kanojikajino/ml4chem
「機械学習による分子最適化」のサポートページ
This project provides supporting code for the book "Machine Learning for Molecular Optimization." It helps chemists and material scientists interested in optimizing molecular structures by providing code examples for tasks like generating molecular representations (SMILES, SELFIES) and predicting properties. The codes demonstrate how to build and train models for molecular design, taking molecular data as input and yielding optimized molecular structures or predicted properties.
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Use this if you are a chemist or materials scientist who wants to understand and apply machine learning techniques for molecular optimization, especially if you are following the companion book.
Not ideal if you are looking for a ready-to-use software application for molecular optimization without needing to delve into the underlying code or machine learning implementation details.
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Language
Python
License
MIT
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Last pushed
Jan 31, 2024
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