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.
Fsscore: A personalized machine learning-based synthetic feasibility score.Chemistry-Methods, 4(11):e202400024, 2024
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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.