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Found 2 papers, 1 papers with code
Neural Message Passing for Quantum Chemistry
Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science.
Ranked #5 on
Graph Regression
on ZINC 100k
Machine learning prediction errors better than DFT accuracy
We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules.
Ranked #18 on
Formation Energy
on QM9
