The dataset of POCs used for this research was curated based on our previous works. In the dataset (referred to hereafter as the "original dataset"), 35,802 POCs were included and their shape persistence was labelled as either "collapsed" or "not collapsed" as per the original paper by Turcani et al. (see Table ). The authors used a two-step combinatorial Figure : Schematic representation of the cage disassembly process in the dataset using a Tri 4 Di 6 cage as an example. The tri-topic BB1 has C 3 symmetry and three reactive end functional groups while the di-topic BB2 has C 2 symmetry and two reactive end functional groups. The notation of the reaction type "aldehyde2amine3" indicates that the reaction is imine condensation. The tri-topic BB1 with three amine reactive end groups and di-topic BB2 with two aldehyde reactive end groups would react to form a cage. method of computational calculation through MD simulations and in-house software stk and pywindow 15 to determine the shape persistence. In the original work, POCs were labelled as "collapsed", "non-collapsed", or "undetermined". To remove ambiguity and improve the robustness of our prediction of shape-persistent POCs, we relabelled all "undetermined" POCs as "collapsed". The binary labelling also enables the exploration of interpolation as a strategy for conditional generation. POCs with Tri 4 Di 6 topology assembled by four tri-topic building blocks (BB1s) and six di-topic building blocks (BB2s) were considered according to the notation developed by Santolini et al. (an example of a Tri 4 Di 6 topology is shown in Figure ). To efficiently represent the complex structure, POCs were represented in a disassembled form consisting of two precursors and a text nomenclature denoting the topology. In this case, BB1 is the vertex precursor while BB2 is the edge precursor.