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.
A review of large language models and autonomous agents in chemistry.Chemical science, 2025
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A survey of data-driven methods for materials modeling at nanoscale, mesoscale, and micro-to-continuum scales that identifies established capabilities, data quality issues, and obstacles to cross-scale integration.
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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.
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Materials Informatics Across the Length Scales
A survey of data-driven methods for materials modeling at nanoscale, mesoscale, and micro-to-continuum scales that identifies established capabilities, data quality issues, and obstacles to cross-scale integration.