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.
Extraction of organic chemistry grammar from unsupervised learning of chemical reactions.Science Advances, 7(15):eabe4166, 2021
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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.