Machine learning (BGMM/GP) code for the Catassembly Triad framework in JACS. Validates catalyst efficacy prediction via triad descriptors (attachability, controllability, detachability).
machine-learning chemistry computational-chemistry bayesian-inference gaussian-mixture gaussian-process jacs catalyst-design supramolecular-chemistry enantioselectivity
-
Updated
Dec 27, 2025 - Python