Pharmaceutical process characterization is central to Quality by Design because it defines how variations in process parameters affect the ability to meet product quality specifications, thereby suppo...
Optimizing industrial process flowsheets is often computationally prohibitive due to the high cost of rigorous simulations and the curse of dimensionality inherent in complex design spaces. To address...
arXiv:2609.17440v1 Announce Type: new
Abstract: Optimizing industrial process flowsheets is often computationally prohibitive due to the high cost of rigorous simulations and the curse of dimensional...
By Niki Triantafyllou, Andrea Bernardi, Maria M. Papathanasiou
arXiv:2502. 18966v2 Announce Type: replace Abstract: General chemical reaction conditions that achieve consistently high performance across multiple substrates are important for practical applications such as library synthesis and high-throughput experimentation.
By Stefan P. Schmid, Ella Miray Rajaonson, Cher Tian Ser, Mohammad Haddadnia, Shi Xuan Leong, Al\'an Aspuru-Guzik, Agustinus Kristiadi, Kjell Jorner, Felix Strieth-Kalthoff
This work presents an extension to Pareto Front Guided Sampling (PFGS), a Human-in-the-Loop (HitL) Bayesian Optimization (BO) framework in which Gaussian process (GP) surrogate-derived quantities are reformulated as objectives of a multi-objective optimization problem, and the resulting Pareto front is exposed to a domain expert for interactive candidate selection rather than returning a single automated recommendation. The framework is extended in two directions: constrained optimization is addressed by incorporating the posterior probability of satisfying output specification limits as an explicit Pareto objective, computed analytically from the GP posterior distribution; robust optimization is addressed by a Monte Carlo sampling strategy that estimates expected lower-confidence performance over a user-defined variability of input perturbations, capturing performance degradation under likely implementation deviations.
arXiv:2606. 19230v1 Announce Type: new Abstract: This work presents an extension to Pareto Front Guided Sampling (PFGS), a Human-in-the-Loop (HitL) Bayesian Optimization (BO) framework in which Gaussian process (GP) surrogate-derived quantities are reformulated as objectives of a multi-objective optimization problem, and the resulting Pareto front is exposed to a domain expert for interactive candidate selection rather than returning a single automated recommendation.
By Samuel Stricker, Claus Wirnsperger, Alessandro Butt\'e, Laura Helleckes, Gonzalo Guill\'en Gos\'albez, Antonio del Rio Chanona, Mehmet Mercang\"oz