Maria Castellanos
commited on
Commit
Β·
d1f7806
1
Parent(s):
2be70e9
Small changes to about tab
Browse files- app.py +15 -9
- requirements.txt +2 -1
- utils.py +2 -0
app.py
CHANGED
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@@ -66,7 +66,7 @@ def update_current_dataframe():
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logger.info("Fetching latest dataset for leaderboard...")
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current_df = fetch_dataset_df()
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logger.debug(f"Dataset version updated")
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time.sleep(
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threading.Thread(target=update_current_dataframe, daemon=True).start()
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@@ -138,11 +138,13 @@ with gr.Blocks(title="OpenADMET ADMET Challenge", fill_height=False,
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- Mouse Gastrocnemius Muscle Binding (**MGMB**): % Unbound
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Find more information about these endpoints on our [blog](https://openadmet.ghost.io/openadmet-expansionrx-blind-challenge/).
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## β
How to Participate
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1. **Register**: Create an account with Hugging Face.
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@@ -166,12 +168,15 @@ with gr.Blocks(title="OpenADMET ADMET Challenge", fill_height=False,
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| Caco-2 Permeability Papp A>B | 10^-6 cm/s | float | Caco-2 Permeability Papp A>B |
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| MPPB | % Unbound | float | Mouse Plasma Protein Binding |
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| MBPB | % Unbound | float | Mouse Brain Protein Binding |
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| MGMB
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You can download the training data from the [Hugging Face dataset](https://huggingface.co/datasets/openadmet/openadmet-challenge-train-data).
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The test set will remained blinded until the challenge submission deadline. You will be tasked with predicting the same set of ADMET endpoints for the test set molecules.
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The training and blinded test set will also be made available on the [CDD Vault](https://www.collaborativedrug.com/). An account to access the CDD Vault can be requested by
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Note that by joining the Vault, your account will be visible to other participants, so this option is **not recommended for those wishing to remain anonymous.**
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## π Evaluation
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The challenge will be judged based on the following criteria:
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- We welcome submissions of any kind, including machine learning and physics-based approaches. You can also employ pre-training approaches as you see fit,
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@@ -183,7 +188,8 @@ with gr.Blocks(title="OpenADMET ADMET Challenge", fill_height=False,
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- The endpoints will be judged individually by mean absolute error (**MAE**), while an overall leaderboard will be judged by the macro-averaged relative absolute error (**MA-RAE**).
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- For endpoints that are not already on a log scale (e.g LogD) they will be transformed to log scale to minimize the impact of outliers on evaluation.
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- We will estimate errors on the metrics using bootstrapping and use the statistical testing workflow outlined in [this paper](https://chemrxiv.org/engage/chemrxiv/article-details/672a91bd7be152b1d01a926b) to determine if model performance is statistically distinct.
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- **September 16:** Challenge announcement
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- **October 14:** Second announcement and sample data release
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- **October 27:** Challenge starts
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logger.info("Fetching latest dataset for leaderboard...")
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current_df = fetch_dataset_df()
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logger.debug(f"Dataset version updated")
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time.sleep(60) # Check for updates every 60 seconds
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threading.Thread(target=update_current_dataframe, daemon=True).start()
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- Mouse Gastrocnemius Muscle Binding (**MGMB**): % Unbound
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Find more information about these endpoints on our [blog](https://openadmet.ghost.io/openadmet-expansionrx-blind-challenge/).
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**UPDATE:** The Challenge is now live! Data available at the following Hugging Face Datasets
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- Training: https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-train-data
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- Test: https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-test-data-blinded
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You can also watch a [Webinar](https://www.youtube.com/watch?v=9v0Ej_FL6k0) where we introduce the challenge, hosted by [Collaborative Drug Discovery (CDD)](https://www.collaborativedrug.com/).
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## β
How to Participate
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1. **Register**: Create an account with Hugging Face.
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| Caco-2 Permeability Papp A>B | 10^-6 cm/s | float | Caco-2 Permeability Papp A>B |
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| MPPB | % Unbound | float | Mouse Plasma Protein Binding |
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| MBPB | % Unbound | float | Mouse Brain Protein Binding |
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| MGMB | % Unbound | float | Mouse Gastrocnemius Muscle Binding |
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You can download the training data from the [Hugging Face dataset](https://huggingface.co/datasets/openadmet/openadmet-challenge-train-data).
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+
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The test set will remained blinded until the challenge submission deadline. You will be tasked with predicting the same set of ADMET endpoints for the test set molecules.
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+
The training and blinded test set will also be made available on the [CDD Vault](https://www.collaborativedrug.com/). An account to access the CDD Vault can be requested by filling out this [form](https://forms.gle/KiviZ7AaGcuqtrwH8, which can also be used to request access to some other tools.
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Note that by joining the Vault, your account will be visible to other participants, so this option is **not recommended for those wishing to remain anonymous.**
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+
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## π Evaluation
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The challenge will be judged based on the following criteria:
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- We welcome submissions of any kind, including machine learning and physics-based approaches. You can also employ pre-training approaches as you see fit,
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- The endpoints will be judged individually by mean absolute error (**MAE**), while an overall leaderboard will be judged by the macro-averaged relative absolute error (**MA-RAE**).
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- For endpoints that are not already on a log scale (e.g LogD) they will be transformed to log scale to minimize the impact of outliers on evaluation.
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- We will estimate errors on the metrics using bootstrapping and use the statistical testing workflow outlined in [this paper](https://chemrxiv.org/engage/chemrxiv/article-details/672a91bd7be152b1d01a926b) to determine if model performance is statistically distinct.
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## π
**Timeline**:
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- **September 16:** Challenge announcement
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- **October 14:** Second announcement and sample data release
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- **October 27:** Challenge starts
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requirements.txt
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@@ -5,4 +5,5 @@ gradio-leaderboard
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plotly
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scipy
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scikit-learn
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loguru
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plotly
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scipy
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scikit-learn
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loguru
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statsmodels
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utils.py
CHANGED
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@@ -11,6 +11,8 @@ def make_user_clickable(name: str):
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link =f'https://huggingface.co/{name}'
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return f'<a target="_blank" href="{link}" style="color: var(--link-text-color); text-decoration: underline;text-decoration-style: dotted;">{name}</a>'
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def make_tag_clickable(tag: str):
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return f'<a target="_blank" href="{tag}" style="color: var(--link-text-color); text-decoration: underline;text-decoration-style: dotted;">link</a>'
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def fetch_dataset_df():
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link =f'https://huggingface.co/{name}'
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return f'<a target="_blank" href="{link}" style="color: var(--link-text-color); text-decoration: underline;text-decoration-style: dotted;">{name}</a>'
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def make_tag_clickable(tag: str):
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if tag is None:
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return "Not submitted"
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return f'<a target="_blank" href="{tag}" style="color: var(--link-text-color); text-decoration: underline;text-decoration-style: dotted;">link</a>'
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def fetch_dataset_df():
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