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.
Savi, in silico generation of billions of easily synthesizable compounds through expert-system type rules.Scientific data, 7(1):384, 2020
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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.