Bayesian optimization for chemical products and functional materials

K Wang, AW Dowling - Current Opinion in Chemical Engineering, 2022 - Elsevier
The design of chemical-based products and functional materials is vital to modern
technologies, yet remains expensive and slow. Artificial intelligence and machine learning …

A perspective on Bayesian methods applied to materials discovery and design

R Arróyave, D Khatamsaz, B Vela, R Couperthwaite… - MRS …, 2022 - Springer
For more than two decades, there has been increasing interest in developing frameworks for
the accelerated discovery and design of novel materials that could enable promising and …

A physics informed bayesian optimization approach for material design: application to NiTi shape memory alloys

D Khatamsaz, R Neuberger, AM Roy… - npj Computational …, 2023 - nature.com
The design of materials and identification of optimal processing parameters constitute a
complex and challenging task, necessitating efficient utilization of available data. Bayesian …

Adaptive active subspace-based efficient multifidelity materials design

D Khatamsaz, A Molkeri, R Couperthwaite, J James… - Materials & Design, 2021 - Elsevier
Materials design calls for an optimal exploration and exploitation of the process-structure-
property (PSP) relationships to produce materials with targeted properties. Recently, we …

On the importance of microstructure information in materials design: PSP vs PP

A Molkeri, D Khatamsaz, R Couperthwaite, J James… - Acta Materialia, 2022 - Elsevier
The focus of goal-oriented materials design is to find the necessary chemistry/processing
conditions to achieve the desired properties. In this setting, a material's microstructure is …

Autonomous materials discovery and manufacturing (AMDM): A review and perspectives

STS Bukkapatnam - IISE Transactions, 2023 - Taylor & Francis
This article presents an overview of the emerging themes in Autonomous Materials
Discovery and Manufacturing (AMDM). This interdisciplinary field is garnering a growing …

Estimation of microstructural properties of wormlike micelles via a multi-scale multi-recommendation batch bayesian optimization

S Pahari, J Moon, M Akbulut, S Hwang… - Industrial & …, 2021 - ACS Publications
Microstructural properties of wormlike micelles (WLMs), which are employed in
characterizing the system to predict rheological properties, have long been obtained via …

Accelerated design of architected materials with multifidelity Bayesian optimization

C Mo, P Perdikaris, JR Raney - Journal of Engineering Mechanics, 2023 - ascelibrary.org
In this work, we present a multifidelity Bayesian optimization framework for designing
architected materials with optimal energy absorption during compression. Data from both …

Machine-Learning-Based phase diagram construction for high-throughput batch experiments

R Tamura, G Deffrennes, K Han, T Abe… - … and Technology of …, 2022 - Taylor & Francis
To know phase diagrams is a time saving approach for developing novel materials. To
efficiently construct phase diagrams, a machine learning technique was developed using …

Current Status and Future Scope of Phase Diagram Studies

M Enoki, S Minamoto, I Ohnuma, T Abe, H Ohtani - ISIJ International, 2023 - jstage.jst.go.jp
Research on alloy phase diagrams started in the middle of the 19th century and progressed
into the laborious and time-consuming process of constructing phase diagrams through …