ICTP-EAIFR Colloquium on “Machine learning and molecular dynamics“

Speaker: Michele Parrinello (ETH-Z, USI Lugano, IIT Genoa) Atom based computer simulation is one of the most important tools of contemporary physical chemistry. In spite of its many successes, it suffers from severe limitations. Here we show how machine-learning techniques can help in solving at least two different problems. The first one is the accuracy of current interatomic potential models; the second is the limited time scale that simulations can explore. In order to solve the first problem we train