Explore predictive simulation techniques for weakly bound systems in this 44-minute conference talk delivered at the Erwin Schrödinger International Institute for Mathematics and Physics. Learn about computational approaches for modeling systems with weak intermolecular interactions, examining the challenges and methodologies involved in accurately predicting the behavior of such complex molecular assemblies. Discover how advanced simulation methods can provide insights into the dynamics and properties of weakly bound molecular systems, with applications spanning soft matter physics, biological systems, and materials science. Gain understanding of the computational strategies needed to handle the delicate balance of forces in these systems and their implications for theoretical and experimental research.