Content Comparison

Project Updates

JE

• In-person work week in Irvine was a blast!

• Special thanks to David for arranging nearly all the logistics and shuttling us in his Sprinter van

• Thanks to everyone who wrote a blog post. If you have any final edits to make, please get them in soon (or at least clearly communicate with me when you will do them) so I can hand all of these over to OMSF.

Science Updates

LW

• https://drive.google.com/file/d/1ReMry25ccJhL18G6luxyiz8pfX7IQ-iv/view?usp=sharing

• https://docs.google.com/presentation/d/1OOAAUmTv6Y2zMO2NhIBRF7rUW5BDR5jgD4_9XyeGD7Q/edit?usp=sharing

Infrastructure Updates

JW

• https://drive.google.com/file/d/18fFBu6gtbH5bXMds3a_tDQJGAMITO_U_/view?usp=sharing

• https://docs.google.com/presentation/d/1sYCUsHmq03a2kInLcAfx09HNBHO7k7NW-qljGobCy-c/edit?usp=sharing
  

PTM Workflow

JW

• https://drive.google.com/file/d/1oim6a5p6VCuTN8E2lzkoV9fkbTFOO5mk/view?usp=sharing

• Github link macro
  link https://github.com/openforcefield/ptm_prototype

Rebranding NAGL

JE

• NAGL is a GNN library we have used to train a model to reproduce AM1BCC charges

• We have been referring to this model internally as “NAGL charges,” but the model needs a name distinct from the tool used to create it

• Will probably need to name models as e.g. “nagl-am1bcc-feb2025”

• Would like a catchy name to replace the “nagl-am1bcc” part, ideally one that could be adapted for future models such as e.g. “nagl-resp2”

• Brainstorming ideas welcome!

Q&A