Out-of-the-box deep learning prediction of pharmaceutical properties by broadly learned knowledge-based molecular representations
Published in Nature Machine Intelligence, 2021
Recommended citation: Shen W X, Zeng X, Zhu F, et al. Out-of-the-box deep learning prediction of pharmaceutical properties by broadly learned knowledge-based molecular representations[J]. Nature Machine Intelligence, 2021, 3(4): 334-343. https://www.nature.com/articles/s42256-021-00301-6
Example of the 2D feature maps for the samll moleculars:
