The Laboratory of Artificial Chemical Intelligence (LIAC) is part of the Institute of Chemistry and Chemical Engineering at Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.
The lab is led by Prof. Philippe Schwaller.
👩💻 Useful Resources
To learn more about our work, please visit our website at LIAC Website.
Thank you for your interest in LIAC. We look forward to collaborating with you and advancing the field of artificial chemical intelligence together!
Forked from MolecularAI/Reinvent
Augmented Memory and Beam Enumeration implementation
Calculates hydrogen-bond interaction tables for protein-small molecule complexes, based on protein PDB and protonated ligand MOL2 structure input. Raschka et al. (2018) J. Computer-Aided Molec. Design
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).
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