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mechanism_prediction. Python
Mechanistic_dataset. Python code for mechanistic dataset generation
AI_For_Chemistry. AI for Chemistry – Course Materials
FlowER. Flow Matching for Electron Redistribution
Dissociation-Constants. This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published by IUPAC.
ML4MolEng. Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
ai4chem_course. EPFL CH-457 "AI for chemistry"
