Deep imitation learning for molecular inverse problems

Part of Advances in Neural Information Processing Systems 32 (NeurIPS 2019)

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Eric Jonas


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. We treat this as a problem of graph-structured prediction, where armed with per-vertex information on a subset of the vertices, we infer the edges and edge types. We frame the problem as a Markov decision process (MDP) and incrementally construct molecules one bond at a time, training a deep neural network via imitation learning, where we learn to imitate a subisomorphic oracle which knows which remaining bonds are correct. Our method is fast, accurate, and is the first among recent chemical-graph generation approaches to exploit per-vertex information and generate graphs with vertex constraints. Our method points the way towards automation of molecular structure identification and potentially active learning for spectroscopy.