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@IBM @BorgwardtLab @PaccMann @rxn4chemistry

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A beautiful, simple, clean, and responsive Jekyll theme for academics

HTML 10,680 11,004 Updated Sep 28, 2024

Password protected GitHub pages

HTML 188 76 Updated Oct 7, 2022

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" …

HTML 154 40 Updated Aug 12, 2021

A python module for generating interactive views of chemical spaces.

HTML 75 17 Updated Feb 19, 2023