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
DM will discuss division of effort with John Chodera ; there’s lots of potential areas of overlap and he seems great.