mshuaibi commited on
Commit
cd27a4b
·
1 Parent(s): 1da8384

disable ieea/spin temporarily

Browse files
Files changed (2) hide show
  1. app.py +21 -20
  2. content.py +2 -2
app.py CHANGED
@@ -56,9 +56,9 @@ OTHER_EVAL_TYPES = [
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  "Ligand strain",
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  "Conformers",
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  "Protonation",
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- "IE_EA",
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  "Distance scaling",
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- "Spin gap",
 
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  ]
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  # All evaluation types for the dropdown
@@ -252,9 +252,9 @@ LEADERBOARD_COLUMNS = {
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  "Ligand strain": ["strain_energy_mae", "global_min_rmsd"],
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  "Conformers": ["deltaE_mae", "ensemble_rmsd"],
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  "Protonation": ["deltaE_mae", "rmsd"],
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- "IE_EA": ["deltaE_mae", "deltaF_mae"],
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  "Distance scaling": ["lr_ddE_mae", "lr_ddF_mae", "sr_ddE_mae", "sr_ddF_mae"],
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- "Spin gap": ["deltaE_mae", "deltaF_mae"],
 
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  }
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  COLUMN_MAPPING = {
@@ -639,6 +639,7 @@ 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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  # S2EF Results tabs
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  gr.Markdown("## S2EF", elem_classes="markdown-text")
@@ -663,22 +664,22 @@ def create_interface() -> gr.Blocks:
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  submission_result,
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  ) = create_submission_interface()
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- submit_button.click(
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- add_new_eval,
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- [
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- file_output,
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- eval_type,
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- organization,
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- model_name_textbox,
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- model_url,
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- paper_url,
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- energy_conserving,
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- mail,
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- dataset,
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- additional_info,
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- ],
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- submission_result,
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- )
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  return demo
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  "Ligand strain",
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  "Conformers",
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  "Protonation",
 
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  "Distance scaling",
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+ # "IE_EA",
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+ # "Spin gap",
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  ]
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  # All evaluation types for the dropdown
 
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  "Ligand strain": ["strain_energy_mae", "global_min_rmsd"],
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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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  }
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  COLUMN_MAPPING = {
 
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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("**Overall rankings based on average rank across all evaluations", elem_classes="markdown-text")
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  # S2EF Results tabs
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  gr.Markdown("## S2EF", elem_classes="markdown-text")
 
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  submission_result,
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  ) = create_submission_interface()
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+ # submit_button.click(
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+ # add_new_eval,
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+ # [
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+ # file_output,
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+ # eval_type,
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+ # organization,
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+ # model_name_textbox,
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+ # model_url,
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+ # paper_url,
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+ # energy_conserving,
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+ # mail,
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+ # dataset,
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+ # additional_info,
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+ # ],
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+ # submission_result,
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+ # )
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  return demo
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content.py CHANGED
@@ -25,9 +25,9 @@ This leaderboard evaluates performance on the **Open Molecules 2025 (OMol25)** d
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  - **Ligand Strain:** Ligand-strain energy crucial for understanding protein-ligand binding
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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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- - **IE/EA:** Ionization energy and electron affinity
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  - **Distance Scaling:** Short and long range intermolecular interactions
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- - **Spin Gap:** Energy differences between varying spin states
 
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  ## 📋 Getting Started
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25
  - **Ligand Strain:** Ligand-strain energy crucial for understanding protein-ligand binding
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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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+ - **IE/EA:** Ionization energy and electron affinity (coming soon!)
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+ - **Spin Gap:** Energy differences between varying spin states (coming soon!)
31
 
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  ## 📋 Getting Started
33