MechSMILES lets language models predict complete reaction mechanisms with 93% pathway retrieval on key benchmarks and adapt to new reaction classes from as few as 40 examples.
Aizynthfinder 4.0: developments based on learnings from 3 years of industrial application.Journal of cheminformatics, 16(1):57, 2024
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
cs.LG 1years
2025 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
-
Teaching Language Models Mechanistic Explainability Through MechSMILES
MechSMILES lets language models predict complete reaction mechanisms with 93% pathway retrieval on key benchmarks and adapt to new reaction classes from as few as 40 examples.