Applying Neuromorphic Computing Simulation in Band Gap Prediction and Chemical Reaction Classification

[Image: see text] The rapidly developing artificial intelligence (AI) requires revolutionary computing architectures to break the energy efficiency bottleneck caused by the traditional von Neumann computing architecture. In addition, the emerging brain–machine interface also requires computational circuitry that can conduct large parallel computational tasks with low energy cost and good biocompatibility. Neuromorphic computing, a novel computational architecture emulating human brains, has drawn significant interest for the aforementioned applications due to its low energy cost, capability to parallelly process large-scale data, and biocompatibility. Most efforts in the domain of neuromorphic computing focus on addressing traditional AI problems, such as handwritten digit recognition and file classification. Here, we demonstrate for the first time that current neuromorphic computing techniques can be used to solve key machine learning questions in cheminformatics. We predict the band gaps of small-molecule organic semiconductors and classify chemical reaction types with a simulated neuromorphic circuitry. Our work can potentially guide the design and fabrication of elementary devices and circuitry for neuromorphic computing specialized for chemical purposes.