hide test_set_std_key from <Select /> in Per-Element Model Error Heatmaps on /models page

update preprint: import and display some commented out figures in closing EDA SI section (too lazy to fix in prev PR)

Author: janosh

matbench_discovery/__init__.py

@@ -11,6 +11,7 @@
 import matplotlib.pyplot as plt
 import plotly.express as px
 import plotly.io as pio
+import pymatviz  # noqa: F401
 
 from matbench_discovery.enums import (  # noqa: F401
     Key,
@@ -22,8 +23,8 @@
     Task,
 )
 
-pkg_name = "matbench-discovery"
-direct_url = Distribution.from_name(pkg_name).read_text("direct_url.json") or "{}"
+PKG_NAME = "matbench-discovery"
+direct_url = Distribution.from_name(PKG_NAME).read_text("direct_url.json") or "{}"
 pkg_is_editable = json.loads(direct_url).get("dir_info", {}).get("editable", False)
 
 PKG_DIR = os.path.dirname(__file__)
@@ -70,16 +71,15 @@
 # --- start global plot settings
 px.defaults.labels = Quantity.dict() | Model.dict()
 
-
 global_layout = dict(
     paper_bgcolor="rgba(0,0,0,0)",
     font_size=13,
     # increase legend marker size and make background transparent
     legend=dict(itemsizing="constant", bgcolor="rgba(0, 0, 0, 0)"),
 )
 pio.templates["global"] = dict(layout=global_layout)
-pio.templates.default = "plotly_dark+global"
-px.defaults.template = "plotly_dark+global"
+pio.templates.default = "pymatviz_dark+global"
+px.defaults.template = "pymatviz_dark+global"
 
 # https://github.com/plotly/Kaleido/issues/122#issuecomment-994906924
 # when seeing MathJax "loading" message in exported PDFs,

matbench_discovery/plots.py

@@ -636,7 +636,7 @@ def cumulative_metrics(
         # sort targets by model ranking
         each_true = e_above_hull_true.loc[each_pred.index]
 
-        true_pos_cum, false_neg_cum, false_pos_cum, true_neg_cum = map(
+        true_pos_cum, false_neg_cum, false_pos_cum, _true_neg_cum = map(
             np.cumsum, classify_stable(each_true, each_pred, stability_threshold)
         )
 

scripts/model_figs/make_hull_dist_box_plot.py

@@ -47,9 +47,9 @@
     label.set_y(label.get_position()[1] - 0.05)
 
 
-# %%
+# %% take only 1_000 samples for speed (should not be used only for inspection)
 px.violin(
-    df_each_err[models].melt(),
+    df_each_err[models].sample(1_000).melt(),
     x="variable",
     y="value",
     color="variable",

scripts/model_figs/per_element_errors.py

@@ -28,7 +28,7 @@
 
 
 # %%
-test_subset = globals().get("test_subset", TestSubset.full)
+test_subset = globals().get("test_subset", TestSubset.uniq_protos)
 
 if test_subset == TestSubset.uniq_protos:
     df_preds = df_preds.query(Key.uniq_proto)

site/src/app.d.ts

@@ -8,25 +8,23 @@ declare module '*package.json' {
   export default pkg
 }
 
-// model metadata files
 declare module 'models/*.yml' {
-  const data: import('$lib').ModelMetadata
+  const data: import('$lib/model-metadata').ModelMetadata
   export default data
-}
+} // model metadata files
 
-// paper metadata
 declare module '*citation.cff' {
   const data: import('$lib').Citation
   export = data
-}
+} // paper metadata
 
 declare module '*references.yaml' {
   export const references: import('$lib').Reference[]
-}
+} // paper references (auto-exported by Zotero)
 
 declare module '*model-metadata-schema.yml' {
   export const ModelMetadata: import('$lib/model-metadata').ModelMetadata
-}
+} // model metadata schema
 
 declare module '*element-counts.json' {
   const map: Record<string, number>