相关论文: Compressing local atomic neighbourhood descriptors

We review some recently published methods to represent atomic neighbourhood environments, and analyse their relative merits in terms of their faithfulness and suitability for fitting potential energy surfaces. The crucial properties that…

We explore different ways to simplify the evaluation of the smooth overlap of atomic positions (SOAP) many-body atomic descriptor [Bart\'{o}k et al., Phys. Rev. B 87, 184115 (2013)]. Our aim is to improve the computational efficiency of…

We probe the accuracy of linear ridge regression employing a three-body local density representation derived from the atomic cluster expansion. We benchmark the accuracy of this framework in the prediction of formation energies and atomic…

We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train…

Predicting bioactivity and physical properties of molecules is a longstanding challenge in drug design. Most approaches use molecular descriptors based on a 2D representation of molecules as a graph of atoms and bonds, abstracting away the…

A natural extension of the descriptors used in the Spectral Neighbor Analysis Potential (SNAP) method is derived to treat atomic interactions in chemically complex systems. Atomic environment descriptors within SNAP are obtained from a…

Physically-motivated and mathematically robust atom-centred representations of molecular structures are key to the success of modern atomistic machine learning (ML) methods. They lie at the foundation of a wide range of methods to predict…

The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ…

In this work, we explore the quantum chemical foundations of descriptors for molecular similarity. Such descriptors are key for traversing chemical compound space with machine learning. Our focus is on the Coulomb matrix and on the smooth…

Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes…

Atomic simulations of material microstructure require significant resources to generate, store and analyze. Here, atomic descriptor functions are proposed as a general latent space to compress atomic microstructure, ideal for use in…

The formulation of descriptors of the local chemical environment, enabling the construction of machine-learning models, is usually obtained by studying the properties of the expansion coefficients of a neighborhood density. In this work, we…

Extracting relevant information from atomistic simulations relies on a complete and accurate characterization of atomistic configurations. We present a framework for characterizing atomistic configurations in terms of a complete and…

In this work, we present a numerical implementation to compute the atom centered descriptors introduced by Bartok et al (Phys. Rev. B, 87, 184115, 2013) based on the harmonic analysis of the atomic neighbor density function. Specifically,…

Physics-based, atom-centered machine learning (ML) representations have been instrumental to the effective integration of ML within the atomistic simulation community. Many of these representations build off the idea of atoms as having…

We study the convergence of a linear atomic cluster expansion (ACE) potential with respect to its basis functions, in terms of the effective two-body interactions of elemental Carbon and Silicon systems. We build ACE potentials with…

Reconstructing the physical complexity of many-body dynamical systems can be challenging. Starting from the trajectories of their constitutive units (raw data), typical approaches require selecting appropriate descriptors to convert them…

The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic systems that are at the same time complete and concise, so as to…

Machine-learning (ML) has become a key workhorse in molecular simulations. Building an ML model in this context, involves encoding the information of chemical environments using local atomic descriptors. In this work, we focus on the Smooth…

Recently, machine learning potentials have been advanced as candidates to combine the high-accuracy of quantum mechanical simulations with the speed of classical interatomic potentials. A crucial component of a machine learning potential is…