Deep imitation learning for molecular inverse problems

Many measurement modalities arise from well-understood physical processes and result in information-rich but difficult-to-interpret data. Much of this data still requires laborious human interpretation. This is the case in nuclear magnetic resonance (NMR) spectroscopy, where the observed spectrum of a molecule provides a distinguishing fingerprint of its bond structure. Here we solve the resulting inverse problem: given a molecular formula and a spectrum, can we infer the chemical structure? We show for a wide variety of molecules we can quickly compute the correct molecular structure, and can detect with reasonable certainty when our method cannot.