Thoughts on “Predicting Electron Paths” (Bradshaw et al.)

A couple of weeks ago, we came across a preprint [https://arxiv.org/abs/1805.10970] tackling the problem of forward prediction using a stepwise approach. The main premise is that reactions can be described as a linear sequence of electron pushing events, which a neural model can be trained to select/predict. The authors aim to develop a method for Read More