11 papers
From MLIPs to Microstructure: A High-Throughput Computational Framework to Design Spinodal Alloys in High-Dimensional Composition Spaces via Analytic Derivatives of CALPHAD Model Predictions
Courtney Kunselman, Doguhan Sariturk, Siya Zhu +2
Identifying regions of design space subject to spinodal decomposition is a critical component of alloy design in high-dimensional composition spaces. In cases where designers are s…
A BRAVE Alloy Design Campaign (Bayesian Risk-aware Alloy discoVery and Exploration)
Mrinalini Mulukutla, Danial Khatamsaz, Trevor Hastings +23
In constrained alloy optimization, the compositions with the highest performance potential often reside at the boundary of phase stability -- where the risk of experimental failure…
Materials Acceleration Platform for Electrochemistry: a Platform for Autonomous Electrochemistry
Daniel Persaud, Mike Werezak, Mark Xu +9
Corrosion testing is slow, labor-intensive, and sensitive to operator technique, limiting the generation of large, high-quality datasets for data-driven materials discovery. The Ma…
DataScribe: An AI-Native, Policy-Aligned Web Platform for Multi-Objective Materials Design and Discovery
Divyanshu Singh, Doguhan Sarıtürk, Cameron Lea +3
The acceleration of materials discovery requires digital platforms that go beyond data repositories to embed learning, optimization, and decision-making directly into research work…
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…
Data Driven Insights into Composition Property Relationships in FCC High Entropy Alloys
Nicolas Flores, Daniel Salas Mula, Wenle Xu +15
Structural High Entropy Alloys (HEAs) are crucial in advancing technology across various sectors, including aerospace, automotive, and defense industries. However, the scarcity of…