Atomistic Simulations, Istituto Italiano di Tecnologia, Genova, Italy; CSML, Istituto Italiano di Tecnologia, Genova, Italy; University College London, U.K.; CSML, Istituto Italiano di Tecnologia, Genova, Italy
John Falk, Luigi Bonati, Pietro Novelli, Michele Parrinello, Massimiliano Pontil
GNN;Mean Embedding;Kernels;Atomistic Simulations;OCP;Transfer Learning;Molecular Dynamics;Kernel Ridge Regression;Neural Networks
Transfer learning for atomistic simulations using GNNs and kernel mean embeddings