NexaMat Final Public Evidence Summary
This report is the public, sanitized evidence record for the archived NexaMat release. It contains aggregate scientific results and artifact-integrity information only. Private storage locations, infrastructure identifiers, experiment-control commands, account URLs, and internal dataset fingerprints are intentionally omitted.
Scope And Claims
NexaMat is released as a compact native inorganic crystal candidate generator. It demonstrated useful static validity and novelty across a six-profile non-alloy panel. It also produced isolated low-hull candidates in one bounded historical test, but did not demonstrate repeatable high-yield metastable or M.S.U.N. generation.
The full documented stack contains 4,061,859 parameters. The separately published V78 state is the recovered diffusion-decoder artifact, not the full encoder-decoder stack; its manifest reports 594,340 serialized parameter elements across 41 tensors.
Static Native Evidence
All rows below are native/no-repair diagnostic outputs. Profile gates differ, so accepted counts should be interpreted within each profile rather than as a single shared leaderboard.
| Profile | Raw candidates | Accepted | LeMat-radius valid | Strict geometry | Novelty |
|---|---|---|---|---|---|
| SSB regression | 1,440 | 513 | 35.7% | 60.4% | 100.0% |
| Battery ionics | 1,248 | 411 | 33.1% | 60.3% | 100.0% |
| Oxide catalysts | 1,584 | 424 | 26.8% | 59.7% | 100.0% |
| Halides/chalcogenides | 2,688 | 436 | 16.3% | 55.1% | 100.0% |
| Semiconductors | 672 | 256 | 38.1% | 65.0% | 100.0% |
| Broad inorganic | 2,688 | 242 | 9.0% | 55.1% | 100.0% |
The plots in figures/ visualize these measured counts and rates without
introducing a composite readiness score.
Stability Evidence
These cohorts were produced at different stages and are not interchangeable. The individual low-hull values are examples, not cohort averages or a reproducible production-rate claim.
| Evidence cohort | Pool | Strict convergence | Mean evaluated hull | M.S.U.N. evidence | Interpretation |
|---|---|---|---|---|---|
| Broad stability screen | 512 | 58/512 | 1.2330 eV/atom | 0 | Broad-screen failure |
| Historical bounded screen | 64 | 3/64 | 0.8750 eV/atom | 2/64 | Partial support; low reliability |
| Follow-up force-basin screen | 64 | 4/64 | 0.8165 eV/atom | 2/64 reported | Directional improvement; recurrence not established |
The historical bounded screen included individual candidates at 0.1786 and 0.1837 eV/atom. These values show that the model reached the low-hull region on isolated samples. They do not establish that typical output lies near 0.18 eV/atom. The intended metastable-yield target was 25-50%; the historical 2/64 result was materially below it.
Mechanism Evidence
The final research phase separated representation quality from controller quality:
| Metric | Result | Reading |
|---|---|---|
| True-label stability ROC-AUC | 0.70845 | Representation gate passed |
| Minimum balanced accuracy | 0.60048 | Representation gate passed |
| Held-out force MAE | 0.35973 eV/A | Controller gate failed |
| Held-out force cosine | 0.23114 | Controller gate failed |
| Coordinate/lattice/pair contraction | Negative | Controller gate failed |
| Frozen physical-field force cosine | 0.75450 | Strong frozen baseline |
| Frozen physical-field force MAE | 0.05728 eV/A | Strong frozen baseline |
The evidence supports a specific conclusion: the model learned useful stability-related representations and local physical signals, but the trained actuator did not reliably convert those signals into globally improving native rollouts across domains. Later residual experiments did not improve the frozen physical-field baseline.
Limitations
- No shared-protocol SOTA comparison is claimed.
- The stability cohorts differ in selection and stage, so trends are directional rather than a single calibrated production estimate.
- The 2/64 historical M.S.U.N. result was not reproduced enough times to claim a stable rate.
- Alloys/intermetallics, organics, MOFs, polymers, and molecular crystals are outside the qualified panel.
- Generated candidates require independent relaxation, hull evaluation, and expert review before scientific or synthesis decisions.
Release Decision
The project is archived and on ice indefinitely because the metastability campaign consumed substantial time and compute without establishing the desired reliability. This is not a claim that the model is useless: it remains a compact, novel, static-valid candidate generator with partial low-hull support. The public release preserves that useful state while keeping the scientific limitations explicit.