Supercomputers Pave the Way for New Machine Learning Approach

According to a release issued earlier this month by the Los Alamos National Laboratory (LANL), researchers have developed a machine learning approach called transfer learning that lets them model novel materials by learning from data collected about millions of other compounds. The new approach can be applied to new molecules in milliseconds, enabling research into a far greater number of compounds over much longer timescales. The new technique, called ANI-1ccx potential, promises to advance the capabilities of researchers in many fields and improve the accuracy of machine learning-based potentials in future studies of metal alloys and detonation physics. "Our quantum mechanical calculations to create ANI-1ccx potential were conducted over two years with time split on the Comet supercomputer at the San Diego Supercomputer Center and the Badger supercomputer at LANL," said Olexandr Isayev, paper author and a pharmacy professor at the University of North Carolina at Chapel Hill. "We chose these two supercomputers to train our neural networks as there are few machines that can run these – due to the high memory and core requirements."