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app.py
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@@ -21,7 +21,33 @@ data_path = os.path.join(base_path, 'data')
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checkpoint_path = os.path.join(base_path, 'checkpoints/lpo/cv2_test_fold6_1402/model_updated.t7')
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device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
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st.set_page_config(
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st.title('HyperDTI: Robust Task-Conditioned Modeling of Drug-Target Interactions\n')
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st.markdown('')
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checkpoint_path = os.path.join(base_path, 'checkpoints/lpo/cv2_test_fold6_1402/model_updated.t7')
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device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
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st.set_page_config(
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page_title='HyperDTI',
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layout='centered',
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menu_items={
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'Paper': 'https://openreview.net/forum?id=dIX34JWnIAL',
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'GitHub': 'https://https://github.com/ml-jku/hyper-dti',
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'Contact': 'mailto:[email protected]',
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'About':
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'''
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# HyperDTI
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HyperNetworks have been established as an effective technique to achieve fast adaptation of parameters for
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neural networks. Recently, HyperNetwork predictions conditioned on descriptors of tasks have improved
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multi-task generalization in various domains, such as personalized federated learning and neural architecture
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search. Especially powerful results were achieved in few- and zero-shot settings, attributed to the increased
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information sharing by the HyperNetwork. With the rise of new diseases fast discovery of drugs is needed which
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requires models that are able to generalize drug-target interaction predictions in low-data scenarios.
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In this work, we propose the HyperPCM model, a task-conditioned HyperNetwork approach for the problem of
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predicting drug-target interactions in drug discovery. Our model learns to generate a QSAR model specialized on
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a given protein target. We demonstrate state-of-the-art performance over previous methods on multiple
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well-known benchmarks, particularly in zero-shot settings for unseen protein targets. This app demonstrates the
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model as a retrieval task of the top-k most active drug compounds predicted for a given query target.
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'''
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}
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)
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st.title('HyperDTI: Robust Task-Conditioned Modeling of Drug-Target Interactions\n')
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st.markdown('')
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