2020-05-29 Chemical Perception meeting notes

15 minutes

Exploratory work: translating SMIRKS lists into logically equivalent message-passing programs

@Josh Fass (Deactivated)

• DM: is the speed the largest problem? JF: Another benefit of the new representation will be easier sampling, easier modification

• TG: how does the new approach diverge from the smirks parameter? JF: the goal for now is reproducing the same performance that smirks representation does. For now, smirks parameter is more flexible. but once the representation is optimized, we can expect better performance.