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Dávid Péter Kovács

dblp:320/5335 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2022
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Computational science and engineering · 100%
Artificial intelligence
1 paper
Deep learning architectures and training · 100%

Topics — the 3 heaviest of 4, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Deep learning architectures and training
equivariant neural network
0.612022
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields · NeurIPS 2022
Computational science and engineering
computational chemistry
0.612022
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields · NeurIPS 2022
Computational science and engineering › model simulation › atomistic simulation
machine learning interatomic potential
0.612022
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields · NeurIPS 2022

Methods — techniques the papers use, named apart from their topics

message passing · 1.1equivariant neural network · 1.1
YearPublicationVenuePosition
2022 MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields
abstract
Creating fast and accurate force fields is a long-standing challenge in computational chemistry and materials science. Recently, Equivariant Message Passing Neural Networks (MPNNs) have emerged as a powerful tool for building machine learning interatomic potentials, outperforming other approaches in terms of accuracy. However, they suffer from high computational cost and poor scalability. Moreover, most MPNNs only pass two-body messages leading to an intricate relationship between the number of layers and the expressivity of the features. This work introduces MACE, a new equivariant MPNN model that uses higher order messages, and demonstrates that this leads to an improved learning law. We show that by using four-body messages, the required number of message passing iterations reduces to just one, resulting in a fast and highly parallelizable model, reaching or exceeding state of the art accuracy on the rMD17 and 3BPA benchmark tasks. Our implementation is available at https://github.com/ACEsuit/mace.
Ilyes Batatia, Dávid Péter Kovács, Gregor N. C. Simm, Christoph Ortner, Gábor Csányi
NeurIPS2