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

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TsumiNa merged 41 commits into

refine-demo-plots

May 25, 2026

Commits on May 23, 2026

feat(model): per-class weights for the classification loss

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refactor(data): use Composition.formula as the canonical composition key

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feat(demo): material_type rebalance + plot refinements + 5-epoch smoke

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feat(model): class_target_weight in optimize_latent

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feat(demo): inverse design toward QC (primary) + fixed tail task order

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feat(model): cycle_consistency_weight in optimize_latent (latent space)

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feat(demo): cycle-consistency wiring + checkpoint save + --inverse-only mode

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feat(scripts): independent finetune + eval scripts for inverse-design comparison

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feat(model): per-element constraints in optimize_composition

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refactor(model): symbol-based per-element constraints for optimize_composition

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feat(scripts): paper-grade inverse-design comparison + baseline config

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refactor(inverse-design): rename penalty params, add seed_blend, element-system seed dedup

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fix(inverse-design): address PR #18 reviews (P1 hard-lock, P2 finetune freeze + class_weights buffer)

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refactor(inverse-design): intuitive [0,1] knobs (ae_align_scale, diversity_scale) + raw-data dumps + plan doc

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feat(inverse-design): preview-run config + finetune fix for KR tail

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feat(continual-rehearsal): per-step pred parquet + per-step ckpt + unified run folder

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feat(continual-rehearsal-full): formal-run runner + 8-config inverse design

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feat(inverse-design): three-scenario orchestrator + per-scenario layout

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style(inverse-design): heatmap discovered-elements label — bold + orange, drop underline

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feat(paper_inverse_comparison): emit element_frequency_heatmap.png inside run()

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fix(paper_inverse_comparison): turn off grid in element-frequency heatmap

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fix(continual-rehearsal): address code-review items #1-#7 in one pass

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feat(paper_inverse_comparison): seed → optimised composition mapping plot

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fix(continual-rehearsal-full): drop_last on train loader to avoid BatchNorm1d size-1 batch crash

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feat(paper_inverse_comparison): seed→optimised plot refinement + latent paths

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feat(paper_inverse_comparison): QC vs secondary-property scatter plot

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docs(figures): side-by-side overview of the two inverse-design algorithms

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docs: inverse-design algorithms reference (loss + design intent)

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feat(inverse-design): extend ALLOY_PALETTE with the Hf-Pt 5d TM row (41 -> 48 elements)

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docs: QC inverse-design study summary (8 headline messages)

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feat(paper-inverse-comparison): show seed baselines in qc_vs_secondary scatter

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Commits on May 24, 2026

Commits on May 25, 2026