Every Python developer knows some or all of these libraries, because they’re stable, reliable, and excellent at what they do.

Isotopic composition modelling is a key aspect in many environmental studies. This work presents Isocompy, an open source Python library that estimates isotopic compositions through machine learning ...

Graph deep learning models, which incorporate a natural inductive bias for atomic structures, are of immense interest in materials science and chemistry. Here, we introduce the Materials Graph Library ...