Schrödinger Bridges on Lie Group Manifolds for Probabilistic Intrinsic Generation

Generative modeling directly on geometric manifolds can avoid errors introduced by flattening non-Euclidean data, repeated ambient projection, and coordinate inconsistency in Euclidean representations. Schrodinger bridges provide a probabilistic generative framework for entropy-regularized transport between prescribed endpoint distributions. We study Schrodinger bridges for kinetic dynamics on Lie group manifolds with state X_t = (g_t, xi_t) in G x g, allowing endpoint observations to constrain only the variables that are actually measured. In particular, the entropy projection determines the conditional law of the unobserved endpoint velocities. For the same observed endpoint bridge, we develop two computational realizations: Wrapped-Kernel Bridge Calibration (WKBC) uses an explicit periodized kinetic kernel on compact Abelian groups, whereas Reciprocal Conditional-Control Bridge Matching (RCCBM) handles compact non-Abelian groups through two-sided endpoint calibration and mollified conditional-control matching. The canonical teacher-mixture path law is itself a Markov reciprocal law, so forward generation uses a calibrated initial law and one learned Doob controller. Moreover, we establish a modular error bound in the bounded-Lipschitz path metric that provides a clean separation of errors due to endpoints, control regression, initialization, discretization, and related approximations. Experiments on multiple Lie group manifold datasets validate the feasibility and consistency of our proposed method, covering protein and RNA torsions, SO(3), U(n), and the Protein Conformational Transition Pathway Generation task using mdCATH trajectories in a compact reduced representation. The source code is publicly available at https://github.com/cafferyzhang12/Schr-dinger_Bridge_on_LieGroup.

Learning Forced Multibody Dynamics on Lie Groups

We propose an architecture for learning the dynamics of mechanical systems based on discrete forced Euler-Lagrange equations on Lie groups using only position data. By formulating the dynamics directly on manifold-valued configuration spaces, the method naturally respects the geometric structure of the systems and preserves geometric invariants and conservation laws. The reliance on position measurements alone makes the framework applicable in settings where velocity data are unavailable or noisy. The approach extends naturally to multibody systems, accommodates external control inputs, and demonstrates strong performance on both synthetic and real-world datasets.

Diffeomorphic Optimization

Generative models learn data distributions that reside on a low-dimensional manifold within a higher-dimensional ambient space. Optimizing differentiable objectives on this manifold is challenging: the ambient loss landscape is high-dimensional, rugged, and non-convex. Direct gradient descent, blind to the manifold's geometry, quickly drifts off it. Diffeomorphic optimization starts from the observation that diffusion and flow models provide a map from the data manifold to a much simpler base space in which we perform gradient descent. Using differential geometry, we show this is equivalent to Riemannian gradient descent on the data manifold up to $\mathcal{O}(λ^2)$ corrections, keeping trajectories on-manifold by construction and yielding a smoother optimization surface. For protein design, we extend diffeomorphic optimization to the matrix Lie groups $\mathrm{SO}(3)$ and $\mathrm{SE}(3)$, deriving an autograd-compatible $\mathrm{SO}(3)$ gradient and a generalized adjoint-state method for backpropagation through Lie-group ODE solvers. Diffeomorphic optimization improves over tuned guidance on secondary-structure targeting with FrameFlow ($91.3\%$ vs. $63.3\%$ of residues in the Ramachandran target), outperforms OC-Flow on peptide binding affinity at $2\times$ the speed, and reduces Rosetta energies by thousands of units across the PDB test set for structures with hundreds of residues.

The Token Is a Group Element: On Lie-Algebra Attention over Matrix Lie Groups

We place the attention token on the group: a token is an element $g_i$ of a matrix Lie group $G$ -- a bare transformation, with no feature payload and no external action $ρ(g)$ carrying it. To our knowledge this is the first attention construction whose tokens are bare matrix Lie group elements: their score is the closed-form algebra norm of the relative pose rather than a learned kernel, and it reaches the affine full-frame groups that every irrep- or surjective-exp-based method must exclude. We call it Lie-Algebra Attention. Once tokens are group elements, the rest follows with none of the usual representation-theoretic machinery. The relative geometry of a pair is canonical, $g_i^{-1} g_j$, so the pairwise invariant $w_{ij} = \log(g_i^{-1} g_j)$ is intrinsic rather than designed; equivariance under the diagonal $G$-action is tautological, and the cocycle condition holds automatically. The attention score is the negative squared algebra norm, $s_{ij} = -\|\log(g_i^{-1} g_j)\|_λ^2/τ$: the canonical proximity kernel under a block-weighted Frobenius inner product, with no irreducible representations, spherical harmonics, Clebsch-Gordan products, or learned kernel. The construction applies to any matrix Lie group on a chosen logarithm chart containing the relative poses, including the non-compact non-abelian affine groups with scale and shear that no vector-token attention method reaches: neither the irrep tradition nor surjective-exp methods. Three sequence-completion experiments, on SE(2), SO(3), and Aff(2), bear this out: the closed-form score matches a learned MLP kernel on the same invariant and outperforms it on SE(2), using 50 to 80x fewer score parameters, while a vector-token baseline breaks invariance by five to twelve orders of magnitude.

LieBN: Batch Normalization over Lie Groups

Manifold-valued measurements are prevalent in various machine learning tasks. Recent advances have extended Deep Neural Networks (DNNs) to operate on manifolds. These extensions have been accompanied by normalization techniques tailored to different geometries, collectively referred to as Riemannian normalization. However, most existing Riemannian normalization methods are either designed for specific manifolds or fail to effectively normalize manifold-valued sample distributions. To address these limitations, we propose LieBN, a framework for Riemannian Batch Normalization (RBN) over Lie groups. Our approach leverages the theoretically convenient left- and right-invariant metrics, which naturally exist in every Lie group, and provides theoretical guarantees for controlling the Riemannian mean and variance. We instantiate LieBN across nine distinct geometries: four on the Symmetric Positive Definite (SPD) manifold, one on the group of rotation matrices, and four on the manifold of full-rank correlation matrices. Notably, among the SPD metrics, we introduce a novel right-invariant metric and extend three existing Lie group structures via matrix power deformation. Experiments on different manifolds validate the effectiveness of our framework. The code is available at https://github.com/GitZH-Chen/LieBN.git.