mshuaibi commited on
Commit
6a82c4e
Β·
1 Parent(s): 501eed3

bring back ieea/spin

Browse files
Files changed (2) hide show
  1. app.py +17 -10
  2. content.py +3 -3
app.py CHANGED
@@ -57,8 +57,8 @@ OTHER_EVAL_TYPES = [
57
  "Conformers",
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  "Protonation",
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  "Distance scaling",
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- # "IE_EA",
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- # "Spin gap",
62
  ]
63
 
64
  # All evaluation types for the dropdown
@@ -94,9 +94,9 @@ class LeaderboardData:
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  "Ligand strain": f"{target_data_dir}/ligand_strain_labels.json",
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  "Conformers": f"{target_data_dir}/geom_conformers_labels.json",
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  "Protonation": f"{target_data_dir}/protonation_energies_labels.json",
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- "IE_EA": f"{target_data_dir}/unoptimized_ie_ea_labels.json",
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  "Distance scaling": f"{target_data_dir}/distance_scaling_labels.json",
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- "Spin gap": f"{target_data_dir}/unoptimized_spin_gap_labels.json",
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  }
101
 
102
  self.result_paths = {
@@ -229,6 +229,9 @@ class LeaderboardData:
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  eval_columns = LEADERBOARD_COLUMNS[split]
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  filtered_columns = PRE_COLUMN_NAMES + eval_columns + POST_COLUMN_NAMES
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  df = pd.DataFrame(local_df)
 
 
 
232
  avail_columns = list(df.columns)
233
  missing_columns = list(set(filtered_columns) - set(avail_columns))
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  df[missing_columns] = ""
@@ -253,8 +256,8 @@ LEADERBOARD_COLUMNS = {
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  "Conformers": ["deltaE_mae", "ensemble_rmsd"],
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  "Protonation": ["deltaE_mae", "rmsd"],
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  "Distance scaling": ["lr_ddE_mae", "lr_ddF_mae", "sr_ddE_mae", "sr_ddF_mae"],
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- # "IE_EA": ["deltaE_mae", "deltaF_mae"],
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- # "Spin gap": ["deltaE_mae", "deltaF_mae"],
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  }
259
 
260
  COLUMN_MAPPING = {
@@ -400,16 +403,17 @@ def add_new_eval(
400
 
401
  success_str = f"βœ… Model {model} is successfully evaluated and stored in our database.\nPlease wait an hour and refresh the leaderboard to see your results displayed."
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  yield success_str
403
-
404
  except Exception as e:
405
  print(f"Error during submission: {e}")
406
  yield (
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  f"An error occurred, please open a discussion/issue if you continue to have submission issues.\n{e}"
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  )
409
 
 
410
  def transform_time(date_str):
411
- dt = datetime.strptime(date_str, '%Y-%m-%d-%H:%M')
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- return dt.strftime('%Y-%m-%d')
 
413
 
414
  def create_dataframe_tab(
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  tab_name: str,
@@ -639,7 +643,10 @@ def create_interface() -> gr.Blocks:
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  gr.Markdown("## Evaluations", elem_classes="markdown-text")
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  with gr.Row():
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  create_evaluation_tabs(results_dfs)
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- gr.Markdown("**Overview rankings based on average rank across all evaluations", elem_classes="markdown-text")
 
 
 
643
 
644
  # S2EF Results tabs
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  gr.Markdown("## S2EF", elem_classes="markdown-text")
 
57
  "Conformers",
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  "Protonation",
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  "Distance scaling",
60
+ "IE_EA",
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+ "Spin gap",
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  ]
63
 
64
  # All evaluation types for the dropdown
 
94
  "Ligand strain": f"{target_data_dir}/ligand_strain_labels.json",
95
  "Conformers": f"{target_data_dir}/geom_conformers_labels.json",
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  "Protonation": f"{target_data_dir}/protonation_energies_labels.json",
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+ "IE_EA": f"{target_data_dir}/ieea_labels.json",
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  "Distance scaling": f"{target_data_dir}/distance_scaling_labels.json",
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+ "Spin gap": f"{target_data_dir}/spingap_labels.json",
100
  }
101
 
102
  self.result_paths = {
 
229
  eval_columns = LEADERBOARD_COLUMNS[split]
230
  filtered_columns = PRE_COLUMN_NAMES + eval_columns + POST_COLUMN_NAMES
231
  df = pd.DataFrame(local_df)
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+
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+ # Filter to only show results after 09/2025, keep v1 for record keeping
234
+ df = df[df["Submission date"] > "2025-09"]
235
  avail_columns = list(df.columns)
236
  missing_columns = list(set(filtered_columns) - set(avail_columns))
237
  df[missing_columns] = ""
 
256
  "Conformers": ["deltaE_mae", "ensemble_rmsd"],
257
  "Protonation": ["deltaE_mae", "rmsd"],
258
  "Distance scaling": ["lr_ddE_mae", "lr_ddF_mae", "sr_ddE_mae", "sr_ddF_mae"],
259
+ "IE_EA": ["deltaE_mae", "deltaF_mae"],
260
+ "Spin gap": ["deltaE_mae", "deltaF_mae"],
261
  }
262
 
263
  COLUMN_MAPPING = {
 
403
 
404
  success_str = f"βœ… Model {model} is successfully evaluated and stored in our database.\nPlease wait an hour and refresh the leaderboard to see your results displayed."
405
  yield success_str
 
406
  except Exception as e:
407
  print(f"Error during submission: {e}")
408
  yield (
409
  f"An error occurred, please open a discussion/issue if you continue to have submission issues.\n{e}"
410
  )
411
 
412
+
413
  def transform_time(date_str):
414
+ dt = datetime.strptime(date_str, "%Y-%m-%d-%H:%M")
415
+ return dt.strftime("%Y-%m-%d")
416
+
417
 
418
  def create_dataframe_tab(
419
  tab_name: str,
 
643
  gr.Markdown("## Evaluations", elem_classes="markdown-text")
644
  with gr.Row():
645
  create_evaluation_tabs(results_dfs)
646
+ gr.Markdown(
647
+ "**Overview rankings based on average rank across all evaluations",
648
+ elem_classes="markdown-text",
649
+ )
650
 
651
  # S2EF Results tabs
652
  gr.Markdown("## S2EF", elem_classes="markdown-text")
content.py CHANGED
@@ -7,7 +7,7 @@ INTRODUCTION_TEXT = """
7
 
8
  This space hosts comprehensive leaderboards across different chemical domains including molecules, catalysts, and materials.
9
 
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- *Note: Leaderboards previously hosted on EvalAI (such as [OC20](https://eval.ai/web/challenges/challenge-page/712/overview)) will be migrated here in the future.*
11
 
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  ## 🧬 OMol25
13
 
@@ -26,8 +26,8 @@ This leaderboard evaluates performance on the **Open Molecules 2025 (OMol25)** d
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  - **Conformers:** Identifying the lowest energy conformer
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  - **Protonation:** Energy differences between protonated structures (proxy for pKa prediction)
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  - **Distance Scaling:** Short and long range intermolecular interactions
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- - **(coming soon) IE/EA:** Ionization energy and electron affinity
30
- - **(coming soon) Spin Gap:** Energy differences between varying spin states
31
 
32
  ## πŸ“‹ Getting Started
33
 
 
7
 
8
  This space hosts comprehensive leaderboards across different chemical domains including molecules, catalysts, and materials.
9
 
10
+ *Note: Leaderboards previously hosted on EvalAI (such as [OC20](https://eval.ai/web/challenges/challenge-page/712/overview)) will be migrated here in the near future.*
11
 
12
  ## 🧬 OMol25
13
 
 
26
  - **Conformers:** Identifying the lowest energy conformer
27
  - **Protonation:** Energy differences between protonated structures (proxy for pKa prediction)
28
  - **Distance Scaling:** Short and long range intermolecular interactions
29
+ - **IE/EA:** Ionization energy and electron affinity
30
+ - **Spin Gap:** Energy differences between varying spin states
31
 
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  ## πŸ“‹ Getting Started
33