This research agenda advances computational materials science by addressing key challenges in metallurgy, sustainable materials, and planetary science. Quantum simulations improve Fe-Si alloys for electrical steel, enhancing performance while reducing brittleness. AI models predict hydrogen interactions in steel to mitigate embrittlement, while other AI techniques characterize steel microstructures, supporting sustainable production. Computational studies on radiotoxic gas formation enhance nuclear reactor safety, and efforts in sustainable steel focus on managing increased levels of alloying elements due to recycling. Lastly, simulations of Fe-Si-O-H alloys under extreme conditions contribute to understanding the composition and formation of a class of exoplanets. Together, these projects advance resilient materials design and expand foundational knowledge in materials science.