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Teaching a neural network to attach and detach electrons from molecules

Chemistry

Teaching a neural network to attach and detach electrons from molecules

R. Zubatyuk, J. S. Smith, et al.

This groundbreaking research introduces an enhanced machine learning framework, AIMNet-NSE, for accurately simulating open-shell anions and cations without the need for quantum mechanical calculations. Conducted by Roman Zubatyuk, Justin S. Smith, Benjamin T. Nebgen, Sergei Tretiak, and Olexandr Isayev, it offers insights into ionization potential and electron affinity, paving the way for innovative chemical reactivity modeling.

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