Can mathematical signatures capture molecular shape? We test whether Coulomb matrix eigenvalues can distinguish alkane constitutional isomers, from unsupervised clustering failures to supervised learning successes.
A practical introduction to Coulomb matrices: how they transform molecular 3D structures into ML features, complete with Python examples and honest assessment of their limitations.
This 2022 perspective paper reviews 250 years of chemical notation evolution and proposes 16 concrete research projects to extend SELFIES beyond traditional organic chemistry into polymers, crystals, and reactions.