Optimizing telescoped heterogeneous catalysis with noise-resilient
multi-objective Bayesian optimization
Abstract
This study evaluates the noise resilience of multi-objective Bayesian
optimization (MOBO) algorithms in chemical synthesis, an aspect critical
for processes like telescoped reactions and heterogeneous catalysis but
seldom systematically assessed. Through simulation experiments on
amidation, acylation, and SNAr reactions under varying noise levels, we
identify the qNEHVI acquisition function as notably proficient in
handling noise. Subsequently, qNEHVI is employed to optimize a two-step
heterogeneous catalysis for the continuous-flow synthesis of
hexafluoroisopropanol. Achieving considerable optimization within just
20 experimental runs, we report an E-factor of 0.3744 and a conversion
rate of 76.20%, with optimal conditions set at 5.00 sccm and 35.00℃ for
the first step, and 80.00 sccm and 170℃ for the second. This research
highlights qNEHVI’s potential in noisy multi-objective optimization and
its practical utility in refining complex synthesis processes.