Participants
Recording: https://drive.google.com/file/d/1f7tfA6gQVLwH1RCAWJdCRAiEVw2BOgeR/view?usp=sharing
Goals
alchemiscale.org user group
User stories review - gap analysis
JC : extends support in RelativeHybridTopologyProtocol and NonEquilibriumCyclingProtocol
IA : benchmarking results for OpenFF 2.1 vs. 2.0
DD : OMSF Symposium retrospective
IP : Protein-ligand benchmarks repo
alchemiscale development sprints: begins tomorrow, spans 5/31 - 6/12
Discussion topics
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Notes
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DD : OMSF Symposium retrospective appears to be interest from industry players; how best to engage to maximize impact vs. effort? academic users interested in their own deployments? JW – From OpenFF’s persepective, this isn’t something we can afford to provide tech support for everyone. JC – in my ASAP role I’d like to support this tool’s use in industry. Academic users can be our testers RG – Right now we’d like to get people going from 0 to 10 FE calcs instead of 0 to 1000. Keeping the additional complexity of Alchemiscale away while we get our own tools standing seems to be important. DD – I’ve been talking with folks, I’d be interested in putting together a product-ized service offering for clients, and do managed services around that. I think I’m in a position to provide that service and I could build out a team to do that. I’m also interested in ensuring that this serves OMSF’s mission. So a lot of revenue from the service offering would go back into OMSF so we can continue working with OpenFE and OPenFF. JW – I think OpenFF has enough complexity already, but if this became an OMSF-level offering or a separate project, I’d be supportive. DD – I’d actually envision doing this separately from OMSF, as a for-profit endeavor, but with support going back to OMSF. JC – So this would be selling services around an open source offering, but with offers fur further features and customization? DD – Yes MH – This makes sense. Companies will appreciate the final mile support. JS – +1 JC – This solves lots of issues we had in deploying free energy calculation infrastructure within industry as well IA – You’d mentioned talking to KCJ about this - There’s more depth to this on the OMSF level about how the nonprofit and for-profit arms interact but stay separate. Folks in industry really want to have us be able to see their data and help them debug. DD – The for-profit arm would allow us to see proprietary data, which the nonprofit can’t do. This could also help guide our internal work. RG – I’m interested to hear how this develops.
DD – Also planning to talk to toni mey, danny cole, julien michel. JM was interested in interop with biosimspace.
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JW – need tot take care of an issue, could someonee else take notes for a minute? IP : Protein-ligand benchmarks repo Ken updates/discussion on current state IP updates on new task force group IP – We’re still trying to get leaders/PIs/industry group leaders working on this. I did want to know what we feel in this group before I amke offers to them. JC – That sounds good in the long term, but in the short term we should have a postmortem with MB and IA and consider making a near-term release
IA – If I could raise a red herring ehre - The perses edges weren’t production ready. They’re just star maps. Up until 2.1 the networks were all hand-generated, and I’m hoping that in the future other folkswill contribute networks that work well. Also we can have lomap and himap networks. KT – Are the initial structures the same…? DD – Thanks Ken, are you planning to be part of working group? This analysis was great and could help guide future developments.
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Action items
- John Chodera will coordinate with Irfan Alibay and Jenke Scheen on network-builder approaches
- Iván Pulido will organize an initial meeting for the PLB working group; would begin with triage of issues in current state
Decisions