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06/23/2023
Retrieval of Boost Invariant Symbolic Observables via Feature Importance
Deep learning approaches for jet tagging in high-energy physics are char...
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05/31/2023
A General Framework for Equivariant Neural Networks on Reductive Lie Groups
Reductive Lie Groups, such as the orthogonal groups, the Lorentz group, ...
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04/09/2023
A Multilevel Method for Many-Electron Schrödinger Equations Based on the Atomic Cluster Expansion
The atomic cluster expansion (ACE) (Drautz, 2019) yields a highly effici...
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10/11/2022
Higher Order Far-Field Boundary Conditions for Crystalline Defects
Lattice defects in crystalline materials create long-range elastic field...
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10/10/2022
A Posteriori Error Estimate and Adaptivity for QM/MM Models of Crystalline Defects
Hybrid quantum/molecular mechanics models (QM/MM methods) are widely use...
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10/09/2022
Hyperactive Learning (HAL) for Data-Driven Interatomic Potentials
Data-driven interatomic potentials have emerged as a powerful class of s...
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10/02/2022
Tensor-reduced atomic density representations
Density based representations of atomic environments that are invariant ...
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09/12/2022
A framework for a generalisation analysis of machine-learned interatomic potentials
Machine-learned interatomic potentials (MLIPs) and force fields (i.e. in...
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07/17/2022
BIP: Boost Invariant Polynomials for Efficient Jet Tagging
Deep Learning approaches are becoming the go-to methods for data analysi...
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06/15/2022
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields
Creating fast and accurate force fields is a long-standing challenge in ...
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05/13/2022
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials
The rapid progress of machine learning interatomic potentials over the p...
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04/15/2022
Convergence of the Discrete Minimum Energy Path
The minimum energy path (MEP) describes the mechanism of reaction, and t...
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04/03/2022
Stability of the Minimum Energy Path
The minimum energy path (MEP) is the most probable transition path that ...
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02/08/2022
Optimal Evaluation of Symmetry-Adapted n-Correlations Via Recursive Contraction of Sparse Symmetric Tensors
We present a comprehensive analysis of an algorithm for evaluating high-...
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09/30/2021
Polynomial Approximation of Symmetric Functions
We study the polynomial approximation of symmetric multivariate function...
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06/28/2021
QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned Interatomic Potentials
We develop and analyze a framework for consistent QM/MM (quantum/classic...
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06/12/2021
Crouzeix-Raviart finite element method for non-autonomous variational problems with Lavrentiev gap
We investigate the convergence of the Crouzeix-Raviart finite element me...
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07/10/2020
A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods
Hybrid quantum/molecular mechanics models (QM/MM methods) are widely use...
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11/08/2019
Approximation of Potential Energy Surfaces with Spherical Harmonics
In this note we detail a framework to systematically derive polynomial b...
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07/02/2019
