Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials

8 Jun 2018Peter Bjørn JørgensenKarsten Wedel JacobsenMikkel N. Schmidt

Neural message passing on molecular graphs is one of the most promising methods for predicting formation energy and other properties of molecules and materials. In this work we extend the neural message passing model with an edge update network which allows the information exchanged between atoms to depend on the hidden state of the receiving atom... (read more)

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