Optimal Transport

Many modern generative modeling methods, including diffusion models, normalizing flows, and flow matching, estimate transport maps or plans between distributions without explicitly targeting an optimal transport (OT) map. In applications like generative modeling, the transport cost itself is irrelevant, and this makes it natural to target maps which are more tractable from either a statistical or computational standpoint. In this short note, we formalize the task of estimating any valid transport map in a rigorous minimax framework. One consequence of this framing is that it yields sample complexity lower bounds for any method whose learned object is evaluated as a transport map or plan, including flow matching and diffusion-based generative models, in settings where direct analysis would be challenging due to the analytic complexity of the methods and their target maps. We observe that, under standard, though strong, stability assumptions from the OT literature, estimating any valid transport map is statistically as hard as estimating the OT map. We complement these results with some examples showing that when these stability assumptions fail, alternative transport maps can be learned substantially more accurately than the OT map. Our minimax framing provides a rigorous foundation for understanding the statistical limits of modern transport-based generative methods and clarifies when targeting sub-optimal maps can provide real statistical advantages.

Covariance matrices serve as compact descriptors of feature distributions in many machine-learning pipelines, including domain adaptation and Gaussian embeddings. Under a centered Gaussian approximation, the unregularized Wasserstein-2 optimal-transport (OT) discrepancy admits a closed form on covariances given by the Bures-Wasserstein (BW) objective on the symmetric positive definite (SPD) cone. We propose ITSPACE (Iterative Transport for Stable Proximal Alignment of Covariance Embeddings), a proximal majorization-minimization method that directly optimizes this exact BW objective through closed-form updates in a square-root factorization. In exact arithmetic, each iteration satisfies a sufficient-decrease inequality for the BW objective; under inexact polar computations, we provide an explicit certificate-gap bound controlling deviations from exact descent. The resulting iterations preserve PSD structure by construction and naturally support rank-restricted factors, making ITSPACE well-suited as a lightweight inner-loop primitive in settings where adaptation must be performed from unlabeled target batches under strict step and compute budgets. Across real-world covariance-alignment benchmarks, ITSPACE reaches low-BW-gap solutions substantially faster than BW-gradient descent, methods based on other covariance geometries, and entropically regularized sample-OT baselines.

These notes recapitulate the high level mathematical principles behind different techniques for generative modeling. I show the connections between optimal transport and standard techniques such as Schr{ö}dinger bridge and flow matching.

Concept Bottleneck Models (CBMs) promise transparent reasoning by predicting through human-interpretable concepts, yet their effectiveness fundamentally depends on how well visual and textual representations are aligned or matched. Existing vision-language CBMs often rely on pre-aligned encoders or global cosine similarity, which obscures fine-grained concept localization and fails to reflect true semantic geometry. In this work, we rethink concept alignment as a dynamic cross-modal transport process instead of static projection and propose the Optimal Transport Flow Concept Bottleneck Model (OTF-CBM). It first learns a data-driven semantic cost via Inverse Optimal Transport to measure cross-modal distances, and then performs unbalanced optimal-transport-based flow matching to model semantic transitions between visual patches and textual concepts. With velocity-based concept activation, OTF-CBM captures interpretable geometric relations without ODE integration. Experiments further show that OTF-CBM achieves superior classification accuracy and concept faithfulness, offering a new geometric and dynamical perspective for interpretable cross-modal reasoning.

Optimal transport (OT) has become a central language for comparing probability measures, but exact balanced OT is often both too rigid for data with missing, created, or destroyed mass and subject to unfavorable high-dimensional sample complexity. Entropic regularization and unbalanced relaxations address these limitations in complementary ways. Entropy smooths the geometry, improves statistical behavior, and enables fast Sinkhorn-type algorithms, while unbalanced marginal penalties replace hard conservation constraints by divergence terms adapted to noisy empirical data. This paper studies the sample complexity of entropic unbalanced OT at the level of the optimal coupling, rather than only the scalar transport value. We develop a translation-invariant dual formulation, prove compactness and strong convexity properties for the intrinsic dual variables, and convert these geometric estimates into high-probability finite-sample bounds for empirical couplings. The results clarify why regularization is a practical necessity in machine learning applications: it softens the curse of dimensionality, reduces the number of samples needed for stable transport estimation, and keeps the resulting estimators compatible with scalable Sinkhorn-type solvers.

A growing family of training-free solvers -- FlowDPS, FLOWER, PnP-Flow and their diffusion ancestors (DPS, DAPS) -- repurpose a pretrained flow-matching prior to solve imaging inverse problems by adding a measurement-guidance term to the deterministic probability-flow ODE. Despite strong empirical results, what these per-step corrections actually approximate -- and how far the resulting samples are from the true posterior $p(x\mid y)$ -- has not been characterized. We give a posterior-transport account of flow-based inverse problem solving. Our starting point is a simple but consequential fact: for a \emph{deterministic} flow prior, Bayesian conditioning is realized entirely by a \emph{reweighting of the source distribution}, not by a drift correction; pushing the reweighted source through the \emph{unmodified} velocity field yields exact posterior samples. From this we show that trajectory-guidance solvers can be read as the minimum-kinetic-energy \emph{correction} field needed to morph the unconditional source into the posterior, and that FlowDPS / FLOWER / PnP-Flow correspond to distinct zeroth-order / Gaussian / proximal approximations of this single object; we bound the resulting posterior bias in Wasserstein distance. A controlled $2$D study with a closed-form posterior confirms the theory decisively: source reweighting matches the true posterior to the Monte-Carlo floor on every metric, whereas trajectory guidance incurs $200$--$800\times$ larger error and collapses posterior modes, \emph{regardless of guidance strength}. Guided by the analysis we propose a cheap, principled velocity-correction solver that is competitive across two in-domain priors (AFHQ, CelebA) and two out-of-distribution settings while, unlike point-estimate source-space optimizers, producing diverse posterior samples with uncertainty that correlates with reconstruction error.

The space $\mathcal{P}_2(\mathbb{R}^d$) of probability measures with finite second moment carries a natural geometry: the quadratic Wasserstein distance W_2 makes it a complete metric space and, following Otto, a (formal) Riemannian manifold whose geodesics are the optimal-transport interpolations. On this manifold, the gradient flow of the free energy F(rho) = KL(rho || π) is exactly the Fokker-Planck equation, and its implicit-Euler discretization is the JKO scheme. This is the geometry underlying diffusion models: the forward process descends the free energy, and each denoising step realizes one JKO step, which recovers DDPM, DDIM, NCSN/SMLD, and Energy Matching; this is one scheme, not separate theories. The same manifold supports a second variational principle. Its geodesics - the minimum-action curves of the Benamou-Brenier formula - are precisely the optimal-transport paths that Flow Matching learns. Fixing both endpoints and following the geodesic, generation becomes a deterministic ODE along a straight line, hence far fewer sampling steps. Placing both families of models on one manifold makes their relationship exact: diffusion follows a free-energy gradient flow, an initial-value problem; optimal-transport Flow Matching follows a Wasserstein geodesic, a boundary-value problem. The two reach the same endpoints along different paths.

Meshes are among the most common 3D scene representations, but directly generating meshes is challenging because the representation contains important symmetries, including permutation invariance of faces and vertices. MeshFlow learns to generate triangle meshes directly as triangle soups, avoiding the need to serialize meshes into long autoregressive sequences. We adopt equivariant optimal-transport flow matching models that respect the key symmetries of triangle soups: arbitrary permutations of faces and permutations of the vertices within each face. Toward this goal, we propose a simple yet effective modification to the Diffusion Transformer architecture, resulting in a scalable network capable of modeling a velocity field while maintaining the desired equivariance. We further introduce an optimal-transport-based training objective that improves convergence by eliminating supervision signals that violate these symmetries. MeshFlow achieves mesh quality comparable to state-of-the-art autoregressive mesh generators while providing about an 18$\times$ speedup during inference. Project page is at https://qiisun.github.io/MeshFlow/.

A finite agent, a machine's digital twin or any bounded reasoner, infers a fixed and noisy world through finite sensors, so its coherent output is a belief: a probability density over states (the Bayes posterior). Such an agent stops short of certainty, and revising a belief carries a cost. We propose a framework for belief costs based on optimal transport, motivated by these facts. We pose two postulates. P0 (the arena): a revision cost is a scalar price on optimal transport, so beliefs live in Wasserstein space. P1 (uniform pricing): one nat of knowledge costs the same metric length everywhere, the eikonal condition. Among conceivable pricing rules we study this one. Under P0 and P1 the cost metric is optimal transport conformally reweighted by Fisher information, $\tilde g_{e,U}=2(e+U)\,g_{W_2}$, and the Fisher family is a characterization: among continuous reliefs, uniform pricing is equivalent to $U=cJ$. Two consequences follow on the conformal class. Certainty sits at infinite cost-distance once the relief dominates the Fisher information, so a well-posed inference has a cost floor diverging at certainty (necessity conjectural beyond power laws). On location-scale leaves the geometry is hyperbolic, and the Stam bound places the Gaussian as the most curved one (at $e=0$). The results are geometric, in nats, and hold up to units: a change of cost unit rescales all distances and preserves every conclusion (boundary, eikonal family, hyperbolicity, Gaussian extremum), a gauge theorem; a global change of state units at $e=0$ is an isometry; the content lies in signs, rankings and ratios. Via Landauer (one nat worth $k_BT$) the cost floor becomes an energy floor: revising toward certainty would demand unbounded energy. Physics anchors the unit and enters no theorem. Removing either postulate leaves the selection open.

Conveying complex objectives to reinforcement learning (RL) agents often requires meticulous reward engineering. Preference-based RL (PbRL) offers a promising alternative by learning reward functions from human feedback, but its scalability is hindered by high labeling costs. Inspired by advances in Video Foundation Models (ViFMs), we present Video-based Optimal Transport Preference (VOTP), a semi-supervised framework that learns effective reward functions from only a handful of labels. By leveraging optimal transport to align visual trajectories within the rich representation space of ViFMs, VOTP effectively generates high-fidelity pseudo-labels for large amounts of unlabeled data, substantially reducing human supervision. Extensive experiments across locomotion and manipulation benchmarks demonstrate the superiority of VOTP, which outperforms state-of-the-art offline PbRL methods under limited feedback budgets. We also showcase the robustness of VOTP in the presence of visual distractors and validate its utility on real robotic tasks, where it learns meaningful rewards with minimal human input.

Coherent Point Drift (CPD) is widely used for rigid point cloud registration because of its soft correspondences and closed-form parameter updates. However, CPD's target-side marginal constraint forces every observation, including outliers, to receive exactly unit probability mass. This assumption degrades registration accuracy under heavy outliers and partial overlap. Optimal transport (OT) methods can handle missing mass through unbalanced formulations, but require hand-tuned annealing schedules. In this paper, we propose Sinkhorn-CPD, which replaces CPD's target-side marginal constraint with dual Kullback-Leibler penalties, allowing the algorithm to discard outliers on both sides. The resulting formulation is a fully unbalanced entropic optimal transport problem, which can be efficiently solved by generalized Sinkhorn iterations. Moreover, Sinkhorn-CPD preserves the closed-form Procrustes and variance updates of CPD. In our method, the variance sigma^2 plays the role of the entropic regularization parameter, which induces an automatic annealing schedule from diffuse to sharp correspondences without manual temperature tuning. Experiments on synthetic, cross-category, and scan-to-CAD benchmarks show that Sinkhorn-CPD achieves state-of-the-art accuracy, with strong robustness to outliers and partial overlap.

One-Shot Federated Learning (OSFL) addresses extreme communication regimes in which clients interact with the server only once, amplifying the impact of heterogeneous client data distributions. In particular, the interaction of domain shift and label shift across clients induces misaligned feature representations that cannot be corrected through iterative optimization. Existing OSFL methods rely on distillation, server-side generation or ensemble-based aggregation, but assume aligned representations or address domain and label shift separately. We introduce SLOT-Align (Single-round, Learning-free Optimal Transport Alignment), a geometry-aware feature harmonization framework for OSFL. SLOT-Align uses a shared frozen encoder to extract compact feature statistics, constructs a global reference via Bures-Wasserstein barycenters, and aligns local representations using closed-form geodesic optimal transport maps. The method is computationally efficient and can be combined with existing OSFL pipelines relying on frozen encoders without modifying their training procedures. Extensive experiments across multiple benchmarks, pretrained backbones, and OSFL methods show that SLOT-Align consistently improves accuracy and robustness under joint domain and label shift.

We introduce, to our knowledge, the first deep generative modeling framework for probability distributions continuously supported on compact metric graphs. Given source and target measures on a metric graph, our method embeds the graph into a smooth ambient space, solves an entropic Kantorovich problem via a neural semidual parameterization, and projects generated samples back onto the original graph. We study two embedded geometries: an extrinsic Euclidean realization and the intrinsic tropical Abel--Jacobi embedding into the Jacobian torus. In both cases, the resulting generator is graph-supported by construction. We prove that, in the joint limit of increasing neural expressivity, the learned generator converges weakly to a valid transport coupling between the original graph measures. Empirically, across a range of geometrically distinct graphs, our method matches or improves upon heuristic transport baselines based on discrete graph OT, while scaling more favorably. Finally, we demonstrate scalability on real-world urban mobility data by training our model on one million Uber pickup locations in Manhattan, New York City.

The coupling in flow matching -- the rule pairing noise vectors with data points -- is typically treated as a computational choice. We show that this coupling can instead serve as an alignment interface: by matching noise and data according to a target molecular property, it embeds controllable structure directly into the learned flow field. Building on this view, we introduce Reward Transport, which uses optimal transport coupling at training time to align a scalar noise-space coordinate with molecular rewards; at inference, varying this coordinate steers the generated distribution without requiring an oracle, reward model, gradient guidance, or additional computation. In the coupling-preserving limit, thresholding this coordinate recovers the Cross-Entropy Method's truncated reward distribution, providing a principled, continuously adjustable distribution-level control knob. Empirically, on ZINC-250K and GuacaMol, sweeping the scalar induces monotone control of logP and consistent QED control over its operating range; most tellingly, the same knob produces opposite structural responses for different targets, growing molecules for logP but shrinking them for QED, which rules out a generic size bias. The interface is complementary to classifier-free guidance and conditional flow matching, while a negative result under epsilon-prediction diffusion clarifies where coupling-level alignment is structurally absent. Code: https://github.com/KehanGuo2/reward-transport

Cities deliver basic services through mixed public-private facility networks, including schools, clinics, transit providers, and subsidized service points. In these systems, planners often observe where households go, but not the latent cost function through which they trade off factors such as distance, price, and institutional access. We study this urban problem through school choice in the Philippines, where the country's largest national education subsidy is intended to redirect learners from congested public schools to participating private schools. Treating school-to-school enrollment flows as an entropic optimal transport plan, we recover latent choice costs using two complementary inverse optimal transport models: an interpretable distance-banded model with a subsidy term, and a neural cost model trained through a differentiable Sinkhorn forward pass. Applied to 283{,}016 learner trips across 23{,}820 observed flows in the most populated region, the framework estimates a subsidy-equivalent distance, $λ^{(k)}$, interpreted as the kilometers of perceived travel cost offset by the subsidy. The case demonstrates how administrative origin-destination data can be transformed into interpretable planning metrics for accessibility-aware subsidy design, facility siting, and urban service allocation.

Optimal Transport has become recently a powerful method for domain adaptation by aligning source and target distributions. We study a supervised domain adaptation problem where source and target domains are related by a rotation or a translation or a homothety in $\mathbb{R}^2$. We prove that the optimal transport map recovers the underlying map when using a $p-$norm cost with $p \geq 2$. Based on this insight, we develop a method combining $K-$means and optimal transport to estimate the underlying map, enabling adaptation of linear regression models when target data is scarce. Simulations demonstrate improved performance over baseline methods. Rather than relying on highly expressive deep learning architectures, we focus on classical machine learning models to emphasize interpretability and theoretical insight. This perspective allows us to explicitly characterize the role of optimal transport in recovering geometric transformations such as rotations, translations, and homotheties. Our contributions include a theoretical result linking optimal transport and rotations, translations and homothecies in $\mathbb{R}^2$, and a practical method for adaptation in linear regression offering both conceptual clarity and applied value in domain adaptation tasks in this space.

Optimal transport (OT) has been shown to detect hallucinations in neural machine translation (NMT) by measuring the geometric distance between cross-attention distributions and a reference distribution, without any supervision. We extend this analysis to all six decoder layers of the Fairseq DE-EN model ($N=3{,}414$), showing that Wass-to-Unif and Wass-to-Data are complementary detectors specialised across hallucination types, that detection is concentrated in layers L1--L4 with L5 anti-predictive for subtler types, and that hallucinated translations lack the exploratory attention phase present in correct translations from the first decoding step. We further evaluate whether the geometric signal transfers to abstractive summarization faithfulness detection: our unsupervised OT detector on AggreFact ($N=1{,}116$) achieves $57.2\%$/$57.6\%$ balanced accuracy on CNN/XSum -- above chance but substantially below supervised MiniCheck-Flan-T5-L($69.9\%$/$74.3\%$). This gap is principled: unlike NMT hallucinations, unfaithful summaries can attend correctly to source tokens while misrepresenting their content, a failure mode invisible to concentration-based OT metrics by construction. Structural experiments on T5-base confirm consistent decoder organisation across depth, with Layer3 showing peak concentration and Layer12 being most critical for generation quality. Together, the results establish OT on cross-attention as a reliable detector when the failure mode is source disengagement, a principled interpretability tool regardless of task, and fundamentally limited when faithfulness failures occur downstream of attention.

Low-rank optimal transport (OT) mitigates the quadratic scaling of classical solvers, yet existing approaches rely heavily on first-order mirror-descent updates that require careful hyperparameter tuning and ignore the optimization landscape's curvature. To address these limitations, we propose a unified Riemannian geometric framework for low-rank OT, modeling balanced and unbalanced rank-$r$ positive factored couplings as novel smooth embedded submanifolds of the positive orthant. By equipping these manifolds with the Fisher-Rao product metric, we derive tractable formulations for Riemannian projectors, retractions, and Hessian-vector products. Our cost-agnostic framework seamlessly extends to linear OT, Gromov-Wasserstein (GW), fused GW, and their unbalanced counterparts. For balanced OT, our geometric ingredients are computed via efficient conjugate-gradient and iterative Bregman updates. For the unbalanced OT, our operations elegantly reduce to closed-form scalings, completely eliminating inner iterative loops. In both regimes, per-iteration complexity scales linearly with dataset size, and we provide a rank-sufficiency certificate for global optimality verification. Extensive experiments across a range of problem sizes demonstrate that our regularization-free first- and second-order solvers achieve faster convergence and superior performance over existing state-of-the-art low-rank OT solvers.

We introduce Temporal Sheaf Neural Networks (TSNN), a temporal link prediction framework that equips each node with a time-varying orthogonal frame and compares node states only after explicit transport between local coordinate systems. In contrast to existing continuous-time graph models that operate in a shared global embedding space, TSNN models node-specific and evolving interaction semantics through dynamic local frames. The model parameterizes per-node frames via efficient low-rank Householder products, preserves stored hidden states exactly under frame updates, and uses a geometric-residual decoder that anchors predictions on transported distances while learning residual corrections. All computations are strictly causal and use only the pre-event history. We show that the symmetric degree-normalized sheaf Laplacian is orthogonally similar to the symmetric normalized graph Laplacian, with the random-walk normalized form similar in the corresponding degree metric; the full-active, feature-scaled diffusion used by TSNN is exactly a metric-gradient step on the combinatorial sheaf Dirichlet energy, with a degree-free monotone-descent and non-expansiveness guarantee. Frame drift perturbs updates only linearly. Across TGB v2 link-prediction and temporal-heterogeneous leaderboards, together with the DGB benchmark suite, TSNN matches or surpasses the strongest prior methods on most benchmarks, with the largest improvements on graphs exhibiting strong node-role heterogeneity. Ablations confirm the distinct benefit of dynamic frames, orthogonal transport, and geometric-residual decoding.

Modern generative models often define an entire probability path from a simple prior to the data law, rather than only an endpoint map. Diffusion models follow stochastic denoising paths, flow matching learns transport fields, consistency and distillation methods compress paths into one or a few steps, adversarial models match terminal distributions, and VAEs generate through latent kernels. Existing unifying views mainly describe how such paths are constructed. We study a complementary question: when is a generated probability path self-consistent? We define a self-consistent generative path as a random fixed point of admissible local variational transport corrections. In this framework, a local correction is specified by a random variational transport operator combining a divergence or geometry term, an energy term, and a structural constraint. The framework contains random regularized optimal-transport proximal steps as a structured instance, while also allowing non-OT divergences, latent kernels, adversarial constraints, causal discrete kernels, and terminal one-step maps. The theory yields a random fixed-point path residual (R-FPR), which measures the gap between the actual generated path and an admissible local correction. We prove well-posedness, random fixed-point existence and attraction, non-contractive existence, residual-to-generation error bounds, empirical residual concentration, proxy perturbation bounds, continuous-time limits, and operator-level generalization with model-specific corollaries. The resulting theory turns endpoint matching into path self-consistency testing and provides a residual-control principle for diagnosing failures, regularizing training, and guiding adaptive sampling across diffusion, flow, one-step, VAE, GAN/WGAN, and autoregressive generators.

Automatic evaluation is critical for high-stakes text generation, where errors often involve omitted findings, hallucinated content, polarity reversals, location changes, uncertainty mismatches, and temporal-comparison errors rather than low surface similarity alone. Radiology report generation provides a challenging test case because generated reports must preserve structured clinical evidence across sources. We present RadOT-Eval, an interpretable structured-evidence optimal transport framework for offline auditing of radiology report generation. RadOT-Eval decomposes reference and candidate reports into attribute-structured clinical evidence units, aligns corresponding evidence using entropy-regularized optimal transport, and uses clinically meaningful side-channel discrepancies in a monotone risk model to predict error burden. All transport, feature, and readout choices are selected using the ReXVal dataset, and the frozen system is evaluated on the independent RadEvalX dataset. RadOT-Eval achieves Spearman correlations of 0.715, 0.548, and 0.399 with total, clinically significant, and clinically insignificant annotated error burden, respectively, yielding higher point estimates than standard evaluation metrics and the open-source large language model (LLM)-based evaluator GREEN-radllama2-7B. In a frozen auxiliary corruption-sensitivity stress test on ReXErr-v1, RadOT-Eval achieves 0.768 AUROC and a 0.990 corrupted-greater-than-clean paired win rate. These results show that structured evidence transport provides an auditable, rank-oriented evaluation tool for high-stakes generated clinical text under ReXVal-only model selection and frozen RadEvalX testing.

Understanding and comparing structures in scalar fields is a central challenge in scientific visualization, with applications ranging from feature analysis to temporal and structural comparison. The Morse-Smale (MS) complex provides a natural representation by decomposing a scalar field into regions induced by gradient flow. However, existing approaches typically rely on graph-based representations, capturing relationships between critical points while discarding region-level structure. In this work, we represent the MS complex as a hypergraph, where critical points form nodes and regions define hyperedges. We introduce MS-COOT, a co-optimal transport distance that jointly computes correspondences between critical points and regions. This formulation enables explicit region-to-region matching within a distance-based framework, allowing identification of region-level events such as splitting and merging. We instantiate this framework with domain-specific components, including a hypernetwork function encoding critical point-region relationships, persistence-based probability measures that emphasize topologically significant features, and a sample cost term that incorporates critical point attributes. We evaluate MS-COOT on five datasets spanning 2D simulations, 3D surface meshes, and volumetric data. Our results show that MS-COOT captures region-level structural changes that are not reflected by graph-based distances, while achieving strong performance in downstream tasks such as classification and resolution discrimination.

Vision-language models (VLMs) enable visual recognition from semantic class descriptions, which makes them attractive when target annotations are scarce or unavailable. Most deployment pipelines, however, first choose a single VLM and then adapt that model to the unlabeled target set. This single-backbone paradigm hides a critical assumption: the selected VLM is already compatible with the target domain. In realistic cross-domain deployment, several general-purpose and domain-specialized VLMs may be plausible, yet no instance-level target labels are available to identify the reliable ones. Deployment therefore requires a coupled solution for model selection, target adaptation, and prediction integration. We revisit this problem from a system-level multi-VLM perspective. Our central observation is that the three decisions above depend on the same latent object: a trustworthy sample-class structure in the target set. Different VLMs may encode different transfer biases and produce conflicting predictions, but their outputs can still provide complementary evidence for estimating this structure. We propose One Stone, Three Birds, a training-free framework based on self-adaptive optimal transport. Given a pool of frozen candidate VLMs, OSTB estimates a consensus sample-to-class transport plan without updating VLM parameters. The learned transport structure is then reused for all deployment objectives: model selection is performed by ranking the combined semantic and visual reliability induced by the consensus plan; target adaptation is obtained by fitting transport-conditioned visual classifiers; and ensembling is implemented through reliability-aware probabilistic integration. Extensive experiments on natural-image, remote-sensing, and medical-pathology benchmarks show that OSTB improves model ranking, adaptation stability, and ensemble robustness under heterogeneous candidate pools.

A small Wasserstein distance does not certify that a transformation is admissible. In evidence-constrained, semantic, causal, physical, monotone, or risk-sensitive learning, one must ask not only how far two probability laws are, but whether mass has moved in a direction allowed by available information. We introduce conditional random ordered transport spaces (CROTS), a class of $L^0$-valued spaces of random probability measures equipped with a Wasserstein ambient metric, a closed stochastic order, hard and soft ordered transport discrepancies, and a conditional risk functional for evaluating order violation under an evidence sigma-field. The central object is an order-admissible transport geometry for random measure-valued dynamics, distinct from cone-valued metrics, ordered Kantorovich constructions, random Wasserstein spaces alone, and model-specific residuals for generative paths. We develop the foundations of CROTS as a space theory for reliable distributional learning. The results include well-posedness and duality for hard and soft ordered transport, soft-to-hard variational convergence, measurability and completeness of the random lifted space, reductions to classical Wasserstein and ordered geometries, ordered geodesics, constrained barycenters and projections, conditional risk-transport duality, and separation of order-violating distributions. The main stability theorem shows that random learning dynamics may converge in the ambient Wasserstein metric while its local admissibility leakage follows a separate conditional order-risk recursion. The resulting asymptotic order-risk floor provides a mathematical language for evidence overreach, ordered distribution shift, robustness failure, and admissible distributional dynamics.

Optimal transport couplings are probabilistic objects, while many learning pipelines require deterministic maps. In Euclidean space, barycentric projection converts a coupling into a map by taking conditional expectations, but on a Riemannian manifold curvature and cut loci make this operation nontrivial. We develop a framework for barycentric projections of transport couplings on Riemannian manifolds. The intrinsic projection maps each source point to the conditional Fréchet mean of its destination law and is shown to be the best deterministic representative under squared geodesic loss. The corresponding minimum value is an integrated conditional Fréchet variance, which vanishes exactly for map-induced couplings and therefore defines a conditional-variance Monge defect. We also study a tangential log-exp projection, prove its Euclidean exactness, its compatibility with Brenier-McCann maps in the Monge case, and its interpretation as the first unit Riemannian gradient update for the intrinsic objective. For discrete couplings, both constructions decompose row-wise into weighted Fréchet mean and log-exp problems. Experiments on spherical data, synthetic SPD data, and real EEG covariance matrices support the proposed division of roles: the intrinsic projection is the variational representative, while the tangential projection is a useful local displacement surrogate.

We study the minimax rate of estimating a future value $μ_{t_n+h}$ of a curve $t\mapstoμ_t$ in the $2$-Wasserstein space $\mathcal{P}_2(\mathbb{R}^d)$ from finitely many noisy snapshots of its past, under an adiabatic bound $\|\nabla_t^k v\|\le\varepsilon$ on the $k$-th covariant derivative of the velocity field. Our central result is a unified temporal-spatial minimax lower bound: over regular, locally transport-rich subclasses, every estimator incurs $W_2$-risk with $M$-exponent $γ_d(k+1)/(k+1+γ_d)$, $γ_d=\min(1/d,1/2)$ ($M$ the total sample size). It follows from a temporal-to-spatial reduction: the smoothness budget defines a reachable $W_2$-ball into which a transport packing is embedded along the time axis, and the information of the entire snapshot experiment is controlled by a Fano argument -- the spatial packing is classical, but its smoothness-admissible temporal embedding and the full-window analysis are new. The bound interpolates a dimension-free extrapolation floor of order $\varepsilon h^{k+1}$ -- the irreducible cost of an unobserved future, present even with the exact past -- and the spatial estimation curse $M^{-γ_d}$, recovering the static distribution-estimation rate as $k\to\infty$. We state the lower bound in a design-dependent form -- with a design-weighted effective sample size -- valid for arbitrary observation times, and obtain the closed-form exponent in the dense (equispaced) regime. The matching upper bound is established at $k=0$ (rate $M^{-1/(d+1)}$, $d\ge3$) and, in a translation submodel, for all $k$; for $k\ge1$ a covariant estimator attains the rate conditionally on two estimates (a comparison-geometry bias bound and an optimal-transport map-estimation rate), leaving the unconditional general-$k$ upper bound as an open problem. Numerical experiments on synthetic curved and flat families corroborate the predicted exponents.

The success of generative molecular design hinges on a model's steerability toward high-reward samples. Because many molecular properties are intrinsically linked to molecular size, accurately capturing the joint distribution of properties and the number of atoms is essential. However, current diffusion and flow-based models fix the number of atoms, which ultimately limits their ability to navigate this complex relationship. To address this, we introduce Morph, a flexible-size generative model for conditional and unconditional 3D molecular design based on geometric graphs. By dynamically adapting size, Morph can seamlessly integrate existing structural priors, like scaffolds, and significantly enhances property steering. We show that Morph matches current fixed-size state-of-the-art models while offering the benefit of unparalleled sampling flexibility. We demonstrate out-of-distribution generation in regimes where previous models fail, paving the way for enhanced generative modeling for molecular design.

Generative Flow Networks (GFlowNets) are a framework for sampling structured objects via stochastic trajectories in a directed graph. In this work, we establish a theoretical connection between non-acyclic GFlowNets and optimal transport (OT). We show that fixing the initial flow distribution in a minimum-flow GFlowNet reduces its objective to a Kantorovich OT problem with graph-induced shortest path costs. At the optimum, the learned GFlowNet policy therefore encodes an optimal transport plan from the source distribution to the target distribution: we show that sampling trajectories from the minimum-flow GFlowNet recovers the corresponding optimal coupling. Our formulation enables applying the GFlowNet learning framework to OT problems on large graphs via edge flows and neural parameterization. Experiments confirm agreement with exact OT solvers and demonstrate that GFlowNets can learn high-quality transport plans.

Dataset condensation aims to construct compact datasets from real data via synthesis or selection. However, existing approaches are ill-suited for diffusion model training: synthetic data generation often yields low-fidelity samples unsuitable for authentic modeling, while real subset selection typically fails to preserve the distributional geometry required by diffusion likelihood objectives. To address this, we propose to reformulate real subset selection as a geometry-aware distribution alignment problem. By incorporating one-sided partial optimal transport, our method selectively aligns a compact subset with the full data distribution while allowing unmatched mass in low-density regions, ensuring the preserved geometric structure necessary for effective diffusion model training. To further ensure distributional fidelity, we complement geometric alignment with lightweight feature-statistics and semantic consistency regularization. An efficient two-stage discrete optimization strategy is proposed to achieve this alignment objective. Extensive experiments across diffusion variants, subset sizes, image resolutions, and training rounds show that our method achieves superior fidelity and distributional coverage in diffusion model training. Codes are available at https://github.com/2018cx/GADC.

Flow matching (FM) has emerged as a powerful framework for learning dynamic transport maps between two empirical distributions. However, less explored is the setting with intermediate observed marginals that can help constrain the flows between the endpoints. This "multimarginal" regime is central to modeling temporal evolution in dynamical systems in many scientific domains that can sample sequential distributions. We tackle this problem with a novel approach that leverages the connection between FM and dynamic optimal transport (OT), softly steering the flow towards the intermediate marginals through potential terms in the dynamic OT action. By extending the conditional FM learning target to incorporate these potentials, we derive an efficient, simulation-free algorithm for multimarginal FM that offers considerable flexibility in the spatiotemporal dynamics of the learned flows. We demonstrate state-of-the-art performance and training efficiency of OT-potential FM (OTP-FM) on diverse single-cell RNA sequencing, oceanographic, and meteorological datasets. Our code is available at https://github.com/Bexorg-Inc/OTP-FM.

High-dimensional optimal transport is seldom available in closed form. The one-dimensional case is exceptional because the order of the real line is compatible with convex transport costs, making monotone rearrangement optimal. This paper studies when an analogous Monge structure can be recovered in higher dimensions from a partial order. We introduce a cone-compatible Monge geometry: a closed convex cone (K) induces the order (x\preceq_K y) whenever (y-x\in K), and is compatible with a cost if ordered pairs satisfy a Monge exchange inequality. For squared Mahalanobis costs (c_M(x,y)=(x-y)^\top M(x-y)), we prove a sharp characterization: compatibility holds exactly when (K) is acute under the (M)-inner product, namely (u^\top Mv\ge0) for all (u,v\in K), equivalently (K\subseteq K_M^*). Under this condition, measures supported on cone chains admit a quantile-type closed-form optimal coupling, yielding exact transport under the original ground cost rather than after projection or metric replacement. We distinguish the resulting cone-chain Wasserstein metric on canonically ordered chain distributions from an extended directed cone transport cost on general measures, and develop feasibility, duality, stability, approximation, Gaussian recovery, statistical, and computational results. The theory is complementary to sliced and tree Wasserstein distances: it is not a universal fast surrogate, but a way to obtain interpretable, direction-valid, original-space monotone transport for ordered high-dimensional data.

Flow matching models learn to transport samples from a simple prior distribution to a complex data distribution. When prior-data pairs are coupled via optimal transport (OT), the learned trajectories are straight and non-crossing, enabling fast, even single-step, generation. However, computing the OT coupling in high dimensions is intractable, and existing methods attempt to solve the OT problem, at the cost of persistent bias or significant overhead. Rather than solving for the OT coupling, we reformulate the problem. Once the prior is treated as a design choice rather than a fixed input, the OT coupling between prior and data is no longer unique. Many priors admit an OT-optimal identity coupling to the data, leaving us free to choose one that is also tractable to sample. We identify low-frequency projection of natural images as such a choice. The identity coupling between data and its low-frequency representation is empirically OT-optimal, the prior is structured enough to be sampled by a lightweight model at inference, and the remaining flow-matching task reduces to synthesizing high-frequency detail. Interpolating the prior with Gaussian noise further improves generation quality while preserving the OT coupling. The approach requires no modifications to the flow model itself, and integrates naturally with latent-space models, classifier-free guidance, and one-step generation frameworks. Across all benchmarks, our method reduces trajectory curvature by more than $2\times$ compared to existing flow matching methods, yielding better generation quality in the few-step regime.

Optimal transport (OT) provides a principled framework for mapping between probability distributions. Despite extensive progress, applying OT to large-scale data remains computationally demanding, and the resulting pointwise transport plans are often difficult to interpret. We introduce Optimal Mixture Transport (OMT), a scalable framework that shifts the transport paradigm from individual samples to mixtures of subpopulations, reformulating the transport problem as a strictly biconvex optimization with a unique global minimizer. We further establish theoretical guarantees on the stability of the OMT map, showing that bounded perturbations of the underlying distributions lead to bounded changes in the transport plan. By formulating subpopulations as exponential-family distributions, OMT decouples computational complexity from the sample size, scaling solely with the number of mixture components. We demonstrate the effectiveness and practicality of OMT on a wide range of synthetic benchmarks and real-world datasets, including image data and large-scale single-cell RNA sequencing measurements.

We introduce Convex Distance Operator Transport (CDOT), the first convex optimal transport framework that aligns distributions across heterogeneous domains by jointly preserving feature correspondence and intrinsic geometric structure. Specifically, CDOT employs an operator-based regularization that aligns aggregated distance structures by introducing distance and conditional expectation operators. Consequently, the proposed regularization improves the robustness to local geometric variations. We further prove that the resulting CDOT discrepancy is a valid pseudometric on the space of attributed compact metric-measure spaces. In addition, we characterize the relationship between CDOT and Gromov--Wasserstein (GW) through a new notion of dispersion gap, formally elucidating the geometric source of non-convexity in GW compared to the convexity of CDOT. In the finite-sample regime, we derive a non-asymptotic risk bound decomposed into optimization and statistical errors, establishing risk consistency under a globally convergent Frank--Wolfe algorithm. Experiments on synthetic point clouds, brain connectomes, and graph classification benchmarks demonstrate better performance over existing methods, with stable and reliable behavior in practice.

The scaling of Large Language Models (LLMs) has driven significant performance gains but created substantial challenges in inference efficiency. While Mixture of Experts (MoEs) architectures address this by decoupling model size from inference cost, training MoEs from scratch is often unstable and compute intensive. Conversion of pre-trained dense models into sparse MoEs has emerged as an alternative solution; however, existing methods typically rely on heuristic neuron clustering or random splitting to partition the Feed-Forward Network (FFN) into experts. In this work, we propose DOT-MoE, a novel framework that formulates the decomposition of dense layers as a Differentiable Optimal Transport (DOT) problem. Instead of static heuristics, we model neuron assignment as a balanced transport problem, utilizing differentiable Sinkhorn-Knopp iterations to enforce strict expert capacity constraints. Furthermore, we utilize Straight-Through Estimators (STE) to jointly learn the discrete neuron-to-expert assignment and the token-to-expert routing policy end-to-end. Extensive experiments across multiple architectures and benchmarks demonstrate that DOT-MoE significantly outperforms structured pruning, heuristic clustering, and random-split baselines, retaining 90% of the original dense model's performance while reducing active parameters by 50%.

Vision-Language Navigation in Continuous Environments (VLN-CE) poses a formidable challenge for autonomous agents, requiring seamless integration of natural language instructions and visual observations to navigate complex 3D indoor spaces. Existing approaches often falter in long-horizon tasks due to limited scene understanding, inefficient planning, and lack of robust decision-making frameworks. We introduce the \textbf{Hierarchical Semantic-Augmented Navigation (HSAN)} framework, a groundbreaking approach that redefines VLN-CE through three synergistic innovations. First, HSAN constructs a dynamic hierarchical semantic scene graph, leveraging vision-language models to capture multi-level environmental representations, from objects to regions to zones, enabling nuanced spatial reasoning. Second, it employs an optimal transport-based topological planner, grounded in Kantorovich's duality, to select long-term goals by balancing semantic relevance and spatial accessibility with theoretical guarantees of optimality. Third, a graph-aware reinforcement learning policy ensures precise low-level control, navigating subgoals while robustly avoiding obstacles. By integrating spectral graph theory, optimal transport, and advanced multi-modal learning, HSAN addresses the shortcomings of static maps and heuristic planners prevalent in prior work. Extensive experiments on multiple challenging VLN-CE datasets demonstrate that HSAN achieves state-of-the-art performance, with significant improvements in navigation success and generalization to unseen environments.

Free energy estimation is a fundamental yet challenging problem, from physics to statistics. Classical approaches rely on thermodynamic transformations, ranging from direct estimation, quasistatic integration, to finite-time averaging. Recent work [He and Du et al., 2025] learns neural transports to significantly accelerate the efficiency in the finite-time regime. In this paper, we generalize this framework to arbitrary state spaces. Building on this view, we develop a generalized neural transport learning approach for efficient estimation. Experiments validate the effectiveness and efficiency of the proposed method beyond continuous settings, extending to discrete and multimodal spaces as well as autoregressive settings. Beyond free energy estimation, we establish algebraic identities and reveal a group-theoretic structure linking infinitesimal time reversal and generalized Doob's $h$-transforms, showing that their compositions form a generalized dihedral group.

Inferring dynamics from population snapshots is a fundamental challenge in machine learning and biology. In scRNA-sequencing (scRNA-seq), destructive measurements preclude direct tracking of individual cells across time, making trajectory inference underdetermined. Optimal Transport (OT) provides a principled framework for snapshot alignment, but a long-standing modeling question is which cost functions yield biologically meaningful couplings. Standard OT approaches rely on gene-expression distances, implicitly treating cells as independent points and neglecting structured cell-cell communication mediated by ligand-receptor signaling. We introduce CellBRIDGE (Cell-Based Regularized Interaction-Driven Gene Expression), which augments feature-based OT with a directed, typed interaction cost derived from ligand-receptor activity. By explicitly modeling cell-cell communication, CellBRIDGE improves cross-snapshot couplings and downstream trajectory estimates across synthetic and real scRNA-seq datasets relative to feature-only baselines. Notably, CellBRIDGE enables mechanistically interpretable in silico perturbations: on lung cancer data, silencing specific ligand-receptor pairs induces trajectory shifts that recapitulate expected effects of targeted pathway inhibition.

Sparse autoencoders (SAEs) have become a central tool for interpreting language models. However, two key SAE analyses that remain difficult to scale are (1) matching semantically similar features across multi-layers and (2) compressing large feature circuits into interpretable supernodes. Although these have been treated as separate problems, we show that both are instances of a more fundamental challenge, which we frame as the estimation of semantic distances between SAE features that lie on different activation manifolds. We introduce a distributional framework for this problem, in which each feature is represented not by a single decoder vector like in the literature, but by an activation-weighted distribution over the hidden states that express it. By projecting these distributions into a shared reference space and comparing them with Wasserstein distance, our method provides a unified semantic metric for cross-layer feature comparison. We prove that our representation is invariant to activation rescaling, stable under perturbations, and recovers true matches under finite-sample margin conditions. Empirically, our method outperforms decoder-vector and LLM-based baselines and captures subtle functional distinctions between related features. Notably, our method compresses large feature circuits into interpretable supernodes automatically.

We study inference in stochastic block models (SBMs) through the lens of optimal transport (OT). We first establish that maximum likelihood variational inference (MLVI) can be interpreted as a semi-relaxed Gromov-Wasserstein (srGW) projection with entropic regularization. While this formulation yields accurate clustering, the entropic regularization prevents transport plans to be sparse, hindering intrinsic model selection. Consequently, we investigate unregularized srGW estimators, and prove that they consistently recover both the SBM connectivity matrix and latent cluster assignments in the asymptotic regime. However, this asymptotic property does not translate into reliable model selection in finite samples, and calls for additional mechanisms to promote sparsity in the inferred cluster proportions. We empirically show that such a regularized formulation yields estimators that simultaneously recover model parameters and select the number of clusters in a single optimization problem, thereby avoiding costly grid search or heuristic model selection procedures.

We consider the problem of learning a counterfactually fair regressor. We adopt a causal uncertainty view in which counterfactual fairness is defined with resampled noise. We focus on obtaining theoretical fairness guarantees for a new post-processing estimator. We begin by showing that counterfactual fairness is equivalent to satisfying demographic parity conditional on the latent variable. This allows us to provide a closed-form expression of the optimal fair regressor via a barycentric quantile map. In order to handle continuous latent variables, we propose a discretized post-processing method. Then, under mild regularity assumptions, we prove high-probability finite-sample fairness guarantees for our estimator, providing an unfairness decay at rate $\tilde O(n^{-1/3})$, and establishing a matching risk bound of order $\tilde O(n^{-1/3})$. We provide a matching lower bound on the excess risk of almost fair predictions. Finally, we extend our results to the setting of relaxed counterfactual fairness. We validate our approach on real-world and synthetic data.

Fairness-accuracy trade-offs are a central concern in the deployment of fairness-aware machine learning methods. When sensitive attributes are unavailable at inference time-the so called unawareness setting, principled methods for obtaining accurate predictions under relaxed fairness constraints are largely missing. In this work, we address this gap by formulating regression under a demographic parity penalty as an optimal transport problem. Our framework unifies both the \emph{aware} and \emph{unaware} settings and characterizes optimal prediction functions via optimal transport maps, under both squared Wasserstein-2 and Total Variation penalties. These results reveal that the choice of penalty reflects fundamentally different fairness philosophies: the Wasserstein penalty induces a smooth, population-wide compromise, while Total Variation enforces exact parity for a subset of individuals. Building on these theoretical characterizations, we propose an algorithm that is simple to implement, computationally efficient, and consistently matches or outperforms state-of-the-art baselines on real-world benchmarks.

This paper extends MST-Direct, a Matching-via-Sinkhorn-Transport approach for multivariate geostatistical simulation, from the original bivariate, unconditional, small-grid formulation to multivariate, conditional, and large-grid settings. We address the three main limitations identified in the original work: (i) scalability beyond a few thousand nodes through a sparse, candidate-restricted Sinkhorn matcher with O(nC) memory complexity; (ii) extension to multiple variables by matching target value tuples onto an independent FFT-MA Gaussian backbone that reproduces a prescribed variogram; and (iii) hard-data conditioning by fixing observed data tuples at their spatial locations while conditioning the backbone through kriging. Because the transport plan remains a permutation of the target tuples, the multivariate joint distribution is preserved exactly. The method is validated using the same six-variate, heteroscedastic, strongly nonlinear reference distribution employed in Direct Multivariate Simulation (DMS), under both unconditional (200x200) and conditional (100x100, 200 hard-data samples) scenarios, and is benchmarked against the Projection Pursuit Multivariate Transform (PPMT). Results show that MST-Direct reproduces the joint distribution with zero histogram error, exactly honours hard data, and accurately reproduces the prescribed spatial correlation structure, whereas PPMT remains an approximation. Index Terms-Optimal transport, Sinkhorn algorithm, geostatistical simulation, multivariate simulation.

Learning representations that capture both intrinsic data geometry and target-relevant structure remains a fundamental challenge, particularly in settings where data reduction must balance compression with predictive fidelity. While distributional reduction-encompassing joint clustering and dimensionality reduction-offers a principled way to summarize data, its supervised variants remain relatively under-explored, despite the importance of retaining task-relevant signal for downstream prediction and decision-making. We propose Supervised Distributional Reduction (SDR), an algorithm for learning target-aware representations by combining optimal transport with explicit dependence maximization. SDR builds on the Fused Gromov-Wasserstein (FGW) objective to align the relational structure of the input distribution with a set of representative points, while augmenting it with a direct dependence term that encourages the learned embeddings to capture predictive signal more explicitly. This results in compact representations that reflect both geometric structure and supervision. Beyond representation learning, SDR naturally induces a data-dependent, non-stationary geometry that can be leveraged for settings such as Gaussian Process (GP) modelling. By redefining distances through target-aware distributional alignment, SDR enables the construction of adaptive kernels that respond to local variations in both data geometry and supervision, offering an optimal transport-based perspective on non-stationary kernel design.

Wasserstein policy gradient (WPG) is a policy optimization method for reinforcement learning (RL) that exploits the optimal-transport geometry of action distributions. For the entropy-regularized RL objective, WPG evolves each state-conditional policy by transporting it along the action gradient of the soft Q-function together with a Langevin-type diffusion. Despite its appeal for continuous-control problems, its global convergence properties remain poorly understood. Standard Langevin analyses do not directly apply, because the RL objective depends on the policy through the Bellman recursion rather than through a static convex functional, and the Langevin drift is determined by the soft Q-function, whose regularity must be controlled along the policy iterates. In this paper, we develop a global convergence theory for WPG by exploiting the Bellman structure of entropy-regularized RL. We show that the role usually played by convexity can be replaced by a Bellman-based argument: the soft Bellman residual admits a statewise KL representation with respect to a Gibbs policy; Bellman contraction relates this residual to the global optimality gap; and a Bellman resolvent identity connects value improvement to relative Fisher information. Combined with a uniform log-Sobolev inequality (LSI) for the evolving Gibbs family, these ingredients yield a distributional Polyak--Łojasiewicz condition. We further establish the regularity and uniform bounds needed to control the discretization error, thereby obtaining geometric contraction up to a discretization bias. Conceptually, our analysis shows that although entropy-regularized RL is not convex in the usual flat sense, the Bellman recursion induces a favorable Polyak--Lojasiewicz-type (PL) geometry that supports global convergence of WPG.

The generation of accurate 3D molecular conformations is a pivotal challenge in computational chemistry and drug discovery. Recently, diffusion and flow matching models have achieved remarkable success. However, there is a critical misalignment between their mathematical formulation and the physical reality of molecules. Existing approaches predominantly treat molecules as unstructured point clouds in Cartesian space, overlooking the intrinsic hierarchical mechanics where bond lengths and bond angles are relatively stiff, whereas torsion angles constitute the dominant flexible degrees of freedom. This lack of manifold awareness forces models to relearn fundamental geometric constraints from scratch, often leading to physically implausible intermediate structures. To address this, we propose GO-Flow that aligns generative modeling with molecular geometry via manifold decomposition. Instead of forcing motion through Euclidean space, GO-Flow decomposes the generation process into three physically motivated subspaces: translation space with linear optimal transport, rotation space with geodesic flows on $SO(3)$, and conformation space with entropic optimal transport. This decomposition injects geometric inductive biases and makes the generative paths better aligned with molecular degrees of freedom. When combined with equivariant neural architectures, it encourages rotation-consistent generation and improves geometric validity. Extensive experiments on GEOM-Drugs and GEOM-QM9 demonstrate that GO-Flow achieves state-of-the-art generation quality. Notably, by learning straighter probability paths on the correct manifolds naturally, our method enables high-fidelity sampling with as few as 50 steps, effectively bridging the gap between structural precision and computational efficiency.

We study stochastic density control between Gaussian-mixture endpoint distributions under Brownian prior dynamics. Since the direct Schrödinger bridge between Gaussian mixtures is generally not available in closed form, we introduce a lifted path-space construction in which each trajectory is augmented with a source--target component label. Consequently, the problem decomposes into Gaussian component-to-component Schrödinger bridges with explicit marginal, drift, and cost formulas, while the mixture-level assignment reduces to a finite-dimensional entropic coupling problem with a Sinkhorn scaling form. We then analyze the projection obtained by discarding or forgetting the label. By construction, the projected law satisfies the original Gaussian-mixture endpoint constraints, but its relative entropy generally differs from the lifted relative entropy by a nonnegative conditional label-information gap. This gap reveals a path-space obstruction: the lifted optimizer cannot, in general, be identified with the direct unlabeled Schrödinger bridge after projection. We also derive the posterior-averaged Markov drift associated with the projected marginal flow, prove a kinetic-energy upper bound, and identify a common path-potential condition under which the projection gap vanishes. Several numerical illustrations showing density and shape control are recorded for a self-contained exposition.

Alignment plays a fundamental role in many machine learning problems, such as multi-network analysis, multimodal learning, and point cloud registration. Recent works increasingly leverage optimal transport (OT) for distributional alignment, whose effectiveness largely depends on sparse supervision that is hard or costly to obtain in practice. Existing works, however, largely overlook how to actively acquire high-quality supervision to improve their alignment performance under OT frameworks. In this paper, we propose a principled active alignment framework for optimal transport alignment called AvAtar. We quantify the informativeness of a candidate by measuring its gradient-based impact on the global alignment result, computed as the gradient propagation from the global alignment result to all possible supervisions of the candidate through the entropy-regularized OT formulation. While differentiating through OT is challenging given its constrained nature, we leverage the adjoint-state method to reformulate the computation to a linear system solvable by the conjugate gradient method with linear complexity and guaranteed convergence. By encoding the global alignment result via effective utility functions, AvAtar is applicable to general alignment problems under the OT framework. Extensive experiments on three representative alignment tasks demonstrate the effectiveness, scalability, and generalizability of the proposed AvAtar.

Approximate inference over inducing variables is the central computational bottleneck of Deep Gaussian Processes (DGPs). Existing methods either fit an explicit density $q_φ(\bU)$ by an ELBO (DSVI, IPVI, DDVI, DBVI) or sample by MCMC (SGHMC). We instead frame DGP inference as \emph{posterior transport}: learn a deterministic sampler that maps a tractable reference measure to posterior-relevant inducing variables, regularised by a path prior derived from the Doob-bridged reference diffusion. Our realisation, \textbf{OM-Path} (formally FBVI-bridge-Path), uses Song's probability-flow ODE applied to DBVI's Doob-bridged forward SDE; the reference drift is closed-form from the bridge marginal coefficients (no score matching) and the path regulariser is the \textbf{Onsager--Machlup action}. At the finite-$ε$ value used at training, the objective is the negative log unnormalised density of a tempered Doob-bridge path posterior, and Theorem 1 identifies it with the same posterior's small-noise MAP path via the Freidlin--Wentzell LDP. Two strict path-space ELBO variants on the same bridge backbone (FFJORD log-det; OM-regularised CNF) are derived as ablations. Under a matched-seed paired Wilcoxon test against DBVI on seven UCI regression benchmarks, OM-Path delivers statistically significant wins on the two largest datasets (\textit{power}: $p\!=\!0.014$, NLL $\mathbf{0.012}$ matching the DSVI baseline of $0.017$; \textit{protein}: $p\!=\!0.002$, RMSE $\mathbf{0.716}$ vs.\ $0.764$, NLL $\mathbf{1.086}$ vs.\ $1.149$), statistical ties on \textit{yacht} / \textit{qsar}, and concedes \textit{boston} / \textit{energy} / \textit{concrete} to DBVI on small-$N$ noisy data. The strict-ELBO variants do not clear DBVI on any UCI metric: in this regime, reducing the variance of the path objective dominates exact-density tracking.

Bike-sharing models trained on historical station-hour data may degrade when deployed in later years because travel patterns change over time. This paper studies March Citi Bike demand prediction from 2021 to 2026 as a temporal domain adaptation problem and proposes Gen-ROTDA, a robust optimal transport-guided residual domain adaptation framework. The method fits a target-domain station-time anchor with a small labeled target subset, transfers residual rather than raw demand, applies a deterministic label-preserving residual feature generator, and trims high-cost transport matches before training the final residual predictor. Experiments compare Gen-ROTDA with anchor-only, source-only, target-only, fine-tuning, MMD adaptation, Sinkhorn OTDA, ROTDA, and Gen-OTDA. Gen-ROTDA achieves the lowest MAE on the main 2025 to 2026 task and is the best OT-family method on average across multi-year tasks, although fine-tuning and MMD adaptation remain strong overall baselines. Under abnormal target-unlabeled records, Gen-ROTDA is much more stable than non-robust OT variants, suggesting that robust transport is useful for noisy temporal transfer in bike-sharing demand prediction.

We propose a new framework for generative modeling based on a discrete-time stochastic control formulation of measure transport. Adapting classic results from control theory, we formulate our problem as a linear program whose dual variables correspond to the \emph{optimal value function} of the control problem, which directly encodes the optimal control policy. Exploiting this LP formulation, we develop an efficient simulation-free primal-dual algorithm for computing approximately optimal value functions and the associated \emph{value-driven transport} (VDT) policies which approximate the true optimal policy. We show that well-trained VDT policies enjoy numerous favorable properties in comparison with other state-of-the-art methods based on flows, diffusions, or Schrödinger bridges: they lead to straight transport paths which can be simulated quickly and robustly, and can be enhanced in all the same ways as diffusion and flow-based models (e.g., conditional generation, classifier-free guidance, unpaired data-to-data translation are all easy to incorporate). We evaluate our methodology in a range of experiments, with results that indicate strong performance and good potential for scalability.

Despite the remarkable empirical success of generative models, the available theory on their statistical accuracy in scientific computing remains largely pessimistic. This paper develops a theoretical framework for understanding the regularity of transport maps and the generalization properties of one-step Wasserstein-guided generative models for PDE-induced probability measures. We consider normalized target densities associated with linear elliptic and parabolic equations on bounded domains, as well as diffusion and Fokker--Planck equations on the torus. Under standard structural assumptions, we prove that these target measures satisfy doubling conditions. By combining this fact with regularity theory for optimal transport between doubling measures, we show that the optimal transport map from a uniform source measure to the target measure is Hölder continuous. This regularity yields an approximation-theoretic justification for one-step generative models that learn PDE-induced distributions via a single pushforward map. As a representative instance, we study DeepParticle and derive excess-risk bounds characterizing the discrepancy between the learned map and the population-optimal map. We also establish a robustness estimate under target shift and illustrate the theory with experiments which support the derived rates.

We investigate unpaired image inverse problems, a challenging setting where only independent, non-paired sets of noisy measurements and clean target signals are available for training. We propose a novel inverse problem solver based on Unbalanced Optimal Transport, called Unbalanced Optimal Transport Map for Inverse Problems (UOTIP). Our method formulates the reconstruction task, predicting clean target signals from noisy measurements, as learning a UOT Map from noisy measurement distribution to clean signal distribution by incorporating a likelihood-based cost function. By relaxing the exact marginal constraint, the UOT framework provides key advantages to our model: robustness to multi-level observation noise, adaptability to class imbalance between noisy and clean datasets, and generalizability to diverse noise-type scenarios. Furthermore, we theoretically demonstrate that incorporating a quadratic cost term ensures the existence and uniqueness of the transport map by satisfying the twist condition, even for ill-posed inverse problems. Our experiments demonstrate that UOTIP achieves state-of-the-art performance on unpaired image inverse problem benchmarks, across linear and nonlinear inverse problems.

Single-cell RNA sequencing provides insights into gene expression at single-cell resolution, yet inferring temporal processes from these static snapshot measurements remains a fundamental challenge. Current approaches utilizing neural differential equations and flows are sensitive to overfitting and lack careful considerations of biological variability. In this work, we propose a generative framework that models population trends using a latent heteroscedastic Gaussian process (GP) approximated by Hilbert space methods. To address the absence of genuine cell trajectories, we leverage an optimal transport (OT) objective that aligns generated and observed population distributions. Our method explicitly captures biological heterogeneity by incorporating cell-specific latent time and cell type conditioning to disentangle temporal asynchrony and trajectories to different cell types. We demonstrate state-of-the-art performance on complex interpolation and extrapolation benchmarks and introduce a novel gradient-based strategy for inferring perturbation trajectories.

Dictionary learning is a powerful tool for creating interpretable representations. When applied to functional magnetic resonance imaging (fMRI) data, the resulting patterns of brain activity can be used for various downstream tasks, such as brain state classification or population-level analysis. However, a major challenge is the variability in brain geometry across individuals. This is usually addressed by projecting each individual brain geometry onto a common template, which removes subject-specific information. In this work, we introduce a novel approach to dictionary learning on fMRI data that explicitly accounts for this variability. We use the optimal transport-based Fused Gromov-Wasserstein (FGW) distance to compare graphs with different geometries and features. To address the challenge of computing multiple FGW distances for large graphs such as those arising from fMRI data, we rely on amortized optimization to learn a neural network that predicts an approximation of the optimal transport plans, which substantially reduces the computational cost. Additionally, we learn dictionary atoms that depend on the FGW trade-off parameter, which controls the balance between feature alignment and structural consistency. Numerical experiments on the HCP dataset demonstrate that the proposed approach captures different levels of geometric variability in the data and provides representations that preserve essential information.

Transfer learning is an essential technique for many machine learning/AI models of complex structures such as large language models and generative AI. The essence of transfer learning is to leverage knowledge from resolved source tasks for a new target task, especially when the sample size $m$ of the training data for the latter is low. In this work, we rigorously analyze the potential benefit of transfer learning in terms of sample efficiency. Specifically, taking an optimal transport viewpoint of transfer learning, we find that when the data dimension $d$ is higher than $3$, the sample complexity for transfer learning is $O(m^{-(α+1)/d})$, with $α$ indicating the smoothness of the data distribution, as opposed to the $O(m^{-p/d})$ sample complexity for direct learning with $p$ indicating the smoothness of the optimal target model. Our finding theoretically supports a better sample efficiency for transfer learning, when the target task is optimizing over a family of not-so-smooth models (i.e., highly complex networks with the possible use of non-smooth activation functions). Using image classification as an example, we numerically demonstrate the sample efficiency for transfer learning, that is, in the data hungry regime, the model performance can be significantly improved by transfer learning.

Contact-rich manipulation tasks such as tight-clearance insertion, connector mating, polishing, and surface-conforming wiping remain difficult for data-driven controllers because they couple discontinuous contact dynamics, partial observability, and strict safety constraints. No single sensing modality suffices: vision supplies global context before contact, force/torque (F/T) feedback governs interaction after contact, and proprioceptive pose provides a consistent kinematic backbone. Most prior imitation-learning policies for contact-rich tasks operate on uni- or bi-modal signals, and the few that fuse three modalities typically adopt off-the-shelf attention modules with no explicit prior on how attention mass should be distributed across task-relevant regions. We present Spacetime Optimal-Transport Attention (SO-TA), a tri-modal fusion backbone that replaces softmax-normalized patch attention by an entropy-regularized Optimal Transport (OT) alignment between force-pose-derived sub-queries and visual patches. Explicit marginal constraints act as a structured inductive bias for contact-rich tasks, encouraging conditioning-aware spatial selection that is stable across illumination, distractors, and partial occlusion. SO-TA is paired with a diffusion-based sequence policy mapping observation windows to pose-action chunks. We evaluate SO-TA on three real-robot tasks: tight peg-in-hole assembly, BCM wiring-connector insertion, and curved-surface mark erasing. With ~200 rollouts per condition, SO-TA reaches 100% success on tight peg-in-hole versus 93% for cross-attention at matched capacity, and retains 82.5% success under illumination, distractor, and partial-occlusion perturbations where a concatenation baseline drops to 43.5%. OT-derived patch heatmaps and leave-one-out modality-influence ratios provide interpretable, phase-dependent diagnostics.

While optimal transport (OT) enforces a rigid constraint by requiring two measures to be matched exactly, partial optimal transport relaxes this requirement by allowing mass to remain unmatched through a global budget, scalar rebate, or uniform rejection rule. However, many applications call for more structured, pointwise rejection mechanisms, where the decision to leave mass unmatched depends on side-specific reliability, support geometry, or external information about which components should participate in the comparison. We introduce \emph{intent-controlled partial optimal transport} (IC-POT), a targeted generalization of partial transport that replaces the global rejection paradigm with pointwise rejection costs over both measures. We show that the resulting optimization problem admits a dual interpretation in terms of local acceptance thresholds and can be solved by recasting it as a balanced Kantorovich OT problem on an augmented support. Beyond theoretical analysis, we demonstrate the practical relevance of IC-POT in settings where rejection is driven by side information. In positive-unlabeled learning and open-partial domain adaptation, incorporating pointwise rejection rules that encode statistical structure improves fixed baseline pipelines. Finally, we motivate the use of IC-POT with a geophysical practical case: multi-modal satellite ocean measurements, for which physical and sensors priors naturally inform the rejection mechanism and define the retrieved comparable signal information.

While 3D Gaussian Splatting (3DGS) has revolutionized 3D reconstruction, it suffers from significant overhead due to massive redundant primitives. Existing compression methods typically rely on local sampling or fixed pruning thresholds, which often struggle to balance redundancy reduction with high-fidelity rendering. To address this, we propose a novel framework that formulates Gaussian optimization as a global geometric distribution matching problem. Specifically, our approach integrates three components: (1) we introduce a multi-view 3D Gaussian contribution ranking mechanism that filters primitives using geometric consistency instead of local heuristics; (2) we propose a global Optimal Transport (OT)-based aggregation algorithm that merges redundant primitives while preserving the underlying geometry; and (3) we design an OT-based densification operator that maintains the Gaussian's distributional properties for stable optimization. Our approach achieves state-of-the-art rendering quality with only \textbf{10$\%$} primitives and \textbf{10$\times$} accelerated training speeds compared to vanilla 3DGS.

Optimal transport provides a powerful framework for comparing measures while respecting the geometry of their support, but comes with an expensive computational cost, hindering its potential application to real world use cases. On manifolds, convolutional algorithms based on the heat kernel have been proposed to alleviate this cost, but their theoretical properties remain largely unexplored. We establish that the heat kernel cost converges to the optimal transport cost as time vanishes in the balanced and unbalanced cases. In the specific case of the 2-sphere $\mathbb{S}^2$, we ensure that the associated Sinkhorn divergences retains the desirable geometric and analytic properties of classical optimal transport discrepancies. Moreover, we leverage the harmonic structure of the sphere to derive a fast Sinkhorn algorithm, requiring only $\mathcal{O}(n)$ memory and $\mathcal{O}(n^{3/2})$ time per iteration, with fully dense GPU-friendly operations. We validate its computational efficiency on synthetic data, and discuss its potential use in the evaluation of global climate models, providing both spatial and seasonal insights into models performances.