Promises and Perils of Big Data: Philosophical Constraints on Chemical Ontologies

Chemistry is experiencing a paradigm shift in the way it interacts with data. So-called “big data” are collected and used at unprecedented scales with the idea that algorithms can be designed to aid in chemical discovery. As data-enabled practices become ever more ubiquitous, chemists must consider the organization and curation of their data, especially as it is presented to both humans and increasingly intelligent algorithms. One of the most promising organizational schemes for big data is a construct termed an ontology. In data science, ontologies are systems that represent relations among objects and properties in a domain of discourse. As chemistry encounters larger and larger data sets, the ontologies that support chemical research will likewise increase in complexity, and the future of chemistry will be shaped by the choices made in developing big data chemical ontologies. How such ontologies will work should therefore be a subject of significant attention in the chemical community. Now is the time for chemists to ask questions about ontology design and use: How should chemical data be organized? What can be reasonably expected from an organizational structure? Is a universal ontology tenable? As some of these questions may be new to chemists, we recommend an interdisciplinary approach that draws on the long history of philosophers of science asking questions about the organization of scientific concepts, constructs, models, and theories. This Perspective presents insights from these long-standing studies and initiates new conversations between chemists and philosophers.