at Google ScholarTitle data
Künneth, Christopher ; Ramprasad, Rampi:
polyBERT : A chemical language model to enable fully machine-driven ultrafast polymer informatics.
arXiv
,
2022
DOI: https://doi.org/10.48550/arXiv.2209.14803
Abstract in another language
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 present approach outstrips the best presently available concepts for polymer property prediction based on handcrafted fingerprint schemes in speed by two orders of magnitude while preserving accuracy, thus making it a strong candidate for deployment in scalable architectures including cloud infrastructures.
Further data
| Item Type: | Preprint, postprint |
|---|---|
| Institutions of the University: | Faculties > Faculty of Engineering Science > Juniorprofessur Computational Materials Science > Juniorprofessur Computational Materials Science - Juniorprof. Dr. Christopher Künneth Faculties Faculties > Faculty of Engineering Science Faculties > Faculty of Engineering Science > Juniorprofessur Computational Materials Science |
| Result of work at the UBT: | No |
| DDC Subjects: | 600 Technology, medicine, applied sciences > 620 Engineering |
| Date Deposited: | 05 May 2023 08:43 |
| Last Modified: | 05 May 2023 08:43 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/76179 |