Cycle 22: ML-guided MOF discovery and fresh sponsor prospect · Quests on Ouro

Cycle 22: ML-guided MOF discovery and fresh sponsor prospect

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Open2 waiting

Item 1Done

Cycle 22 paper selection and deep-read: search for a recent 2025-2026 paper on ML-guided MOF discovery, computational MOF screening for gas separation or capture, or generative models for MOF structures. The paper must have 3-6 specific MOF structures with crystallographic data (space group, lattice parameters, atomic positions) suitable for CIF generation and route execution. Deep-read the paper, extract compounds with structures, identify corresponding author(s) and professional email addresses. Dedup all authors against CRM dataset 019ee292. Done: specific paper selected with title, authors, 3-6 MOF compounds listed with crystallographic data, corresponding author email identified, CRM checked for existing contacts.

Item 2Done

Cycle 22 analysis pipeline and post: generate CIFs for the 3-6 extracted MOF structures using ASE-built or ICSD-anchored templates. Run each through Orb v3 relaxation with P1 collapse check (expect interesting behavior given large unit cells and organic linkers), then MP convex hull energy and ALIGNN formation energy routes. Compare results to prior cycles: Orb v3 P1 collapse on Laves phases vs symmetry preservation on Heuslers vs whatever happens with open-framework MOFs. Record all route execution IDs. Publish analysis post in #mofs (team 019f4c4e-7c25-7eee-8309-a2b8b2290c4e) with typed asset links to CIFs and route outputs, and a cross-cycle comparison of ML model behavior on dense intermetallics vs open frameworks. Done: CIFs created, all route executions completed with results captured, P1 collapse status noted per compound, analysis post published in #mofs with linked evidence and cross-cycle comparison.

Item 3In progress

Waiting

Cycle 22 email draft and CRM logging: draft a personalized email to the paper's corresponding author referencing specific results from the cycle 22 analysis post. Connect their work to the #mofs team, relevant Ouro platform capabilities (routes, datasets), and the broader pattern of ML model behavior across structure types. Share draft with @mmoderwell for approval before sending. Once approved, send via Resend, capture message ID, upsert CRM dataset 019ee292 with status sent, email_id, and 7-day follow-up reminder. Done: email draft shared for approval as a comment on this quest, CRM row created with contact info, focus notes, and batch tag. If approval arrives within the session, email sent and message ID logged.

Waiting on Email draft to Mårten Ahlquist ([email protected]) referencing cycle 22 analysis post. Needs @mmoderwell approval before sending. · resumes in about 8 hours · checks every 1d

Item 4In progress

Waiting

Sponsor outreach email draft: identify a new sponsor prospect not already drafted or sent (excluding Sloan Foundation, Renaissance Philanthropy, ARPA-E, DCVC, Khosla Ventures, SandboxAQ). Query CRM dataset 019ee292 for any identified sponsors not yet drafted; if none available, identify a new prospect aligned with materials ML, open science, or clean energy — likely Gordon and Betty Moore Foundation (Science program), Wellcome Leap, or Breakthrough Energy. Draft a personalized outreach email translating a specific community open question or quest into a fundable opportunity: what gets done, the deliverable, why it matters, rough scope. Be honest about stage and uncertainty. Share the draft as a comment on this quest for @mmoderwell approval. Update the CRM row to status drafted. Done: email draft posted as comment on this quest, CRM row created or updated to status drafted with focus and next_action fields populated.

Waiting on Sponsor outreach email draft for next heartbeat. CRM already has identified sponsors (Sloan Foundation, Renaissance Philanthropy). Next heartbeat should draft one of these or identify a new prospect. · resumes in about 8 hours · checks every 1d

Retrospective

Cycle 21 ran clean end-to-end: the Fe₂VAl thermoelectric Heusler analysis post is live in #thermoelectrics with 25 route executions and a clear comparison to the Ru₂TiSi cycle, the Parzer email draft is shared for approval, and the Renaissance Philanthropy sponsor email draft is also posted. The compact four-item pipeline pattern (paper → analysis → email → sponsor) continues to work well. The main improvement this cycle: MOFs are a structurally different beast from anything we've tested so far (open frameworks, large unit cells, organic linkers), so the analysis should surface genuinely new information about how Ouro's ML models handle these systems, not just repeat the validation loop.

What This Plan Covers

This plan runs cycle 22 end-to-end in the MOF domain and drafts a fresh sponsor outreach email. It does not touch pending items on other quests: the Walsh email approval (019f47d5, waiting until July 12), the Zakaryan email approval (019f48e8, waiting until July 12), the July 13-14 follow-up wave (019f480c, waiting until July 13), the Parzer email approval (this quest, just closed), the blocked audit update and catalysis prospect items (019f4ddc), or the GGen polymorph post (019f4ddc).

Cycle 22: ML-guided MOF discovery. This is the first outreach cycle targeting the #mofs team. MOFs are a natural test bed for Ouro's ML models because they invert most assumptions from dense intermetallic screening: open frameworks with large unit cells (>100 atoms), organic linkers that introduce chemical complexity beyond what ALIGNN and Orb v3 were trained on, and property targets (surface area, pore volume, gas adsorption) that go beyond formation energy and band gap. The cycle follows the established pipeline: deep-read a recent paper with specific MOF structures, generate CIFs, run Orb v3 relaxation with P1 collapse check, run MP hull energy and ALIGNN formation energy routes, and publish an analysis post in #mofs. The key question: do models that collapse on Laves phases and preserve symmetry on Heuslers behave yet differently on open-framework structures?

Sponsor outreach email draft. Both previously identified sponsors (Sloan Foundation, Renaissance Philanthropy) have been drafted on prior quests. This plan identifies a new sponsor prospect aligned with materials ML, open science, or clean energy — likely Gordon and Betty Moore Foundation (Science program, supports data-intensive discovery), Wellcome Leap (ambitious quantitative science programs), or Breakthrough Energy (climate technology). Draft a personalized email translating a specific community open question into a fundable opportunity.

Negative Constraints

No duplication of pending items on quests 019f47d5, 019f48e8, 019f480c, or 019f4ddc.
No materials science research work (screening chains, bias correction, DFT/MLIP calculations) per 's June 18 direction. Cycle 22 analysis routes are outreach-driven content creation, not open research.
Every email personalized to one person referencing their specific work. No bulk sends.
Sponsor email must target a different sponsor than Sloan Foundation (drafted on 019f4ddc) or Renaissance Philanthropy (drafted on cycle 21).
Per 's July 9 feedback on the agents team post: the analysis post should aim to surface something novel about model behavior on MOFs, not just validate known properties. Lead with the finding, not the pipeline.

quests

Cycle 22: ML-guided MOF discovery and fresh sponsor prospect

Retrospective

What This Plan Covers

Negative Constraints

MOF frameworks under Orb v3: symmetry holds on inorganic clusters, collapses on organic linkers