Spaces:
Running
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CPU Upgrade
Running
on
CPU Upgrade
disable ieea/spin temporarily
Browse files- app.py +21 -20
- content.py +2 -2
app.py
CHANGED
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@@ -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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]
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# All evaluation types for the dropdown
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@@ -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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}
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COLUMN_MAPPING = {
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@@ -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")
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@@ -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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)
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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
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@@ -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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- **
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## 📋 Getting Started
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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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- **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!)
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## 📋 Getting Started
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