Physical pooling functions in graph neural networks for molecular property prediction

Author:

Schweidtmann Artur M.ORCID,Rittig Jan G.,Weber Jana M.,Grohe MartinORCID,Dahmen ManuelORCID,Leonhard KaiORCID,Mitsos AlexanderORCID

Publisher

Elsevier BV

Subject

Computer Science Applications,General Chemical Engineering

Reference62 articles.

1. Molecular Quantum Mechanics;Atkins,2011

2. Convolutional neural network of atomic surface structures to predict binding energies for high-throughput screening of catalysts;Back;J. Phys. Chem. Lett.,2019

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4. Chemical Graph Theory: Introduction and Fundamentals;Bonchev,1991

5. Graph networks as a universal machine learning framework for molecules and crystals;Chen;Chem. Mater.,2019

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