Data for "Active-Learning Discovery of BPA-Free Dental Resin Candidates through Backbone Screening and Cured-Network Validation"

This release updates the EloKriti research dataset with all the reproducibility files. The additional materials include molecular inputs, HTPolyNet configurations, cured-network replicas, finite-size validation data, postcure simulation protocols, and the shrinkage atom-inventory audit. The original active-learning evaluation results and candidate-selection history are preserved. Research data and reproducibility materials associated with the manuscript"Active-Learning Discovery of BPA-Free Dental Resin Candidates through BackboneScreening and Network Validation." The archive contains the candidate-library and active-learning datasets,MD-derived objective data, candidate-pool construction intermediates,simulation and network-construction inputs and diagnostics, translated-networkvalidation data, and numerical outputs underlying the additional validationand robustness analyses performed during peer review. Executable source code for the EloKriti active-learning and Bayesian-optimization workflow is maintained in the associated GitHub repository.