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Jennifer A Clark

Jennifer A Clark

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Driver

Jennifer A Clark

Approver

Lily Wang

Contributors

Other stakeholders

Genetech, Chodera Lab

Objective

Provide Chodera lab and Genetech group with QM data necessary for training a machine learned forcefield.

Time frame

12/01/2024 - 12/01/2025

Key outcomes

A dataset that covers:

  • Relevant levels of theory

  • Support for metal centers of interest

  • Coverage of ligand chemical space

  • QM output with new OpenFF dataset type including properties such as: energies, forces, partial charges, multipole momentsproperties of interest

Key metrics

  • ?

Status

Status
colourYellow
titleIn progress

GitHub repo

Slack channel

https://openforcefieldgroup.slack.com/archives/C085GQ8BCNB

Designated meeting

TM FF Meeting

Released datasets

Publication

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