2020-07-29 Herr Mobley Wagner Meeting notes

JH – Background in chemistry/math and ML. PhD doing ML-based atomistic FFs. Experience with QM is basically that I can run lots of it.

DM – Experience with physical organic chemistry? (showed WBO/torsion height example)

JH – Not super skilled currently. But could work things out from first principles

(Talk about dataset provenance and QM → graph conversion)

DM – Career goals?

JH – Likely academia. Want freedom to work on interesting ideas.

DM – We have to be careful here, since we have a large focus on software.

JW – Software and datasets get DOIs, but it’s not clear that citations of these will be valued in academia.

JH – WRT fitting against WBOs, low hanging fruit isn’t that exciting, and wouldn’t keep my attention

DM – Chemical perception problem is super hard

JH – That sounds really interesting

DM – Also interested in ML models, like ANI or a mix of classical and ML for short+long range

JH – Interested in that. Spoke with JDC about ML applications

JW invited JH to slack.

JH will follow project progress and look for opportunities to jump in

JW will loop JH into dataset working group