2 papers
cs.LG2026
Crystal structure prediction using graph neural combinatorial optimization
Stavros Gerolymatos, J. Kyle Brubaker, Martin J. A. Schuetz +1
Crystalline materials are widely used in technological applications, yet their discovery remains a significant challenge. As their properties are driven by structure, crystal struc…
cs.LG2025
MACS: Multi-Agent Reinforcement Learning for Optimization of Crystal Structures
Elena Zamaraeva, Christopher M. Collins, George R. Darling +8
Geometry optimization of atomic structures is a common and crucial task in computational chemistry and materials design. Following the learning to optimize paradigm, we propose a n…