相关论文: Universal Machine Learning for the Response of Ato…

Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…

Machine-learning interatomic potentials have emerged as a revolutionary class of force-field models in molecular simulations, delivering quantum-mechanical accuracy at a fraction of the computational cost and enabling the simulation of…

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have advanced the field of computational chemistry tremendously. However, they require the partitioning of a system into two different regions that are treated at different…

Explicit-electron force fields introduce electrons or electron pairs as semi-classical particles in force fields or empirical potentials, which are suitable for molecular dynamics simulations. Even though semi-classical electrons are a…

Machine-learning-based parameterizations (i.e. representation of sub-grid processes) of global climate models or turbulent simulations have recently been proposed as a powerful alternative to physical, but empirical, representations,…

Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…

Federated learning is a contemporary machine learning paradigm where locally trained models are distilled into a global model. Due to the intrinsic permutation invariance of neural networks, Probabilistic Federated Neural Matching (PFNM)…

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable…

Abstract Interatomic potentials constitute the key component of large-scale atomistic simulations of materials. The recently proposed physically-informed neural network (PINN) method combines a high-dimensional regression implemented by an…

Machine learning interatomic potentials (MLIPs) are one of the main techniques in the materials science toolbox, able to bridge ab initio accuracy with the computational efficiency of classical force fields. This allows simulations ranging…

Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due to the unfavorable scaling of computational costs. Here, we…

Utilising dynamic electromagnetic field control over charged particles serves as the basis for a quantum machine learning platform that operates on observables rather than directly on states. Such a platform can be physically realised in…

A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local atom-centred contributions. However, in many systems…

In this report, we present a deep learning framework termed the Electron Correlation Potential Neural Network (eCPNN) that can learn succinct and compact potential functions. These functions can effectively describe the complex…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…

The microstructure of the Ti-Al binary system is an area of great interest as it affects material properties and plasticity. Phase transformations induce microstructural changes; therefore, accurately modeling the phase transformations of…

We present a novel approach to modeling the ground state mass of atomic nuclei based directly on a probabilistic neural network constrained by relevant physics. Our Physically Interpretable Machine Learning (PIML) approach incorporates…

Machine Learning is becoming more prevalent in science and engineering, but many approaches do not provide meaningful uncertainty estimates and predictions may also violate known physical knowledge. We propose a Bayesian framework to embed…

Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…

Recent advances in machine-learned interatomic potentials largely benefit from the atomistic representation and locally invariant many-body descriptors. It was however recently argued that including three- (or even four-) body features is…