LexiCan: Lexicographic Canonicalization of Point Clouds for Machine Learning Applications

Daniel Sanchez, Djordje Mihajlovic, Federica Valeau, Luka Benić, Raghuwansh Raj +2

Canonicalization resolves the rotational and permutation ambiguity of 3D point clouds by selecting a unique orbit representative, maintaining their geometric information while allowing standard architectures, such as Transformers, to operate on them. Existing canonicalizations, however, exhibit discontinuity jumps on molecular configurations and non-trivial invariance errors in popular molecular datasets, which lead to ambiguity in their representation. To bridge this gap, we introduce LexiCan, a canonicalization that is provably invariant under either $O(3)$ or $SO(3)$, empirically invariant to rotations to within $\sim 10^{-6}$ angstroms on the QM9 and QM-sym molecular datasets, and mitigates discontinuity jumps on QM-sym, while running orders of magnitude faster than an existing canonicalization. Finally, non-invariant models perform better on QM9 property prediction and ModelNet40 shape classification with LexiCan than with that canonicalization.