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Inverse design — paper-grade comparison + plot pass + per-element constraints #18

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Merged
TsumiNa merged 41 commits into from
May 25, 2026
Merged

Inverse design — paper-grade comparison + plot pass + per-element constraints #18

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62b8b0f
feat(model): per-class weights for the classification loss
TsumiNa May 22, 2026
83db854
refactor(data): use Composition.formula as the canonical composition key
TsumiNa May 22, 2026
38b84b3
feat(demo): material_type rebalance + plot refinements + 5-epoch smoke
TsumiNa May 22, 2026
7117b2b
feat(model): class_target_weight in optimize_latent
TsumiNa May 22, 2026
b630ae5
feat(demo): inverse design toward QC (primary) + fixed tail task order
TsumiNa May 22, 2026
9fd3969
feat(model): cycle_consistency_weight in optimize_latent (latent space)
TsumiNa May 23, 2026
2fe7198
feat(demo): cycle-consistency wiring + checkpoint save + --inverse-on…
TsumiNa May 23, 2026
6778be9
feat(scripts): independent finetune + eval scripts for inverse-design…
TsumiNa May 23, 2026
5b6a4a6
feat(model): per-element constraints in optimize_composition
TsumiNa May 23, 2026
92318e2
refactor(model): symbol-based per-element constraints for optimize_co…
TsumiNa May 23, 2026
5f20951
feat(scripts): paper-grade inverse-design comparison + baseline config
TsumiNa May 23, 2026
6004432
refactor(inverse-design): rename penalty params, add seed_blend, elem…
TsumiNa May 23, 2026
b2741f0
fix(inverse-design): address PR #18 reviews (P1 hard-lock, P2 finetun…
TsumiNa May 23, 2026
26862c3
refactor(inverse-design): intuitive [0,1] knobs (ae_align_scale, dive…
TsumiNa May 23, 2026
bea820a
feat(inverse-design): preview-run config + finetune fix for KR tail
TsumiNa May 23, 2026
296f30c
feat(continual-rehearsal): per-step pred parquet + per-step ckpt + un…
TsumiNa May 23, 2026
662bc71
feat(continual-rehearsal-full): formal-run runner + 8-config inverse …
TsumiNa May 23, 2026
bd06884
feat(inverse-design): three-scenario orchestrator + per-scenario layout
TsumiNa May 23, 2026
66dfe6e
style(inverse-design): heatmap discovered-elements label — bold + ora…
TsumiNa May 23, 2026
746f6fc
feat(paper_inverse_comparison): emit element_frequency_heatmap.png in…
TsumiNa May 23, 2026
cde05e1
fix(paper_inverse_comparison): turn off grid in element-frequency hea…
TsumiNa May 23, 2026
ad3bc98
fix(continual-rehearsal): address code-review items #1-#7 in one pass
TsumiNa May 23, 2026
629efb5
feat(paper_inverse_comparison): seed → optimised composition mapping …
TsumiNa May 23, 2026
427ab63
fix(continual-rehearsal-full): drop_last on train loader to avoid Bat…
TsumiNa May 23, 2026
8e7f9a5
feat(paper_inverse_comparison): seed→optimised plot refinement + late…
TsumiNa May 23, 2026
162b8d8
feat(paper_inverse_comparison): QC vs secondary-property scatter plot
TsumiNa May 23, 2026
a7a873b
docs(figures): side-by-side overview of the two inverse-design algori…
TsumiNa May 23, 2026
25ae843
docs: inverse-design algorithms reference (loss + design intent)
TsumiNa May 23, 2026
254f944
feat(inverse-design): extend ALLOY_PALETTE with the Hf-Pt 5d TM row (…
TsumiNa May 23, 2026
8c848a8
docs: QC inverse-design study summary (8 headline messages)
TsumiNa May 23, 2026
f791b64
feat(paper-inverse-comparison): show seed baselines in qc_vs_secondar…
TsumiNa May 23, 2026
934c026
feat(continual-rehearsal-full): emit qc_vs_secondary_scatter + seed_t…
TsumiNa May 24, 2026
0ecd1fe
fix: address PR #18 review (requires_grad leak, validators, dedup dri…
TsumiNa May 24, 2026
069db33
docs: align README + ARCHITECTURE with current code (deposit removed,…
TsumiNa May 24, 2026
80acd2a
Refactor inverse design integration and enhance element frequency hea…
TsumiNa May 24, 2026
8041b71
feat(inverse-design): per-step optimisation trajectory + static plot …
TsumiNa May 24, 2026
28ce14a
docs(qc-inverse-summary): add headline #8 — per-step trajectory dynam…
TsumiNa May 24, 2026
11b43d9
docs: integration note for trajectory plotting module
TsumiNa May 24, 2026
fb7f876
docs(trajectory-integration): add 'where it lives + why' + worked con…
TsumiNa May 24, 2026
5dee1dc
feat(trajectories): seed composition in titles + per-seed default-on …
TsumiNa May 25, 2026
e02211a
docs: inverse-design code map + extension notes (handoff for future s…
TsumiNa May 25, 2026
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469 changes: 233 additions & 236 deletions ARCHITECTURE.md
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259 changes: 0 additions & 259 deletions ARCHITECTURE_CLEANUP_FINAL.md
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