/
Science Roadmap 2020

Science Roadmap 2020

This scientific roadmap includes the next two planned force field releases and a list of scientific studies which need to be performed in 2020. Each study has a priority assigned to it. This roadmap can be continuously updated, but the overall status and priorities will be revised and updated in June 2020.

Force Fields

Upcoming force field versions:

Version

Codename

Features

Expected release date

Comment / Blocker

Version

Codename

Features

Expected release date

Comment / Blocker

openff-1.2.0

Parsley

  • Redesigned QM dataset for parameterization with better/broader coverage

  • Parameter fixes

Expected: May 2020

Released: Jun 3, 2020

 

openff-1.3.0

Parsley

When ready. September-December 2020.

 

openff-2.0.0

Sage

  • LJ refit (based on the ongoing feasibility study)

  • Limited WBO torsion interpolation for systems for which data already exists (more torsional data needed for a wide range application)

Exepected: Release date to be set by November 2020 and will have three month lead time. Likely release between December 2020 and Feb. 2021.

  • How fast can we do WBO interpolations (Pavan)

  • @Simon Boothroyd needs to get in touch with @David Hahn and folks from the Chodera lab to discuss some free energy benchmarking after LJ fitting

  • Late 2020/early 2021 still feasible

Scientific studies

The list of scientific studies which need to be performed in 2020, which will be updated every 3 months, as suggested in the science project management workflow. Each study should be linked to its Confluence page with more information about study design, execution and results. The study design should be submitted before study is about to begin.

Estimate start dates and end dates when possible before study has started. Record the real start and end dates for each study below the estimated dates.

Labels

Category

Labels

Category

Labels

Priority

high | MEDIUM | LOW

Effort

high | MEDIUM | LOW

Status

Not started | In Progress | PROTOTYPE | Completed | BLOCKED |

 

Study

Priority

Effort

Science dependencies

Infrastructure dependencies

Comment

Start date

End date

Status

Driver/Team

Chemical perception

Addition of new parameters – manually fixing problems

 

high

high

 

Made easier by benchmarking dashboard (Optional)

Made easier by benchmarking dashboard (Optional

 

 

in progress

@Hyesu Jang @David Mobley @Jessica Maat (Deactivated) @Victoria Lim (Deactivated)

Automated typing inference from scratch

Medium

high

 

 

Organise a meeting to coordinate efforts.

Update: @Tobias Huefner is doing some basic research, but we don’t have a timeline defined here. Perhaps a more specific study to look at typing issues similar to Schauperl’s work on LJ typing.

 

 

in progressSlowly

Full-time person needed – to be discussed further. Work of @Josh Fass (Deactivated) and @Tobias Huefner may assist here. @Owen Madin interested. @Trevor Gokey is also actively working in this area.

Mixture Properties

Binary Mixture Data Feasibility Study

high

 

 

 

In the writing stage.

 

 

COMPLETED

Driver: @Simon Boothroyd
Team: @Michael Shirts