Information Routing in Atomistic Foundation Models: How Task Alignment and Equivariance Shape Linear Disentanglement
This paper introduces Compositional Probe Decomposition (CPD) to demonstrate that linear disentanglement of geometric and compositional information in atomistic foundation models is primarily driven by task alignment rather than architecture, revealing a significant performance gradient where models trained on specific properties like HOMO-LUMO gaps outperform energy-trained models and exhibit symmetry-dependent information routing.