Materials Modeling & Design Group

Machine learning techniques (ML) are powerful tools already used in science and industry since their computational cost is by several orders of magnitude lower than that of the "conventional" approaches. However, their ability to provide accurate predictions strongly depends on the correct identification of those parameters (descriptors) that will allow the algorithm to effectively learn from past data. Other critical factors that affect the quality of the predictions are the size and the quality of the dataset used for the training of the algorithm (commonly called training set) as well as the correct estimation of the training size.