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Cheminformatics
Life Sciences
Bioactivity
Chemistry Integrated deployment Life science Logistic regression Machine learning Molecular fingerprints Naive bayes Parameter optimization
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    Workflow
    Machine Learning Chemistry
    Life Sciences Cheminformatics Machine Learning
    +1
    This workflow snippet demonstrates how to train a bioactivity model using chemical structures. From the chemical structure we gen…
    knime > Workflow Snippets > Machine Learning Chemistry
    1
    knime
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    Workflow
    Model Selection with Integrated Deployment
    Chemistry Naive bayes Random forest
    +11
    This workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the c…
    knime > Life Sciences > Events > 2020_10_Integrated_Deployment_In_Action_Webinar > Model Selection with Integrated Deployment
    1
    knime
  3. Go to item
    Workflow
    Model Selection with Integrated Deployment
    Chemistry Naive bayes Random forest
    +11
    This workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the c…
    knime > Education > Courses > L4-CA Machine Learning for Chemical Applications > Exercises > 02_Hyperparameter Optimization
    0
    knime
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    Workflow
    Model Selection with Integrated Deployment
    Chemistry Naive bayes Random forest
    +11
    This workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the c…
    knime > Education > Courses > L4-CA Machine Learning for Chemical Applications > Solutions > 02_Hyperparameter Optimization_Bonus
    0
    knime
  5. Go to item
    Workflow
    Model Selection with Integrated Deployment
    Chemistry Naive bayes Random forest
    +11
    This workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the c…
    knime > Education > Courses > L4-CA Machine Learning for Chemical Applications > Solutions > 02_Hyperparameter Optimization
    0
    knime
  6. Go to item
    Workflow
    Machine Learning Chemistry
    Life Sciences Cheminformatics Machine Learning
    +1
    This workflow snippet demonstrates how to train a bioactivity model using chemical structures. From the chemical structure we gen…
    hiroaki_shiraishi > Public > Machine Learning Chemistry
    0
    hiroaki_shiraishi
  7. Go to item
    Workflow
    Model Prediction Chemistry
    Life Sciences Cheminformatics Bioactivity
    +1
    This workflow snippet demonstrates how to use a trained bioactivity model to predict the bioactivity of new molecules. The model …
    knime > Workflow Snippets > Model Prediction Chemistry
    0
    knime
  8. Go to item
    Workflow
    Model Selection with Integrated Deployment
    Chemistry Naive bayes Random forest
    +11
    This workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the c…
    janina > Public > 2022_01_KNIME_User_Day > Model Selection with Integrated Deployment
    0
    janina

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