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cond-mat.mtrl-sci2026
Surrogate-Gated Generation and Foundation-Model Embeddings for Bayesian Materials Design
Sk Md Ahnaf Akif Alvi, Jan Janssen, Danny Perez +2
Closed-loop materials discovery iterates between proposing candidate structures and evaluating their properties, and property evaluation dominates the cost. In the generative varia…
cond-mat.mtrl-sci2025
Deep Gaussian Process-based Cost-Aware Batch Bayesian Optimization for Complex Materials Design Campaigns
Sk Md Ahnaf Akif Alvi, Brent Vela, Vahid Attari +4
The accelerating pace and expanding scope of materials discovery demand optimization frameworks that efficiently navigate vast, nonlinear design spaces while judiciously allocating…
cond-mat.mtrl-sci2024
Hierarchical Gaussian Process-Based Bayesian Optimization for Materials Discovery in High Entropy Alloy Spaces
Sk Md Ahnaf Akif Alvi, Jan Janssen, Danial Khatamsaz +3
Bayesian optimization (BO) is a powerful and data-efficient method for iterative materials discovery and design, particularly valuable when prior knowledge is limited, underlying f…