The platform · end-to-end

What audit-grade means, in practice.

molforge.ai is the audit-grade σ-profile platform. Every file is signed, every cohort is reproducible, every accuracy claim is anchor-validated against the public literature. Three audit tiers match the context of your downstream — same guarantees on each.

What we guarantee

Three quality properties on every molecule we sign

Every .mfsig that leaves our pipeline carries the same three guarantees, audit-checked at write time and verifiable offline by anyone who has the file.

property 1

Charge conservation

The σ-surface integrates to net zero at machine precision on every neutral molecule. This is a hard physical constraint, not a soft target — the file is rejected at sealing time if it breaks.

SHIPPED

property 2

Anchor-validated accuracy

0.85 kcal/mol leave-one-out MAE on the canonical FreeSolv ΔG-hydration anchors. 0.9998 Pearson correlation against the reference σ-profile on the published 84-molecule cohort.

SHIPPED

property 3

Reproducibility & lineage

Same SMILES, same recipe, same .mfsig bit-for-bit — for the lifetime of the published recipe registry. Every derivation event appends to the audit chain, never overwrites.

SHIPPED

What we deliver

A signed .mfsig.json file — yours to keep, verifiable for life

The .mfsig file is the deliverable. No vendor lock-in. No expiring API key. Any consumer with the file can verify its integrity and provenance offline.

schema

.mfsig v0.91.1 · MFFactory

Single JSON file, ~150 KB-1MB (raw σ included). Chemistry, geometry, SCF diagnostics, energies, σ-profile (raw per-segment), σ-moments, Mulliken charges, 4-way provenance stamp, Ed25519 signature — all in one place. v0.92.0 TZVPP regen in flight.

SHIPPED

signing

Ed25519 cryptographic signature

Every .mfsig is signed by molforge.ai signing-key. Public key at /.well-known/mfsig-keys.json. Verify offline with the open mfsig CLI.

SHIPPED

lineage

Git-for-σ-profile

Every derived file (tier upgrade, recipe change) points to its parent SHA-256. The complete history is in the audit_and_trust.lineage block.

SHIPPED

audit

21 CFR Part 11 ready

SHA-256 self-checksum, timestamped events, signer identity, methodology hash. Pass to your QA team as-is.

SHIPPED

How we validate

Three independent validation cohorts, all public

No black-box claims. Every accuracy figure is recomputed from signed .mfsig files we re-release on every version.

100/100

Quality gates PASS · v0.91.1 cohort (0 failures, 0 negative gaps)

0.85

ΔG-hydration LOO MAE · FreeSolv 28 anchors · kcal/mol

0.9998

Pearson r vs reference σ-profile on 84-molecule cohort

≈ 0

∫σ·dA charge conservation · every molecule

Full benchmark methodology and per-molecule numbers — plus the comparison against LVPP DFT, COSMO-SAC, and OpenCOSMO-RS — live on the separate kernels site.

Three ways to use it

Web UI · API · open CLI

Pick what fits — pasting a SMILES on the website, calling the API from your pipeline, or running the open CLI on a folder of legacy files.

web ui

mfsig.com

Paste a SMILES, pick a tier, run. Download the signed .mfsig. Open it in our 3D viewer. Verify it with one click. No install.

SHIPPED

api

api.mfsig.com/v1

REST endpoints for single molecule and async cohort. Webhook delivery for batch jobs. Same signed .mfsig output as the web UI.

SHIPPED

cli

open converter

Free local CLI: round-trip 7 legacy vendor formats (Turbomole, COSMOtherm, ORCA, NwChem, Gaussian, xtb, MolForge CSV) into signed .mfsig. No API key needed for the converter.

SHIPPED

Try it now →API docs →Converter →

Pick a tier

MF1 · MF2 · MF3 · MF4

Four tiers from public-catalog single-molecule to enterprise reference cohorts. All tiers ship the same audit-grade signed .mfsig — what changes is the cohort size, support level, and SLA.

See the factory tiers →