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Cheminformatics
Life Sciences
Machine learning
Bioactivity Chemistry Integrated deployment Life science Logistic regression Molecular fingerprints Naive bayes Parameter optimization
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    Workflow
    ML Prototyping for Bioactivity Data
    Cheminformatics Webportal Data Visualization
    +7
    This workflow demonstrates model building for a bioactivity data set with several machine learning methods and binary fingerprint…
    knime > Life Sciences > Events > 2021_03_03_Cheminformatics_with_KNIME_Webinar > ML Prototyping for Bioactivity Data
    7
    knime
  2. 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…
    knime > Workflow Snippets > Machine Learning Chemistry
    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 > Life Sciences > Events > 2020_10_Integrated_Deployment_In_Action_Webinar > Model Selection with Integrated Deployment
    1
    knime
  4. Go to item
    Workflow
    Generate predictions with ONNX
    Machine learning PyTorch ChEMBL
    +3
    This workfow uses a multitask neural network built using PyTorch and saved to the ONNX format to generate predictions. The networ…
    knime > Life Sciences > Cheminformatics > ONNX > Generate ChEMBL Predictions
    1
    knime
  5. Go to item
    Workflow
    Generate predictions with ONNX
    Machine learning PyTorch ChEMBL
    +3
    This workfow uses a multitask neural network built using PyTorch and saved to the ONNX format to generate predictions. The networ…
    seritaka > Public > Generate ChEMBL Predictions
    0
    seritaka
  6. 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
  7. 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_Bonus
    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…
    knime > Education > Courses > L4-CA Machine Learning for Chemical Applications > Solutions > 02_Hyperparameter Optimization
    0
    knime
  9. 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
  10. Go to item
    Workflow
    ML Prototyping for Bioactivity Data
    Cheminformatics Webportal Data Visualization
    +7
    This workflow demonstrates model building for a bioactivity data set with several machine learning methods and binary fingerprint…
    urbanl > Public > ML Prototyping for Bioactivity Data
    0
    urbanl
  11. 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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