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This paper describes a generalizable framework for creating context-aware wall-time prediction models for HPC applications. This framework: (a) cost-effectively generates comprehensive application-specific training data, (b) provides an application-independent machine learning pipeline that trains different regression models over the training datasets, and (c) establishes context-aware selection criteria for model selection. We explain how most of the training data can be generated on commodity or contention-free cyberinfrastructure and how the predictive models can be scaled to the production environment with the help of a limited number of resource-intensive generated runs (we show almost seven-fold cost reductions along with better performance). Our machine learning pipeline does feature transformation, and dimensionality reduction, then reduces sampling bias induced by data imbalance. Our context-aware model selection algorithm chooses the most appropriate regression model for a given target application that reduces the number of underpredictions while minimizing overestimation errors. Index Terms—AI4CI, Data Science Workflow, Custom ML Models, HPC, Data Generation, Scheduling, Resource Estimations 

This paper explores the potential for cost-effectively developing generalizable and scalable machine-learning-based regression models for predicting the approximate execution time of an HPC application given its input data and parameters. This work examines: (a) to what extent models can be trained on scaled-down datasets on commodity environments and adapted to production environments, (b) to what extent models built for specific applications can generalize to other applications within a family, and (c) how the most appropriate model may change based on the type of data and its mix. As part of this work, we also describe and show the use of an automatable pipeline for generating the necessary training data and building the model. CCS Concepts: • Software and its engineering→Designing software; • Computing methodologies→Cost-sensitive learning. Additional Key Words and Phrases: automated data generation, ML, execution time, model scalability, model transferability