NSF ChemData/AI Researcher Meeting: Evaluate Progress and Think About What the Future Brings

Professor Adrian Roitberg of the University of Florida and Professor Facundo Fernandez of the Georgia Institute of Technology are supported by the Chemistry Division - Office of Special Projects, to organize a online workshop entitled 'NSF ChemData/AI Researcher Meeting: Evaluate Progress and Think about what the Future Brings.' In the context of recent investments by the Division of Chemistry of NSF to encourage in the application of Data, Machine Learning (ML), and Artificial Intelligence (AI) sciences for chemistry research, the PIs are engaging again the frontline researchers to catalyze a discussion and identify research directions that may inspire more creative use or adaptation of modern data science tools toward new chemical understanding and research directions. The objective is to gather expert advice from AI/ML practitioners in the broadly defined chemistry arena, to stimulate discussion about the role of Data science in chemistry, and to think critically about lessons learned and future endeavors.

The workshop participants will explore what are the critical areas of strength, what are the opportunities, and perhaps more importantly, what are areas of chemistry where AI/ML has yet to make an impact, and yet, that are ripe for future efforts, from the standpoints of research, facilities and resources, and workforce development. The outcome of the workshop will be a report available to the chemistry community and to the NSF that highlights research directions, needs, gaps, and opportunities.

The use of AI/ML tools in the chemistry enterprise is in its infancy but is expected to start to occupy a central role in the near future. Making sure that the community is involved in discussions can accelerate discovery and potentially influence policies. The results of this workshop will be advertised broadly, and will end in a document that will present the current thoughts of leaders in the field, and can serve as a roadmap for a future AI/ML-involved chemical enterprise.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.