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Meeting 2027 TMS Annual Meeting & Exhibition
Symposium AI/ML/Data Informatics for Materials Discovery: Bridging Experiment, Theory, and Modeling
Presentation Title Interrogating Materials Informatics Models Along Experimentally Relevant Alloying Pathways
Author(s) Dishant Beniwal, Prashant Singh, Pratik K. Ray
On-Site Speaker (Planned) Pratik K. Ray
Abstract Scope Interpretation of Materials Informatics models are usually done using tools such as SHAP, PDP, etc., which analyses the role of individual features. However, materials present a rather unique challenge – a change in one feature value is often accompanied by a concerted change in multiple other features. Therefore, there is a need for designing model interrogation methods tailored to the experimental pathways, i.e., along pathways that represent experimental controls such as composition or processing conditions. Here, we will present the Compositional Stimulus and Model Response (CoSMoR) framework for interrogating models along realistic alloying pathways, where feature co-variation is preserved and the model response is decomposed into exact descriptor-level contributions. We shall demonstrate the framework using hardness predictions for High Entropy Alloys and exemplify how such analyses reveal the coupled roles of material descriptors in sparse-data settings. We shall also demonstrate its applicability to other scenarios (e.g. short-range order).
Proceedings Inclusion? Planned:
Keywords Machine Learning, High-Entropy Alloys, Mechanical Properties

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