mfsig.com
Who · why · how

About mfsig.com

One signed file. Every σ-profile. Forever auditable. We bring COSMO-RS into the open, replayable era — and extend it from single molecules to whole formulations.

Mission

Make σ-profile a contract, not a screenshot.

For thirty years, COSMO-RS results have been delivered as PDF reports, vendor-locked binaries, or hand-curated CSVs. Nobody could verify them, replay them, or compose them across labs. We built.mfsig so that every σ-profile is a tamper-evident JSON file — physics inside, SHA-256 outside, open spec, no licence required to read it.

01

Honest before fast

Every benchmark we publish is reproducible from the artefacts we ship. We list our SOTA rank as #6 of 12 on FreeSolv, not #1, because that's where the bias-corrected LOO MAE lands. We don't market 'fast pipeline' — we market 'verifiable σ-profile'.

02

Open spec, paid quality

The .mfsig schema, conversion CLI, and σ-profile reader are open-source. Compute at Pro / Platinum / Reference grade is paid — that's what funds the cohort calibration, audit-pack QA, and reproducibility infrastructure. The format never gets paywalled.

03

From σ¹ to σⁿ

Single molecules today, formulations tomorrow. The strategic arc on the roadmap takes σ-profile from one cavity to multi-component pharmaceutical formulations — the same audit umbrella the whole way up.

What we stand on

Klamt's COSMO-RS — the theory that turned an implicit-solvent cavity into a thermodynamic engine. We didn't invent the σ-profile; we made it reproducibly distributable.
RDKit canonical SMILES — the structural identity layer in every .mfsig is RDKit canonicalised. InChI key (14-char) gives us the cross-database hash.
Pragmatic DFT — validated quantum chemistry for organic and drug-like molecules. We document our biases honestly and ship higher-fidelity refinements where they matter.
Mobley FreeSolv v0.52 — the gold-standard hydration ΔG anchor set. Our calibration is publicly traceable to database.txt SHA 2d13f095713bc39b.
21 CFR Part 11 / ALCOA — the audit framework pharma actually files under. Every .mfsig satisfies attributable, legible, contemporaneous, original, accurate.
Open-source-first — RDKit, PySCF, xtb, Babylon.js, Next.js. Our differentiator isn't a proprietary fork; it's that we run them at audit-grade.