Domain-informed graph neural networks: A quantum chemistry case study

Author:

Morgan Jay PaulORCID,Paiement AdelineORCID,Klinke Christian

Publisher

Elsevier BV

Subject

Artificial Intelligence,Cognitive Neuroscience

Reference47 articles.

1. SE(3)-Equivariant graph neural networks for data-efficient and accurate interatomic potentials;Batzner;Nature Communications,2022

2. 970 Million druglike small molecules for virtual screening in the chemical universe database {GDB-13};Blum;Journal of the American Chemical Society,2009

3. Knowledge-based biomedical data science;Callahan;Annual Review of Biomedical Data Science,2020

4. Interaction-aware graph neural networks for fault diagnosis of complex industrial processes;Chen;IEEE Transactions on Neural Networks and Learning Systems,2021

5. Towards exact molecular dynamics simulations with machine-learned force fields;Chmiela;Nature Communications,2018

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