Data-Driven Optimization

Many engineering optimization problems can be described as "costly" black box problems, where the number of function evaluations is constrained. Engineers often create precise models of physical systems that are either differentiable or inexpensive to evaluate. These models can be solved efficiently, and their solutions can be applied to the actual system. However, when gradient information or cost-effective models are not available, it becomes necessary to use efficient optimization methods that rely solely on function evaluations - "data". These data-driven optimization algorithms are tailored to optimize functions without relying on explicit derivative information. The methods generally fall into two primary categories: model-based derivative-free methods, also referred to as surrogate-based optimization, and direct derivative-free methods. Model-based methods use information obtained through sampling the objective function to build, consult and update a model of the objective function during optimization. Direct methods navigate the optimization process based on sampled information only. Situated in-between these two categories are the finite-difference methods, which approximate derivatives using function evaluations.
Mathias Neufang
Mathias Neufang
Statistical Machine Learning and Optimization for Solvent Selection

Graduated from University of Cologne with a B.Sc. in Business Administration and from RWTH Aachen University with a M.Sc. in Chemical Engineering, with a semester abroad at Universidade de Lisboa and Imperial College London. Mathias has professional experience in Data Science at LANXESS and held various science assistant (student researcher) positions in RWTH Aachen Unviersity. In his PhD he combines his passion for Machine Learning and Thermodynamics to develop data-driven optimization algorithms to match solvents and reactands.