Gautami Sanjay Naik

Treating each heavy atom as a word and each bond as a connection makes a quantum circuit's wiring match the molecular graph exactly, but whether the output depends only on the molecule has to be checked separately. With angles shared by element and bond type, the circuit output equals a spin-model partition function on a graph whose vertices are bonds, so 1.19% of 232,191 MOSES molecules have a partner with an identical output. Finer typed sharing removes these collisions, yet on 7 Tox21 pairs and 1,988 MOSES pairs the repaired output states stay almost the same, and nearly all the difference lies in whether measurement succeeds, which a standard readout discards.

Treating each heavy atom as a word and each bond as a connection makes a quantum circuit's wiring match the molecular graph exactly, but whether the output depends only on the molecule has to be checked separately. With angles shared by element and bond type, the circuit output equals a spin-model partition function on a graph whose vertices are bonds, so 1.19% of 232,191 MOSES molecules have a partner with an identical output. Finer typed sharing removes these collisions, yet on 7 Tox21 pairs and 1,988 MOSES pairs the repaired output states stay almost the same, and nearly all the difference lies in whether measurement succeeds, which a standard readout discards.