Unravelling molecular self-organisation using a machine learning approach

Our collaborative paper with the Frankfurt groups lead by Robert Covino and Gerhard Hummer just appeared in Nature Computational Science. Arjun and Peter Bolhuis contributed with their modelling expertise in methane-hydrate nucleation and crystallisation. They were able to show that, for the first time, an algorithm can automatically learn the essence about a switch from amorphous growth at low temperatures to crystalline growth at higher temperatures. See more info at the HIMS news site and at Nature Computational Science.