相关论文: A machine learning potential for simulating infrar…

Remote magnetic sensing can be used to monitor the position of objects in real-time, enabling ground transport monitoring, underground infrastructure mapping and hazardous detection. However, magnetic signals are typically weak and complex,…

Machine Learning Interatomic Potentials (MLIPs) are a modern computational method that allows achieving near-quantum mechanical accuracy (DFT) while still describing large-scale systems in molecular dynamics (MD) simulations. In this work,…

Sintering of alumina nanoparticles is of interest both from the view of fundamental research as well as for industrial applications. Atomistic simulations are tailor-made for understanding and predicting the time- and temperature-dependent…

Ferroelectric perovskites have been ubiquitously applied in piezoelectric devices for decades, among which, eco-friendly lead-free (K,Na)NbO3-based materials have been recently demonstrated to be an excellent candidate for sustainable…

Uranium monocarbide (UC) is an advanced ceramic fuel candidate due to its superior uranium density and thermal conductivity compared to traditional fuels. To accurately model UC at reactor operating conditions, we developed a machine…

Accurate prediction of surface energies and stabilities is essential for materials design, yet first-principles calculations remain computationally expensive and most existing interatomic potentials are trained only on bulk systems. Here,…

Machine learning potentials (MLPs) trained on accurate quantum chemical data can retain the high accuracy, while inflicting little computational demands. On the downside, they need to be trained for each individual system. In recent years,…

Physical and chemical conditions (kinetic temperature, volume density, molecular composition) of interstellar clouds are inherent in their mm-submm line spectra, making spectral line profiles powerful diagnostics of source conditions. We…

Deep neural state-space models (SSMs) provide a powerful tool for modeling dynamical systems solely using operational data. Typically, neural SSMs are trained using data collected from the actual system under consideration, despite the…

One of the grand challenges in modern theoretical chemistry is designing and implementing approximations that expedite ab initio methods without loss of accuracy. Machine learning (ML), in particular neural networks, are emerging as a…

The quality of machine learning interatomic potentials (MLIPs) strongly depends on the quantity of training data as well as the quantum chemistry (QC) level of theory used. Datasets generated with high-fidelity QC methods are typically…

In this work, we developed a compositionally transferable machine learning interatomic potential using atomic cluster expansion potential and PBE-D3 method for (NaCl)1-x(MgCl2)x molten salt and we showed that it is possible to fit a robust…

Complex phenomena are generally modeled with sophisticated simulators that, depending on their accuracy, can be very demanding in terms of computational resources and simulation time. Their time-consuming nature, together with a typically…

Potentials that could accurately describe the irradiation damage processes are highly desired to figure out the atomic-level response of various newly-discovered materials under irradiation environments. In this work, we introduce a…

The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…

Gaussian Process Regression-based Gaussian Approximation Potential has been used to develop machine-learned interatomic potentials having density-functional accuracy for free sodium clusters. The training data was generated from a large…

In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…

Machine-learning force fields enable an accurate and universal description of the potential energy surface of molecules and materials on the basis of a training set of ab initio data. However, large-scale applications of these methods rest…

Context. Machine-Learning (ML) solves problems by learning patterns from data, with limited or no human guidance. In Astronomy, it is mainly applied to large observational datasets, e.g. for morphological galaxy classification. Aims. We…

Computational chemistry has come a long way over the course of several decades, enabling subatomic level calculations particularly with the development of Density Functional Theory (DFT). Recently, machine-learned potentials (MLP) have…