3D LLM Diffusion fk_k8_lam4
This repository is the reproducible release for the fk_k8_lam4 raw
LeMat-GenBench run reported in the project GitHub repository. It releases the
actual generator checkpoint, the MACE formation-energy guidance model, the FK
sampling configuration, all 2,500 generated CIFs, and the GenBench summary.
fk_k8_lam4 is a sampling run name, not a separate neural checkpoint. It
uses v12_multiprop/best.pt with force-kernel (FK) steering: 8 particles,
lambda 4.0, sigma range [0.03, 0.20], and 4 resampling checkpoints.
Released Artifacts
| File or directory | Purpose | SHA256 |
|---|---|---|
best.pt |
v12_multiprop generator checkpoint used by FK |
5995f3086844e8b1ff0d8d76b029f11024b1a319ce10ff186c3f4e003ecf8056 |
mace_eform_mp20_run-7.model |
Formation-energy guidance model used by FK | bf6040a923e22b67add51557c69d0b7f2a3d0b1830280c2a1f914ad72b665001 |
artifacts/prompts.jsonl |
Fixed 2,500 evaluation prompts | 41c7f660585da40e8ab60b5ffdaa619e470cd0edf5da0fb45764bca18fcd4f78 |
artifacts/text_z_bench.pt |
Fixed prompt embeddings | 2b00a3f16cbe1166cc824391df28ae1183126a7853cc189816b22822683bc652 |
evaluation_cifs.tar.gz |
Archive containing all 2,500 raw generated CIFs evaluated by LeMat | 96537fe54dc95248c27c9367d3cf5cc27e9d5e40fbf900327bf6d245931e8e87 |
artifacts/generation_manifest.json |
Exact sampling configuration | See SHA256SUMS |
artifacts/genbench_direct.json |
Formal GenBench result | See SHA256SUMS |
Direct LeMat-GenBench Result
The run uses 2,500 fixed prompts, 100 EDM steps, CFG scale 2.0, s_churn=2.0,
and seed 11. CIFs were submitted without pre-relaxation and evaluated with the
LeMat ORB, MACE, and UMA relaxation ensemble.
| Valid | Unique | Novel | Stable | Metastable | Mean E_hull (eV) | Relaxation displacement RMSE (A) |
|---|---|---|---|---|---|---|
| 86.08% | 84.99% | 79.18% | 4.74% | 29.88% | 0.2981 | 1.1246 |
This direct raw-generator run passes 1 of the 7 project thresholds (novelty).
Relaxation displacement RMSE is LeMat's per-index Cartesian displacement from
the submitted structure to its MLIP-relaxed structure. It is not an RMSD to a
reference crystal structure.
Reproduction Scope
reproducibility/run_fk_generation.sh regenerates the FK sampling protocol
after an MP20-compatible training CSV is supplied. The current sampler derives
empirical atom-count and allowed-element priors from that CSV. The original
MP20 train/validation split and training text embeddings are not redistributed.
The full evaluated CIF pool is included in evaluation_cifs.tar.gz, so the
published GenBench submission can be audited without rerunning generation. The
source snapshot, environment lock, artifact hashes, and provenance are provided
for the inference-side protocol. Retraining v12_multiprop is outside this
release scope.
Source And License
The main implementation and project documentation are at
Richardyangfan78/3D_LLM_Diffusion.
The code and released artifacts are provided under the MIT license in this
repository. Third-party code and dependencies retain their notices in
NOTICE.
Limitations
This is a research candidate-generation run. The direct benchmark result is not DFT validation, does not establish synthesizability, and should not be confused with the separately curated MLIP-relaxed hybrid delivery result.