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Roughness of Molecular Property Landscapes and Its Impact on Modellability

Roughness of Molecular Property Landscapes and Its Impact on Modellability

Valence Labs via YouTube Direct link

- ROGI Examples: 2D Datasets

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- ROGI Examples: 2D Datasets

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Roughness of Molecular Property Landscapes and Its Impact on Modellability

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  1. 1 - Intro
  2. 2 - When is a Molecular Property Challenging to Model?
  3. 3 - Roughness and Modellability Indices
  4. 4 - Measuring Roughness and the Roughness Index ROGI for Molecular Datasets
  5. 5 - ROGI Examples: 2D Datasets
  6. 6 - Qualitative Analysis
  7. 7 - Predicting ML Model Error
  8. 8 - Summary
  9. 9 - Q+A

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