Aug 2019 Open Force Field Consortium Workshop

Second Open Force Field Consortium Workshop in San Diego, August 30-31 (Sep 1), 2019.

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We are hosting the Second Open Force Field Consortium Workshop in La Jolla, CA on August 30-31, 2019. The first two days of the workshop will focus on the progress update and future planning of OpenFF efforts in Year 2. The third day (Sep 1) is reserved for OpenFF team discussions, but open to interested Industry Partners. The event will be again hosted at UCSD campus, but please note that the venue has been relocated from Jacobs Medical Center used in January to the Skaggs School of Pharmacy and Pharmaceutical Sciences building.

The meeting will be open to Consortium members and collaborators, and parts of the meeting will be recorded for posting online with accompanying slides. If you are interested to attend, but currently not involved in Open Force Field Initiative, please reach out at info@openforcefield.org to check availability, as we might have a few additional seats. Remote participation will be enabled with Zoom conferencing.

Details at a glance

Agenda

The proposed agenda might be subjected to minor changes before the event.

Day 1 (Aug 30)

Time Event Speaker
8.15 - 8.30 Welcome OpenFF PIs
8.30 - 9.15 Progress and status for the OpenFF small molecule force field David Mobley
9.15 - 10.00 OFF Toolkit Showcase: current capabilities Jeff Wagner
10.00 - 10.30 Discussion of progress and current status Chair: John Chodera
10.30 - 11.00 Coffee break
11.00 - 11.15 Parameterization perspective I: Data for parameterization and validation - QCArchive Daniel Smith
11.15 - 11.30 Parameterization perspective I: Data for parameterization and validation - Physical properties Michael Shirts
11.30 - 12.00 Parameterization perspective II: Property Calculator Simon Boothroyd
12.00 - 12.30 Parameterization perspective III: Parameterization methodology Lee-Ping Wang
12.30 - 13.30 Lunch
13.30 - 14.30 Open discussion of the morning talks: Feedback and outlook for Y2, near-term planning, challenges Chair: Mike Gilson
14.30 - 15.15 Breakout session I: Force field assessment - small molecules physical properties) Chair: Michael Shirts
14.30 - 15.15 Breakout session I: Chemical perception / addition of new parameters / chemical space coverage Chair: David Mobley
15.15 - 15.30 Breakout session reports
15.30 - 16.00 Coffee break
16.00 - 16.45 Breakout session II: Force field assessment - protein-ligand free energies Chair: John Chodera
16.45 - 17.00 Breakout session II: Parameter definition, dataset selection, optimization strategies Chair: Lee-Ping Wang
18.30 Workshop dinner

Day 2 (Aug 31)

Time Event Speaker
8.30 - 9.30 Advisory Board meeting (closed)
9.30 - 10.15 Future parameterization perspective: Plan for Year 2 and beyond John Chodera
10.15 - 10.45 Coffee break
10.45 - 11.30 Energies and Forces from Machine Learning Olexandr Isayev
11.30 - 12.30 Open discussion: Near-future planning – feedback from Industry Partners and setting priorities for Y2 Chair: Mike Gilson
12.30 - 13.30 Discussion summary and future outlook for Year 2
13.00 - 14.00 Lunch
14.00 - 15.15 Free discussion: Short-term and long-term plans for OpenFF | Concurrent 1:1 sessions for Partners with J. Wagner
15.15 - 15.45 Coffee break
15.45 - 17.00 Free discussion: ML perspectives in OpenFF | Concurrent 1:1 sessions for Partners with J. Wagner

Day 3 (Sep 1)

Internal OpenFF team discussions, including technical discussions among developers and broad discussions about future developments and roadmaps.

Suggested topics:

  • Dev day: Software, technical issues, interfaces and other discussions among developers;
  • Broad discussions:

    • Addressing feedback from industry partners
    • Completing Force Field Release-1
    • Force Field Release-2 plans
    • Roadmaps
    • Software development / maintenance
    • Data handling (J. Chodera suggestions):

      • Generating and organizing quantum chemical datasets for QCArchive and producing standardized official QM datasets: Everything from identifying molecule sets, ingesting them, preprocessing them, archiving them, orchestrating QCFractal workflows, tagging the datasets in QCArchive, and making them programmatically available as a full dataset
      • A simple way to manage the submission and management of large small molecule QCFractal datasets and their priorities
      • Curating physical property datasets and producing standardized official datasets for parameterization and assessment: Everything from identifying ThermoML Archive data for optimization or assessment, host-guest systems, and protein-ligand systems from BindingDB Validation set or D3R Grand Challenges
      • Optimizing parameters based on official releases: How we organize all the code and orchestrate the execution and make this reproducible.

Accommodation

Please note that we will not have a block of rooms booked in a specific hotel, but many local hotels have a UCSD rate you can request when you book your room. The indicated prices show an approximate rate per night for each hotel for the conference days.

Sheraton La Jolla Hotel ($189), Walkable

3299 Holiday Ct, La Jolla, CA 92037 La Jolla, San Diego, California

(858) 453-5500

Hyatt Regency La Jolla At Aventine ($215), Walkable

3777 La Jolla Village Dr, San Diego, CA 92122 San Diego, California

(858) 552-1234

Residence Inn by Marriott San Diego La Jolla ($241), Walkable

8901 Gilman Dr, La Jolla, CA 92037 La Jolla, San Diego, California

(858) 587-1770

Estancia La Jolla Hotel & Spa ($330)

9700 N Torrey Pines Rd, La Jolla, CA 92037 La Jolla, San Diego, California

(855) 430-7503

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