The simplifications inherent in molecular dynamics simulations may introduce discrepancies, leading to potential errors in 𝑇 ! compared to experimental results. Consequently, this dataset is instrumental not only for assessing the generalization capability of ML models but also for evaluating the fidelity of simulation-derived data. In particular, molecular simulation plays a vital role in the autonomous design of polymers, integrating ML models, simulations, and experimental validations into a cohesive framework.