5 citations · 11 across the 8 of their papers we have counts for
11 papers
Agentic Resource Allocation for Batch Multi-Objective Bayesian Optimization in Autonomous Materials Discovery
Robert Robinson, Shakti Prasad Padhy, Sushant Sinha +6
The discovery and development of advanced materials is a challenging process constrained by the high time and monetary costs of synthesis, processing, and characterization. The und…
Portfolio-Based Constrained Multi-Objective Bayesian Optimization for Materials Design
Sushant Sinha, Christofer Hardcastle, Robert Robinson +4
Materials discovery and design campaigns can be formulated as constrained multi-objective Bayesian optimization (CMOBO) problems, within which each experimental decision negotiates…
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…
Toward Greater Autonomy in Materials Discovery Agents: Unifying Planning, Physics, and Scientists
Lianhao Zhou, Hongyi Ling, Keqiang Yan +5
We aim at designing language agents with greater autonomy for crystal materials discovery. While most of existing studies restrict the agents to perform specific tasks within prede…
Mapping of Microstructure Transitions during Rapid Alloy Solidification Using Bayesian-Guided Phase-Field Simulations
José Mancias, Brent Vela, Juan Flórez-Coronel +4
This study addresses microstructure selection mechanisms in rapid solidification, specifically targeting the transition from cellular/dendritic to planar interface morphologies und…
Invariant Tokenization of Crystalline Materials for Language Model Enabled Generation
Keqiang Yan, Xiner Li, Hongyi Ling +8
We consider the problem of crystal materials generation using language models (LMs). A key step is to convert 3D crystal structures into 1D sequences to be processed by LMs. Prior…