Year: 2022
Type: preprint
Abstract: Molecular property prediction is essential in chemistry, especially for drug discovery applications. However, available molecular property data is often limited, encouraging the transfer of information from related data. Transfer learning has had a tremendous impact in fields like Computer Vision and Natural Language Processing signaling for its potential in molecular property prediction. We present a pre-training procedure for molecular representation learning using reaction data and use it to pre-train a SMILES Transformer. We fine-tune and evaluate the pre-trained model on 12 molecular property prediction tasks from MoleculeNet within physical chemistry, biophysics, and physiology and show a statistically significant positive effect on 5 of the 12 tasks compared to a non-pre-trained baseline model.
Source: arXiv (Cornell University)
Authors: Broberg, Johan, Bånkestad, Maria, Ylipää, Erik
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W4284893771