Add retrained PolyEdit checkpoint and audit artifacts

README.md

@@ -0,0 +1,30 @@
+---
+library_name: pytorch
+tags:
+- polymers
+- property-prediction
+- graph-transformer
+- polyedit
+---
+
+# PolyEdit MIPS-retrained
+
+This is a leakage-controlled retraining of the public MIPS architecture for the eight
+PolyEdit DFT properties: `Egc`, `Egb`, `Eea`, `Ei`, `EPS`, `Nc`, `Xc`, and `Eat`.
+It is **not** a checkpoint released by the MIPS authors. The public repository does not
+include its required MAE or downstream checkpoints, so weights were trained from scratch
+on PolyEdit train components.
+
+The model uses MIPS star-link polymer graphs, complete-graph path features, the 200-D
+molecular-descriptor modality, the 512-D 3D atom-pair modality, and the public
+`KfuseGraphTransformer` with cross-attention fusion. The split contains 1,300 train,
+75 validation, and 953 held-out polymer records with zero connected-component overlap.
+
+The strict target tolerances are much narrower than this retrained evaluator's held-out
+errors. When the true reference targets themselves are scored, only 10.996% fall inside
+the requested tolerance. MIPS-based generation numbers must therefore be presented as
+evaluator hit rates alongside this calibration, not as ground-truth chemical success.
+
+Upstream code: <https://github.com/wjxts/MIPS>
+
+PolyEdit implementation and full metrics: <https://github.com/promotion-kim/POLYEDIT/tree/tsyou/balanced-polymer-baseline-eval>