Explore advanced computational challenges in materials design through this 17-minute conference talk that delves into the complex methodological and theoretical obstacles facing researchers in the field. Examine the computational bottlenecks, accuracy limitations, and scalability issues that arise when modeling materials at different length and time scales. Learn about the trade-offs between computational efficiency and predictive accuracy in materials simulations, and discover how emerging approaches are addressing these fundamental challenges. Gain insights into the current state of computational materials science and understand the key barriers that must be overcome to advance the field toward more reliable and efficient materials discovery and design.