Open Molecular Software Foundation

Next week, OMSF is taking over Barcelona for a festival of computational molecular science. We're starting with the long-standing annual gathering for the alchemical free energy community -- the Free Energy Workshop (May 4–6). Tickets still available! The workshop is followed by the inaugural CoFold Summit (May 6). The Summit will be a focused, single-track day on the frontier of biomolecular co-folding, with speakers from Isomorphic Labs, Boltz, OpenFold, SandboxAQ, and more. This event is sold out, but you can join the waitlist. And closing out the week, the annual OMSF Symposium (May 7–8) brings together our entire open source community for two days of science, software, models and friends. Sold out, too. The most concentrated week of open molecular science anywhere this year. Barcelona, see you soon. Program + details: https://lnkd.in/gWWnEdd8

Another Open Office Hours tomorrow at 10.30 ET on agentic coding workflows -- come share what you use! More information can be found on our website: https://lnkd.in/gAAbwTyv.

Last call for the last virtual OpenFF workshop in the series: What: Fitting a SMIRNOFF Force Field with PyTorch (see here for more details: https://lnkd.in/eCFbkm48) When: Apr 8 at 07:00 UTC Where: Register at https://lnkd.in/guixH3V9

OMSF Ecosystem Office hours return tomorrow (March 20th) at 10:30AM Eastern Time talking about Pixi! During this office hours we will be hosting Wolf Vollprecht from prefix.dev (and one of the creators of Pixi) along with other industry professionals on bringing pixi to your org. For more info and how to join tomorrow's session, see here: https://lnkd.in/gAAbwTyv. We're looking forward to seeing you there!

A quick reminder: for those in the Boston area; the Boston Open Science & Innovation Forum is happening next week on March 18th! This event brings together researchers, developers, and infrastructure leaders working in Boston’s thriving open science scene. It’s an opportunity for great discussion and in-person connection. While the event is at capacity, there’s still an opportunity to come. Register now to get your name on the waitlist. We will be confirming attendees shortly via email. We look forward to seeing you there! https://luma.com/o5disge6

We've got a new preprint, on combining ML and physics-based methods for estimating ligand potency in a data-driven manner, so the ML model takes over once the model is accurate enough for the target. https://lnkd.in/dgGFU9xY

The OMSF Project Playbook by our own James Baggs Eastwood outlines practical approaches to project management across distributed, research-driven teams. It covers topics such as: • Governance structure • Roadmapping • Roles and responsibilities • Communication rhythms • Operational sustainability If you’re thinking about how to structure or scale a technical open-source project, this will be a great resource! https://lnkd.in/gN8rSD8D

Check out this great preprint by Hugo MacDermott-Opeskin, the OpenADMET team, and the participants of their recent blind challenge! https://lnkd.in/gcKb92FE Blind challenges remain one of the most effective ways to evaluate computational methods. This work contributes to ongoing efforts to benchmark ADMET prediction approaches in a transparent and reproducible way. If you’re interested in model validation, benchmarking, or the evolving landscape of ADMET prediction, this is worth a read.

Rosetta’s Megathon 2026 in Puerto Rico starts today! Members of the OMSF community are there, including OMSF’s Rachel Clune, Ph.D. It’s a great opportunity to connect in person with others working on Rosetta’s software suite. For details on the program, schedule, and logistics, see the event page: https://lnkd.in/g_8eAE7n If you’re there in San Juan, feel free to share in the comments.

We’re excited to share the full speaker lineup for the inaugural CoFold Summit in Barcelona. https://lnkd.in/gGZSUKcZ The program brings together researchers and industry leaders working at the forefront of protein co-folding and AI structure prediction. We’re looking forward to a focused day of technical discussion with an exceptional group of speakers. We are now opening sponsorship opportunities for the CoFold Summit. If your organization would like to support the event, we’d be glad to start a conversation.