polyBERT: a chemical language model to enable fully machine-driven ultrafast polymer informatics
Georgia Institute of Technology · University of Bayreuth
Abstract
Polymers are a vital part of everyday life. Their chemical universe is so large that it presents unprecedented opportunities as well as significant challenges to identify suitable application-specific candidates. We present a complete end-to-end machine-driven polymer informatics pipeline that can search this space for suitable candidates at unprecedented speed and accuracy. This pipeline includes a polymer chemical fingerprinting capability called polyBERT (inspired by Natural Language Processing concepts), and a multitask learning approach that maps the polyBERT fingerprints to a host of properties. polyBERT is a chemical linguist that treats the chemical structure of polymers as a chemical language. The…
Citation impact
- FWCI
- 41.59
- Percentile
- 100%
- References
- 59
Authors
2Topics & keywords
- Computer science
- Scalability
- Pipeline (software)
- Cloud computing
- Chemical space
- Fingerprint (computing)
- Informatics
- Software deployment
- Industry, innovation and infrastructure