Digital Reticular Chemistry

Abstract

Reticular chemistry operates in an infinite space of compositions, structures, properties, and applications. Although great progress has been made in exploring this space through the development of metal-organic frameworks and covalent organic frameworks, there remains a gap between what we foresee as being possible and what can actually be accomplished with the current tools and methods. The establishment of digital reticular chemistry, where digital tools are deployed, in particular laboratory robotics and artificial intelligence, will fundamentally change the current workflow to enable discovery of this untapped chemical space and to go beyond the limits of human capacity. In so doing, long-standing challenges in reticular chemistry can finally be addressed faster and better, and more significantly, new questions, unimagined before digitization, can be articulated. The interface between human and “machine” is an integral part of this endeavor and one whose quality is critical to uncovering science transcending intellectual and physical borders. The full potential of linking molecular building units with strong bonds to make extended chemical structures (reticular chemistry) can be unlocked by the development of digital tools of laboratory robotics and artificial intelligence. This digitization leads to faster discoveries that have an impact on society and the articulation of previously unimagined questions. Turning what is typically an empirical practice into a data-driven one promises to transform the current state of affairs in reticular chemistry: researchers making chemical structures and investigating their possible properties rather than targeting a structure for a specific property. The four pillars of digital reticular chemistry—a comprehensive database, computational and experimental discovery cycles, and the human-digital interface—are ideally suited to efficiently generate, test, and implement research ideas into impactful discoveries that improve society at large. Reticular chemistry operates in an infinite chemical space. Although great progress has been made, there remains a gap between the possibilities foreseeable and the capacity of discovery limited by current tools and methods. The perspective highlights that establishing digital reticular chemistry by applying digital tools, specifically laboratory robotics and artificial intelligence, will fundamentally change the current workflow to go beyond the limits of human capacity, addressing long-standing challenges in reticular chemistry faster and better.