LAUSR

Transformer-CNN: Swiss knife for QSAR modeling and interpretation

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1 Published in 2020 at "Journal of Cheminformatics"

DOI: 10.1186/s13321-020-00423-w

Abstract: We present SMILES-embeddings derived from the internal encoder state of a Transformer [ 1 ] model trained to canonize SMILES as a Seq2Seq problem. Using a CharNN [ 2 ] architecture upon the embeddings results… read more here.

Keywords: cnn swiss; qsar; swiss knife; transformer cnn ... See more keywords