Advancing Chemical Discovery Through Theory, Simulation, and Data Science

Simulations and the broader area of computational chemistry are becoming integrated with the established scientific approaches of theory and experiment, and are increasingly referred to as the third pillar of modern science. These advances rely on modern computing architectures and ongoing investment in high-performance computing, but also on researchers with the skills and knowledge to utilize these to maximum effect. At this meeting, we celebrate our diverse community and explore the growing impact of Data Science on this field, ranging from the curation of databases for method development to the introduction of natural language processing and AI on coding and computational design.

We define computational chemistry in the broadest sense possible, covering the latest developments in electronic structure methods and multi-scale simulations, the study of reactions across different system sizes, timescales, and application areas, along with the integration of big data, visualization, and new computing architectures in the field. This meeting will allow participants to catch up with the latest developments and identify and discuss the challenges and opportunities in this field. We will host a diverse group of exceptional speakers, all experts in their subdisciplines, and bring them together with internationally leading scientists and early career researchers from industry and academia. In the spirit of all GRC meetings, we encourage the presentation of unpublished results at the conference.

A Gordon Research Seminar (GRS) for students and postdoctoral fellows will be held before the conference to enable young researchers to share the GRC experience. Participation of senior and junior researchers is central to the conference. The meeting will model the GRC tradition of an open and encouraging atmosphere for junior attendees and other conference newcomers, with the presentation of cutting-edge work at the forefront of the field, in an open, inclusive, and stimulating environment.