SE(3)-equivariant Graph Neural Networks for Learning Glassy Liquids Representations

Francesco Saverio Pezzicoli (1) , Guillaume Charpiat (1) , François P. Landes (1)

1 TAU - TAckling the Underspecified

Within the glassy liquids community, the use of Machine Learning (ML) to model particles' static structure in order to predict their future dynamics is currently a hot topic. The actual state of the art consists in Graph Neural Networks (GNNs) [BKGB + 20] which, beside having a great expressive power, are heavy models with numerous parameters and lack interpretability. Inspired by recent advances [TSK + 18], we build a GNN that learns a robust representation of the glass' static structure by constraining it to preserve the roto-translation (SE(3)) equivariance. We show that this constraint not only significantly improves the predictive power but also allows to reduce the number of parameters while improving the interpretability. Furthermore, we relate our learned equivariant features to well-known invariant expert features, which are easily expressible with a single layer of our network.

Domaines: Apprentissage [cs.LG]; Systèmes désordonnés et réseaux de neurones [cond-mat.dis-nn]; Matière Molle [cond-mat.soft]

Francesco Saverio Pezzicoli, Guillaume Charpiat, François P. Landes. SE(3)-equivariant Graph Neural Networks for Learning Glassy Liquids Representations. 2022. ⟨hal-03868206v2⟩