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Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction
RISE Research Institutes of Sweden, Digital Systems, Data Science.
RISE Research Institutes of Sweden, Digital Systems, Data Science. Uppsala University, Sweden.
RISE Research Institutes of Sweden, Digital Systems, Data Science.
2022 (English)Conference paper, Published paper (Refereed)
Abstract [en]

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 Processng 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 pretrained 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.

Place, publisher, year, edition, pages
2022.
National Category
Computer and Information Sciences
Identifiers
URN: urn:nbn:se:ri:diva-62524DOI: 10.48550/arXiv.2207.02724OAI: oai:DiVA.org:ri-62524DiVA, id: diva2:1726506
Conference
2022 ICML Workshop 2nd AI for Science
Available from: 2023-01-13 Created: 2023-01-13 Last updated: 2023-01-13

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CiteExportLink to record
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Citation style
  • apa
  • ieee
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Language
  • de-DE
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  • nn-NO
  • nn-NB
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  • Other locale
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Output format
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