Difficulty in chirality recognition for Transformer architectures learning chemical structures from string representations

Investigation on procedure of Transformer learning chemical structure.

Publication

• peer-reviewed publication
• preprint

Citation

Yoshikai Y, Mizuno T, Nemoto S, Kusuhara H. Difficulty in chirality recognition for Transformer architectures learning chemical structures from string representations. Nat Commun. 2024 Feb 16;15(1):1197. doi: 10.1038/s41467-024-45102-8. PMID: 38365821; PMCID: PMC10873378.

Authors

• Yasuhiro Yoshikai
  • main contributor
• Shumpei Nemoto
• Tadahaya Mizuno
  • correspondence

How to use

For how to build an environment and use our codes, see usage.md

Contact

If you have any questions or comments, please feel free to create an issue on github here, or email us:

• yyoshikai12[at]gmail.com
• tadahaya[at]gmail.com
  • lead contact