shamim-hussain/egt_pytorch
Edge-Augmented Graph Transformer
This project offers an advanced tool for chemists and material scientists to accurately predict molecular properties. It takes raw molecular structure data, often represented as graphs, and outputs highly precise predictions for various characteristics, such as molecular activity or energy states. Researchers working with large chemical datasets will find this particularly useful for drug discovery or materials science applications.
No commits in the last 6 months.
Use this if you need state-of-the-art predictive accuracy for molecular properties, especially when dealing with complex graph-structured chemical data.
Not ideal if you are looking for a simple, lightweight tool for basic molecular property prediction without the need for advanced deep learning models.
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81
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10
Language
Python
License
MIT
Category
Last pushed
Feb 16, 2024
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