Computer-implemented methods may include identifying a polymer for decomposition. The method may further include accessing, for an ionic liquid, one or more properties corresponding to the polymer. One or more properties may characterize a reaction between the polymer and the ionic liquid. The method may also include accessing a value of the property using a quantum-mechanical or thermodynamical method. The method may include determining a bond string and position (BSP) representation of a molecule of the ionic liquid. The method may further include determining an embedded representation of the ionic liquid based on the BSP representation. In addition, the method may include generating a relationship between BSP representations of molecules and the one or more properties. The method may also include identifying an ionic liquid as a prospect for depolymerizing the specific polymer based on the relationship. The method may include outputting an identification of the ionic liquid.