Atomic environment fingerprints, or structural descriptors, are used to describe the chemical environment around a reference atom. Encoding information such as bond-lengths to neighboring atoms or ...

In recent years, we have witnessed remarkable advancements in Artificial Intelligence (AI) that heavily rely on deep learning, i.e., various forms of neural networks. These networks are widely used in ...

Debugging machine learning (ML) models isn’t a walk in the woods. Just ask the data scientists and engineers at Uber, some of whom have the unenviable task of digging into algorithms to diagnose the ...

We present a machine learning framework bridging manifold learning, neural networks, Gaussian processes, and Equation-Free multiscale approach, for the construction of different types of effective ...