Message Passing Neural Network
Assembly Line
Introducing ‘Orb’ - the world’s fastest and most accurate AI model for simulating advanced materials
We are proud to release “Orb” - the world’s best AI model for advanced material simulation. It is more accurate than comparable models from Google and Microsoft and 5x faster for large-scale simulations than the leading available alternative. We are releasing Orb under a permissive open-source license - free for non-commercial uses and startups, to maximise the impact of this technology and accelerate development efforts of teams around the globe.
Orb is Orbital Materials’ AI-based universal interatomic potential, designed for simulating advanced materials at scale. It achieves state of the art performance in terms of both speed and accuracy relative to other AI-based interatomic potentials. Orb models can be used directly for accurate energy estimation and geometry/cell optimization of crystalline materials, as well as being fast enough to be used directly in molecular dynamics or monte carlo simulations.
Orb uses an attention augmented Graph Network-based Simulator (GNS), a type of Message Passing Neural Network (MPNN). MPPNs operate on graphs and have an iterative message passing phase, in which latent representations of each node are updated as an aggregation of messages passed between a node’s neighboring nodes and edges. In physical terms, early iterations of message passing capture local atomic interactions, which are hierarchically re-used and composed in later iterations to model larger chemical structures.