This past July I had the absolute delight of attending the Computational Chemistry Gordon Research Seminar and Conference all the way in Portland, Maine. It was my first Gordon experience, which was invigorating seven-day experience with lots of great science and meeting great people!

Since pictures and videos are not allowed at GRCs as they support the presentation of unpublished results, I’ll talk more generally about the conference as a whole and the general science themes related to my work.

What to expect:

• 14-hour days. Days that start at 7:30 (with breakfast) and end around 21:30 with the last talks (not including time to chat at evening drinks extending the day).
• A diverse array of subject areas. Depending on the specific subject of the GRC, there can be sections of talks that are completely out of your personal subject area. While all talks were within the realm of computational chemistry, sections ranged from Solids and Surfaces to more generally Machine Learning.
• Plenty of time for poster sessions. I brought a poster and presented it in two-hour sessions on two days. I liked the split as it gave time to talk about your own work and check out other posters during your same session.
• Many opportunities for conversations. Since the number of attendees is capped at 200 attendees, you have time to talk to the people you want to.
• Remote locations. Usually, GRCs are held in remote regions to deter people from leaving the venue such as Mount Snow in Vermont. While Portland is the most populous city in Maine, it still felt small and groups from the conference explored it together further fostering community!

Highlights:

• Seminar (GRS). Before the conference there was a 2-day seminar that is only for researchers early in their career such as graduate students or postdocs. Since there are less people and we’re at early stages in our career, it’s a less intimidating environment than the conference portion. It is also a nice opportunity to get to know others before the conference.
• Lobster dinner. I think the lobster dinner is a tradition at GRCs and since this one was in Maine we probably got to try some of the best lobsters around.
• Meeting people also from Oxford that I funnily enough have never met before even though we work down the street from each other!

Science themes (related to my work):

• Chemical featurization. There were a few talks about steric and electronic featurization for ligand catalyst design and about featurization for chemical space exploration. Overall performing searches by building blocks for chemical space exploration seems to be generally the most popular.
• Synthesis directed libraries. With any generative ML or generally in silico design of molecules, the synthesizability of the molecule is one of the largest restraints to the design being tested experimentally. Synthesis directed libraries provide one way to overcome this by generating compounds from building blocks. David Balcells presented his work on building a library of fragmented ligands from the Cambridge Structural Database to then generate ligands with optimized properties using a genetic algorithm. You can check out that work here.

Thank you to the chairs Robert Paton and Natalie Fey and the vice chairs Marco De Vivo and Rommie E. Amaro for organizing a great conference.