Discovery of structure–property relations for molecules via hypothesis-driven active learning ...

Retrieved on: 2023-10-20 18:40:15

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Cheminformatics

Computational chemistry

Drug discovery

Medicinal chemistry

Quantitative structure?activity relationship

Chemical space

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Discovery of structure–property relations for molecules via hypothesis-driven active learning .... View article details on hiswai:

Excerpt

G. Karypis. , “. Heterogeneous molecular graph neural networks for predicting molecule properties. ,” in. 2020 IEEE International Conference on Data ...

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