Hi all,
Tomorrow Adrian will give group meeting. See below for the title and
abstract.
Best,
Ian
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Speaker: Adrian Jinich
Title: Towards mapping the accuracy limits of *ab initio* metabolic
thermodynamics: Exploring model chemistry space with Bayesian Optimization
Abstract: Numerous problems in quantum chemistry - including our *ab initio*
thermochemistry of metabolism - involve finding a model chemistry to
accurately and cost-effectively predict molecular physicochemical values. I
will present what we have learned from using Bayesian Optimization to
explore the effect on accuracy of different model chemistry parameters
(such as DFT functionals, basis sets, implicit water models, solute charge,
explicit water solvation methods, and single point energy evaluations,
among others).
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