Autonomous computational catalysis through an agentic research system 事件

Autonomous computational catalysis through an agentic research system arXiv:2601.13508v4 Announce Type: replace-cross Abstract: Autonomous agents are beginning to transform scientific research from tool-assisted workflows toward self-sustaining discovery processes. Computational catalysis provides a representative challenge, as catalyst discovery requires high-level questions to be translated into coordinated model construction, atomistic simulation, mechanistic analysis, and iterative design a