SummerProject

Predicating Molecular Property (scalar coupling constant)

Contents:

• Pandas_notes: The note for Pandas is based on contents from Kaggle courses.

• sklearn_note: The note contains some useful contents for machine learning.

• Numpy_notes: The note is made by contents met during the competition.

• main: It includes ten features:

  • electronegativity (both atoms) [mean, std, min, max]
  • radius (both atoms) [mean, std, min, max]
  • bond angles
  • pi bonds (both atoms) [mean, std, min, max]
  • hybridization (both atoms) [mean, std, min, max]
  • distance [mean, std]
  • position (both atoms) [x, y, z]

  This is the main file of the competition. It consists of several steps:

  • Loading of data
  • Data pre-processing
  • Model selection
  • Training
  • Prediction