Henrium/MolSets
Molecular graph deep sets learning for mixture property modeling.
This tool helps electrochemists and material scientists predict the electrical conductivity of complex molecular mixtures, particularly electrolyte solutions. You input information about the solvent molecules, their proportions, and salt concentration. The output is a predicted conductivity value, which can help guide the development of new electrolyte formulations for batteries or other electrochemical devices.
No commits in the last 6 months.
Use this if you need to quickly estimate the conductivity of a novel molecular mixture without needing to synthesize and test it in the lab, saving time and resources in materials discovery.
Not ideal if you need a tool for predicting properties beyond electrical conductivity or if your mixtures do not involve distinct molecular components like solvents and salts.
Stars
32
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5
Language
Python
License
MIT
Category
Last pushed
Jan 28, 2025
Commits (30d)
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