The agentic age of predictive chemical kinetics

Abstract

Predictive chemical kinetic modeling is foundational to areas ranging from energy and environmental science to pharmaceuticals and advanced materials. While significant progress has been made in automating individual steps, the development of a complete predictive model remains a human-intensive effort to orchestrate existing software tools and revise models. This Perspective outlines a practical path to improved chemical kinetic model development using agentic AI. A dual-lane architecture is introduced: a fast execution lane handles mechanism generation and parameter refinement, while a deliberative agentic lane plans, refines, and revises while executing experiments and computations. The proposed outcome is a robust pathway toward decision-grade models. Humans remain central: researchers set objectives and priors, approve high-impact actions, and adjudicate new chemical insights. Creativity, complex judgment, and strategic thinking remain in the human domain. Ultimately, this approach aims to accelerate trustworthy, transparent, decision-grade model development.