Large Language Models, Computational Chemistry, and Digital Reticular Chemistry: A Perspective and Proposed Workflow

Abstract

In this article, I explore the synergy between Large Language Models (LLMs) and computational chemistry in the context of digital reticular chemistry and propose a workflow leveraging these technologies to advance research and discovery in the field. I argue that understanding the intricacies of new tools is imperative before integrating them into applications, and that the proposed workflow, though robust, merely offers a glimpse into the expansive potential and applications of this field.