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Meeting 2027 TMS Annual Meeting & Exhibition
Symposium Algorithms Development in Materials Science and Engineering
Presentation Title Detailed Analysis of Ising-Model-Based Molecular Structure Searches in Four-Atom Systems and Expansion to Other Systems
Author(s) Yoshishige Okuno
On-Site Speaker (Planned) Yoshishige Okuno
Abstract Scope Discovering stable molecular structures is a foundational challenge in computational materials science. Annealing-type quantum computers offer ultra-fast optimization if continuous potential energy surfaces can be formulated as quadratic Ising models. We established a novel framework utilizing one-hot encoded internal coordinates and successfully identified multiple distinct stable structural topologies in a four-atom (HFCO) system. In addition, we present a detailed analysis of the underlying mathematical mechanisms enabling successful optimization within the four-atom framework, focusing on how discrete mapping reproduces continuous landscapes without unphysical collapsing. Furthermore, we report our ongoing development to expand this scalable methodology to other multi-atom molecular systems, such as C2H4O systems. This presentation discusses specific geometric conditions required for successful annealing searches and addresses dimensional challenges encountered during expansion, providing key insights for generalized quantum-annealing-based molecular structure optimization.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Machine Learning, Modeling and Simulation

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