Machine-learned force fields are becoming increasingly popular but suffer from their “black-box” nature. Here the authors adapt explainable AI techniques to coarse-grained graph neural network potenti...

The development of a universal protein coarse-grained model has been a long-standing challenge. A coarse-grained model with chemical transferability has now been developed by combining deep-learning m...

Graph Neural Networks (GNNs) are routinely used in molecular physics, social sciences, and economics to model many-body interactions in graph-like systems. However, GNNs are inherently local and can s...