Evolving transition-state search with agentic large language models
An adaptive evolutionary framework for TS search workflows that prioritizes completion of a target dataset over global algorithmic robustness and suggests that adaptive, LLM-driven evolutionary workflow optimization provides a transferable strategy for improving validated TS coverage in large-scale, failure-prone scien...
Jan A. Meissner, Philipp Kuboth, Jan Meisner
· npj Computational Materials · 1 citation