522 citations · 2.1k across the 73 of their papers we have counts for
85 papers
On the Atomic Cluster Expansion: interatomic potentials and beyond
Christoph Ortner
The Atomic Cluster Expansion (ACE) [R. Drautz, Phys. Rev. B, 99:014104 (2019)] provides a systematically improvable, universal descriptor for the environment of an atom that is inv…
Retrieval of Boost Invariant Symbolic Observables via Feature Importance
Jose M Munoz, Ilyes Batatia, Christoph Ortner +1
Deep learning approaches for jet tagging in high-energy physics are characterized as black boxes that process a large amount of information from which it is difficult to extract ke…
A General Framework for Equivariant Neural Networks on Reductive Lie Groups
Ilyes Batatia, Mario Geiger, Jose Munoz +3
Reductive Lie Groups, such as the orthogonal groups, the Lorentz group, or the unitary groups, play essential roles across scientific fields as diverse as high energy physics, quan…
A Multilevel Method for Many-Electron Schrödinger Equations Based on the Atomic Cluster Expansion
Dexuan Zhou, Huajie Chen, Cheuk Hin Ho +1
The atomic cluster expansion (ACE) (Drautz, 2019) yields a highly efficient and intepretable parameterisation of symmetric polynomials that has achieved great success in modelling…
Completeness of Atomic Structure Representations
Jigyasa Nigam, Sergey N. Pozdnyakov, Kevin K. Huguenin-Dumittan +1
In this paper, we address the challenge of obtaining a comprehensive and symmetric representation of point particle groups, such as atoms in a molecule, which is crucial in physics…
Hyperactive Learning (HAL) for Data-Driven Interatomic Potentials
Cas van der Oord, Matthias Sachs, Dávid Péter Kovács +2
Data-driven interatomic potentials have emerged as a powerful class of surrogate models for {\it ab initio} potential energy surfaces that are able to reliably predict macroscopic…