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\uD83D\uDDD3 Date

05

\uD83D\uDC65 Participants

\uD83D\uDDE3 Discussion topics

Item

Presenter

Notes

GNN charges in field releases

LW/JW

  • Rosemary 3.0.0 will be released with LibraryCharges

  • Rosemary 3.1.0 will have GNN models

Planned changes to SMIRNOFF spec

JW

GNN roadmap discussion

LW

  • Integrate GNNs for partial charge calculation into OpenFF toolkit if performance lies within AmberTools range across spice and OpenFF benchmark datasets

  • Improve NAGL usability and extensibility

✅ Action items

⤴ Decisions