OBIWAN: An Element-Wise Scalable Feed-Forward Neural Network Potential.

Abstract

Estimating the potential energy of a molecular system at a quantum level of theory is a task of paramount importance in computational chemistry. The often employed density functional theory approach allows one to accomplish this task, yet most often at significant computational costs. This prompted the community to develop so-called machine learning potentials to achieve near-quantum accuracy at molecular mechanics computational cost. In this paper, we introduce OBIWAN, a feed-forward neural network that bears some relevant structural properties that also led to the definition of a new kind of general-purpose neural network layer. Its featurization process scales efficiently with newly added atomic species. This allows one to seamlessly add new atom types without requiring to change the topology of the network. Also, this allows one to train on new data sets leveraging a previously trained OBIWAN, hence converging very quickly. This avoids training from scratch and renders the approach more compliant with a green computing perspective.