did not improve upon the performance of MSR1 as expected but performed generally worse. Finally, replacing the global mean-pooling layer of GINE with RepSet improved its performance in 8 out of 11 benchmarks. Overall, these results are promising in light of our hypothesis, which stipulates that a more relaxed definition of molecules than the one provided by graph encoding may be beneficial. However, as discussed previously, the performance of our simplistic models, especially MSR1, may be due to limitations of the data sets. Hence, we benchmarked our architectures on two recent and well-received data sets, the results of which are discussed in sections 2.1 and 2.2. In addition to these more generalized architectures, we introduce two architectures based on the dual-set approach of MSR2 tailored towards binding affinity prediction in protein-ligand complexes and reaction yield prediction in sections 2.3 and 2.4, respectively.