A Python module to create host-guest complexes for determining interaction energies.
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Mar 24, 2025 - Python
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supramolecular-chemistry
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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
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Dec 27, 2025 - Python
Alex's personal website for CV, blogging, coding, and hobbies
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Jul 14, 2025 - Shell
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