS), a…

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…

Interpreting the impedance response of perovskite solar cells (PSCs) is challenging due to the complex coupling of ionic and electronic motion. While drift-diffusion (DD) modelling is a reliable method, its mathematical complexity makes…

The chalcogenide perovskite material BaZrS$_{3}$ is of growing interest for emerging thin-film photovoltaics. Here we show how machine-learning-driven modelling can be used to describe the material's amorphous precursor as well as…

Self-assembled InAs/GaAs quantum dots (QDs) have properties highly valuable for developing various optoelectronic devices such as QD lasers and single photon sources. The applications strongly rely on the density and quality of these dots,…

Accurate diagnosis of power transformer faults is essential for ensuring the stability and safety of electrical power systems. This study presents a comparative analysis of conventional machine learning (ML) algorithms and deep learning…

The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…

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…