Many-body message passing networks by G. Csanyi 

Acellera is a UK based company focused on providing new technologies for the study of biophysical phenomena. For the past 7 years, Acellera's R&D programme has focused on developing software and hardware solutions that optimize the efficiency and throughput of molecular dynamics (MD) simulations. Our first innovation, ACEMD, demonstrated accelerator processors (GPUs) as an entry to high efficiency computing for molecular dynamics simulations, and furnished personal workstations with cluster-computer levels of performance at a fraction of the cost.
Acellera leverages the power of GPUs to enable molecular dynamics simulations in high-throughput. Whether in-house (Metrocubo), or over the cloud (AceCloud), Acellera's technology delivers efficient solutions for biotechnology research, including the discovery of active small molecules using the fragment approach. The Binding Assay by Acellera, which computationally yields binding constants, poses, pathways and kinetic constants with a level of detail and accuracy that is unique worldwide, is one such representation.