6 citations · 33 across the 24 of their papers we have counts for
6 papers · 1 filter
Accelerated Spatio-Temporal Bayesian Modeling for Multivariate Gaussian Processes
Lisa Gaedke-Merzhäuser, Vincent Maillou, Fernando Rodriguez Avellaneda +5
Multivariate Gaussian processes (GPs) offer a powerful probabilistic framework to represent complex interdependent phenomena. They pose, however, significant computational challeng…
Ab-initio Quantum Transport with the GW Approximation, 42,240 Atoms, and Sustained Exascale Performance
Nicolas Vetsch, Alexander Maeder, Vincent Maillou +7
Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quant…
Distributed Equivariant Graph Neural Networks for Large-Scale Electronic Structure Prediction
Manasa Kaniselvan, Alexander Maeder, Chen Hao Xia +2
Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling…
Comparing Parallel Functional Array Languages: Programming and Performance
David van Balen, Tiziano De Matteis, Clemens Grelck +12
Parallel functional array languages are an emerging class of programming languages that promise to combine low-effort parallel programming with good performance and performance por…
Serinv: A Scalable Library for the Selected Inversion of Block-Tridiagonal with Arrowhead Matrices
Vincent Maillou, Lisa Gaedke-Merzhaeuser, Alexandros Nikolaos Ziogas +2
The inversion of structured sparse matrices is a key but computationally and memory-intensive operation in many scientific applications. There are cases, however, where only partic…
Learning the Electronic Hamiltonian of Large Atomic Structures
Chen Hao Xia, Manasa Kaniselvan, Alexandros Nikolaos Ziogas +4
Graph neural networks (GNNs) have shown promise in learning the ground-state electronic properties of materials, subverting ab initio density functional theory (DFT) calculations w…