In Sec. II, we detail the methods employed in our work. We describe the MD modeling protocol we use to compute the density values (Sec. II A), discuss the molecular design space we consider and the application of our virtual high-throughput screening tools on the resulting compound library (Sec. II B), introduce our DNN prediction model (Sec. II C), and establish our pattern analysis approaches to mine the obtained results (Sec. II D). Sec. III presents and discusses the outcomes of our study, in particular the density predictions from MD and DNN (Sec. III A), the efficiency of the DNN approach (Sec. III B), and the emerging structure-property relationships (Sec. III C). Our findings are summarized in Sec. IV.