A Robust Scientific Machine Learning for Optimization: A Novel Robustness Theorem

Scientific machine learning (SciML) is a field of increasing interest in several different application fields. In an optimization context, SciML-based tools have enabled the development of more efficient optimization methods. However, implementing SciML tools for optimization must be rigorously evaluated and performed with caution. This work proposes the deductions of a robustness test that guarantees the robustness of multiobjective SciML-based optimization by showing that its results respect the universal approximator theorem. The test is applied in the framework of a novel methodology which is evaluated in a series of benchmarks illustrating its consistency. Moreover, the proposed methodology results are compared with feasible regions of rigorous optimization, which requires a significantly higher computational effort. Hence, this work provides a robustness test for guaranteed robustness in applying SciML tools in multiobjective optimization with lower computational effort than the existent alternative.

A new Reinforcement Learning framework to discover natural flavor molecules

The flavor is the focal point in the flavor industry, which follows social tendencies and behaviors. The research and development of new flavoring agents and molecules are essential in this field. On the other hand, the development of natural flavors plays a critical role in modern society. In light of this, the present work proposes a novel framework based on Scientific Machine Learning to undertake an emerging problem in flavor engineering and industry. Therefore, this work brings an innovative methodology to design new natural flavor molecules. The molecules are evaluated regarding the synthetic accessibility, the number of atoms, and the likeness to a natural or pseudo-natural product.