5 citations · 11 across the 8 of their papers we have counts for
9 papers
Influence of Coherent Elastic Strain on Phase Separation in BCC Nb-V Alloys
Siya Zhu, Raymundo Arróyave
Coherent elastic strain is an important but often neglected contribution to phase-separation thermodynamics in alloy systems where decomposed phases have appreciable lattice mismat…
The Kernel Manifold: A Geometric Approach to Gaussian Process Model Selection
Md Shafiqul Islam, Shakti Prasad Padhy, Douglas Allaire +1
Gaussian Process (GP) regression is a powerful nonparametric Bayesian framework, but its performance depends critically on the choice of covariance kernel. Selecting an appropriate…
Simulated Annealing-based Candidate Optimization for Batch Acquisition Functions
Sk Md Ahnaf Akif Alvi, Raymundo Arróyave, Douglas Allaire
Bayesian Optimization with multi-objective acquisition functions such as q-Expected Hypervolume Improvement (qEHVI) requires efficient candidate optimization to maximize acquisitio…
Predicting interstitial elements in Refractory Complex Concentrated Alloys
Aomin Huang, Siya Zhu, Calvin Belcher +4
Refractory complex concentrated alloys, composed of multiple principal refractory elements, are promising candidates for high-temperature structural applications due to their excep…
Good Enough is Better: Feasibility vs. Pareto-Optimality in Alloy Design
Cayden Maguire, Christofer Hardcastle, Trevor Hastings +2
In alloy design, the search for candidate materials is often framed as an optimization problem, with the goal of identifying Pareto-optimal solutions across multiple objectives. Ho…
A Benchmark for Quantum Chemistry Relaxations via Machine Learning Interatomic Potentials
Cong Fu, Yuchao Lin, Zachary Krueger +8
Computational quantum chemistry plays a critical role in drug discovery, chemical synthesis, and materials science. While first-principles methods, such as density functional theor…