Modern Astrochemistry faces crucial problems, such as prediciting the abundance of molecular species from computational models or understanding reaction pathways of large complex organic molecules that are of prebiotic relevance. This has implications in lacking understanding of fundamental astrophysical processes, such as planet formation or characterizing exoplanet atmospheres. There is a need in the astrochemical community for developing more comprehensive and unbiased models to understand the complex and diverse chemistry in astrophysical environments. This workshop aims to interdisciplinarly connect between communities from Theoretical Chemistry, Astrochemistry and (Graph-based) Data Science to make progress in modeling complex (astro)chemical systems.