Taoyong Cui
Publications
Support Operation Factorization: Compositional Readout of Frozen Vision Encoders under Controlled Interventions
Compositional analysis of frozen vision encoders should determine both what changed and where it changed. Standard factor probes score these axes separately, however, and can reward multiple operations that reuse the same predicted slot. We call this failure operation laundering. We introduce an injectively aligned leave-one-cell-out protocol over support x operation grids and SO-OPF, a readout that factors cell energy into support salience and a competitive operation posterior. This formulation separates two questions that aggregate scores conflate: whether the carrier composes held-out bindings when the grid is known, and whether that grid can be recovered from flat cell labels. With frozen DINOv3 features, known factorial assignment reaches 0.874 injective accuracy on Shapes3D-Extended and 0.799 on globally image-disjoint COCO; learning the assignment from flat labels reaches 0.769 and 0.762, respectively. Under matched-axis-aware supervision on Shapes3D, the factored carrier improves learned-assignment accuracy from 0.653 to 0.841 over a dense carrier and eliminates its laundering gap. SigLIP2 replicates the COCO separation. A rebuilt MuJoCo substrate exposes a boundary: learned-assignment accuracy is 0.569 with DINOv3 and 0.484 with SigLIP2, with substantial slot collapse. Thus factored readout and injective evaluation recover held-out bindings on two substrates while exposing, rather than hiding, a renderer-specific failure boundary; they do not establish universal recovery from flat labels.
An SO(3)-equivariant reciprocal-space neural potential for long-range interactions
Long-range electrostatic and polarization interactions play a central role in molecular and condensed-phase systems, yet remain fundamentally incompatible with locality-based machine-learning interatomic potentials. Although modern SO(3)-equivariant neural potentials achieve high accuracy for short-range chemistry, they cannot represent the anisotropic, slowly decaying multipolar correlations governing realistic materials, while existing long-range extensions either break SO(3) equivariance or fail to maintain energy-force consistency. Here we introduce EquiEwald, a unified neural interatomic potential that embeds an Ewald-inspired reciprocal-space formulation within an irreducible SO(3)-equivariant framework. By performing equivariant message passing in reciprocal space through learned equivariant k-space filters and an equivariant inverse transform, EquiEwald captures anisotropic, tensorial long-range correlations without sacrificing physical consistency. Across periodic and aperiodic benchmarks, EquiEwald captures long-range electrostatic behavior consistent with ab initio reference data and consistently improves energy and force accuracy, data efficiency, and long-range extrapolation. These results establish EquiEwald as a physically principled paradigm for long-range-capable machine-learning interatomic potentials.