Aram-Alexandre Pooladian

Aram-Alexandre Pooladian, Heli Ben-Hamu, Carles Domingo-Enrich et al. · meta-ai

Simulation-free methods for training continuous-time generative models construct probability paths that go between noise distributions and individual data samples. Recent works, such as Flow Matching, derived paths that are optimal for each data sample. However, these algorithms rely on independent data and noise samples, and do not exploit underlying structure in the data distribution for constructing probability paths. We propose Multisample Flow Matching, a more general framework that uses non-trivial couplings between data and noise samples while satisfying the correct marginal constraints. At very small overhead costs, this generalization allows us to (i) reduce gradient variance during training, (ii) obtain straighter flows for the learned vector field, which allows us to generate high-quality samples using fewer function evaluations, and (iii) obtain transport maps with lower cost in high dimensions, which has applications beyond generative modeling. Importantly, we do so in a completely simulation-free manner with a simple minimization objective. We show that our proposed methods improve sample consistency on downsampled ImageNet data sets, and lead to better low-cost sample generation.

Michal Klein, Aram-Alexandre Pooladian, Pierre Ablin et al. · apple-ml

Given a source and a target probability measure supported on $\mathbb{R}^d$, the Monge problem asks to find the most efficient way to map one distribution to the other. This efficiency is quantified by defining a \textit{cost} function between source and target data. Such a cost is often set by default in the machine learning literature to the squared-Euclidean distance, $\ell^2_2(\mathbf{x},\mathbf{y})=\tfrac12|\mathbf{x}-\mathbf{y}|_2^2$. Recently, Cuturi et. al '23 highlighted the benefits of using elastic costs, defined through a regularizer $τ$ as $c(\mathbf{x},\mathbf{y})=\ell^2_2(\mathbf{x},\mathbf{y})+τ(\mathbf{x}-\mathbf{y})$. Such costs shape the \textit{displacements} of Monge maps $T$, i.e., the difference between a source point and its image $T(\mathbf{x})-\mathbf{x})$, by giving them a structure that matches that of the proximal operator of $τ$. In this work, we make two important contributions to the study of elastic costs: (i) For any elastic cost, we propose a numerical method to compute Monge maps that are provably optimal. This provides a much-needed routine to create synthetic problems where the ground truth OT map is known, by analogy to the Brenier theorem, which states that the gradient of any convex potential is always a valid Monge map for the $\ell_2^2$ cost; (ii) We propose a loss to \textit{learn} the parameter $θ$ of a parameterized regularizer $τ_θ$, and apply it in the case where $τ_{A}(\mathbf{z})=|A^\perp \mathbf{z}|^2_2$. This regularizer promotes displacements that lie on a low dimensional subspace of $\mathbb{R}^d$, spanned by the $p$ rows of $A\in\mathbb{R}^{p\times d}$.

Aram-Alexandre Pooladian, Jonathan Niles-Weed

We propose a procedure for estimating the Schrödinger bridge between two probability distributions. Unlike existing approaches, our method does not require iteratively simulating forward and backward diffusions or training neural networks to fit unknown drifts. Instead, we show that the potentials obtained from solving the static entropic optimal transport problem between the source and target samples can be modified to yield a natural plug-in estimator of the time-dependent drift that defines the bridge between two measures. Under minimal assumptions, we show that our proposal, which we call the \emph{Sinkhorn bridge}, provably estimates the Schrödinger bridge with a rate of convergence that depends on the intrinsic dimensionality of the target measure. Our approach combines results from the areas of sampling, and theoretical and statistical entropic optimal transport.

Zahra Kadkhodaie, Aram-Alexandre Pooladian, Sinho Chewi et al.

We analyze, theoretically and empirically, the performance of generative diffusion models based on \emph{blind denoisers}, in which the denoiser is not given the noise amplitude in either the training or sampling processes. Assuming that the data distribution has low intrinsic dimensionality, we prove that blind denoising diffusion models (BDDMs), despite not having access to the noise amplitude, \emph{automatically} track a particular \emph{implicit} noise schedule along the reverse process. Our analysis shows that BDDMs can accurately sample from the data distribution in polynomially many steps as a function of the intrinsic dimension. Empirical results corroborate these mathematical findings on both synthetic and image data, demonstrating that the noise variance is accurately estimated from the noisy image. Remarkably, we observe that schedule-free BDDMs produce samples of higher quality compared to their non-blind counterparts. We provide evidence that this performance gain arises because BDDMs correct the mismatch between the true residual noise (of the image) and the noise assumed by the schedule used in non-blind diffusion models.

Doron Haviv, Aram-Alexandre Pooladian, Dana Pe'er et al.

Generative modeling typically concerns transporting a single source distribution to a target distribution via simple probability flows. However, in fields like computer graphics and single-cell genomics, samples themselves can be viewed as distributions, where standard flow matching ignores their inherent geometry. We propose Wasserstein flow matching (WFM), which lifts flow matching onto families of distributions using the Wasserstein geometry. Notably, WFM is the first algorithm capable of generating distributions in high dimensions, whether represented analytically (as Gaussians) or empirically (as point-clouds). Our theoretical analysis establishes that Wasserstein geodesics constitute proper conditional flows over the space of distributions, making for a valid FM objective. Our algorithm leverages optimal transport theory and the attention mechanism, demonstrating versatility across computational regimes: exploiting closed-form optimal transport paths for Gaussian families, while using entropic estimates on point-clouds for general distributions. WFM successfully generates both 2D & 3D shapes and high-dimensional cellular microenvironments from spatial transcriptomics data. Code is available at https://github.com/DoronHav/WassersteinFlowMatching .

Luca Ghafourpour, Sinho Chewi, Alessio Figalli et al.

In variational inference (VI), the practitioner approximates a high-dimensional distribution $π$ with a simple surrogate one, often a (product) Gaussian distribution. However, in many cases of practical interest, Gaussian distributions might not capture the correct radial profile of $π$, resulting in poor coverage. In this work, we approach the VI problem from the perspective of optimizing over these radial profiles. Our algorithm radVI is a cheap, effective add-on to many existing VI schemes, such as Gaussian (mean-field) VI and Laplace approximation. We provide theoretical convergence guarantees for our algorithm, owing to recent developments in optimization over the Wasserstein space--the space of probability distributions endowed with the Wasserstein distance--and new regularity properties of radial transport maps in the style of Caffarelli (2000).

Shunan Sheng, Bohan Wu, Bennett Zhu et al.

Structured variational inference constitutes a core methodology in modern statistical applications. Unlike mean-field variational inference, the approximate posterior is assumed to have interdependent structure. We consider the natural setting of star-structured variational inference, where a root variable impacts all the other ones. We prove the first results for existence, uniqueness, and self-consistency of the variational approximation. In turn, we derive quantitative approximation error bounds for the variational approximation to the posterior, extending prior work from the mean-field setting to the star-structured setting. We also develop a gradient-based algorithm with provable guarantees for computing the variational approximation using ideas from optimal transport theory. We explore the implications of our results for Gaussian measures and hierarchical Bayesian models, including generalized linear models with location family priors and spike-and-slab priors with one-dimensional debiasing. As a by-product of our analysis, we develop new stability results for star-separable transport maps which might be of independent interest.

Sinho Chewi, Aram-Alexandre Pooladian, Matthew S. Zhang

In this short note, we characterize stability of the Kim--Milman flow map -- also known as the probability flow ODE -- with respect to variations in the target measure. Rather than the Wasserstein distance, we show that stability holds with respect to the relative Fisher information

Aram-Alexandre Pooladian, Carles Domingo-Enrich, Ricky T. Q. Chen et al.

We investigate the optimal transport problem between probability measures when the underlying cost function is understood to satisfy a least action principle, also known as a Lagrangian cost. These generalizations are useful when connecting observations from a physical system where the transport dynamics are influenced by the geometry of the system, such as obstacles (e.g., incorporating barrier functions in the Lagrangian), and allows practitioners to incorporate a priori knowledge of the underlying system such as non-Euclidean geometries (e.g., paths must be circular). Our contributions are of computational interest, where we demonstrate the ability to efficiently compute geodesics and amortize spline-based paths, which has not been done before, even in low dimensional problems. Unlike prior work, we also output the resulting Lagrangian optimal transport map without requiring an ODE solver. We demonstrate the effectiveness of our formulation on low-dimensional examples taken from prior work. The source code to reproduce our experiments is available at https://github.com/facebookresearch/lagrangian-ot.

Yiheng Jiang, Sinho Chewi, Aram-Alexandre Pooladian

We develop a theory of finite-dimensional polyhedral subsets over the Wasserstein space and optimization of functionals over them via first-order methods. Our main application is to the problem of mean-field variational inference, which seeks to approximate a distribution $π$ over $\mathbb{R}^d$ by a product measure $π^\star$. When $π$ is strongly log-concave and log-smooth, we provide (1) approximation rates certifying that $π^\star$ is close to the minimizer $π^\star_\diamond$ of the KL divergence over a \emph{polyhedral} set $\mathcal{P}_\diamond$, and (2) an algorithm for minimizing $\text{KL}(\cdot\|π)$ over $\mathcal{P}_\diamond$ based on accelerated gradient descent over $\R^d$. As a byproduct of our analysis, we obtain the first end-to-end analysis for gradient-based algorithms for MFVI.

Ricardo Baptista, Aram-Alexandre Pooladian, Michael Brennan et al.

Conditional simulation is a fundamental task in statistical modeling: Generate samples from the conditionals given finitely many data points from a joint distribution. One promising approach is to construct conditional Brenier maps, where the components of the map pushforward a reference distribution to conditionals of the target. While many estimators exist, few, if any, come with statistical or algorithmic guarantees. To this end, we propose a non-parametric estimator for conditional Brenier maps based on the computational scalability of \emph{entropic} optimal transport. Our estimator leverages a result of Carlier et al. (2010), which shows that optimal transport maps under a rescaled quadratic cost asymptotically converge to conditional Brenier maps; our estimator is precisely the entropic analogues of these converging maps. We provide heuristic justifications for choosing the scaling parameter in the cost as a function of the number of samples by fully characterizing the Gaussian setting. We conclude by comparing the performance of the estimator to other machine learning and non-parametric approaches on benchmark datasets and Bayesian inference problems.

Parnian Kassraie, Aram-Alexandre Pooladian, Michal Klein et al.

Optimal transport (OT) has profoundly impacted machine learning by providing theoretical and computational tools to realign datasets. In this context, given two large point clouds of sizes $n$ and $m$ in $\mathbb{R}^d$, entropic OT (EOT) solvers have emerged as the most reliable tool to either solve the Kantorovich problem and output a $n\times m$ coupling matrix, or to solve the Monge problem and learn a vector-valued push-forward map. While the robustness of EOT couplings/maps makes them a go-to choice in practical applications, EOT solvers remain difficult to tune because of a small but influential set of hyperparameters, notably the omnipresent entropic regularization strength $\varepsilon$. Setting $\varepsilon$ can be difficult, as it simultaneously impacts various performance metrics, such as compute speed, statistical performance, generalization, and bias. In this work, we propose a new class of EOT solvers (ProgOT), that can estimate both plans and transport maps. We take advantage of several opportunities to optimize the computation of EOT solutions by dividing mass displacement using a time discretization, borrowing inspiration from dynamic OT formulations, and conquering each of these steps using EOT with properly scheduled parameters. We provide experimental evidence demonstrating that ProgOT is a faster and more robust alternative to standard solvers when computing couplings at large scales, even outperforming neural network-based approaches. We also prove statistical consistency of our approach for estimating optimal transport maps.

Aram-Alexandre Pooladian, Jonathan Niles-Weed

We develop a computationally tractable method for estimating the optimal map between two distributions over $\mathbb{R}^d$ with rigorous finite-sample guarantees. Leveraging an entropic version of Brenier's theorem, we show that our estimator -- the \emph{barycentric projection} of the optimal entropic plan -- is easy to compute using Sinkhorn's algorithm. As a result, unlike current approaches for map estimation, which are slow to evaluate when the dimension or number of samples is large, our approach is parallelizable and extremely efficient even for massive data sets. Under smoothness assumptions on the optimal map, we show that our estimator enjoys comparable statistical performance to other estimators in the literature, but with much lower computational cost. We showcase the efficacy of our proposed estimator through numerical examples, even ones not explicitly covered by our assumptions. By virtue of Lepski's method, we propose a modified version of our estimator that is adaptive to the smoothness of the underlying optimal transport map. Our proofs are based on a modified duality principle for entropic optimal transport and on a method for approximating optimal entropic plans due to Pal (2019).

Chris Finlay, Augusto Gerolin, Adam M Oberman et al.

We approach the problem of learning continuous normalizing flows from a dual perspective motivated by entropy-regularized optimal transport, in which continuous normalizing flows are cast as gradients of scalar potential functions. This formulation allows us to train a dual objective comprised only of the scalar potential functions, and removes the burden of explicitly computing normalizing flows during training. After training, the normalizing flow is easily recovered from the potential functions.

Aram-Alexandre Pooladian, Chris Finlay, Adam M Oberman

Successfully training deep neural networks often requires either batch normalization, appropriate weight initialization, both of which come with their own challenges. We propose an alternative, geometrically motivated method for training. Using elementary results from linear programming, we introduce Farkas layers: a method that ensures at least one neuron is active at a given layer. Focusing on residual networks with ReLU activation, we empirically demonstrate a significant improvement in training capacity in the absence of batch normalization or methods of initialization across a broad range of network sizes on benchmark datasets.

Aram-Alexandre Pooladian, Chris Finlay, Tim Hoheisel et al.

Deep neural networks perform well on real world data but are prone to adversarial perturbations: small changes in the input easily lead to misclassification. In this work, we propose an attack methodology not only for cases where the perturbations are measured by $\ell_p$ norms, but in fact any adversarial dissimilarity metric with a closed proximal form. This includes, but is not limited to, $\ell_1, \ell_2$, and $\ell_\infty$ perturbations; the $\ell_0$ counting "norm" (i.e. true sparseness); and the total variation seminorm, which is a (non-$\ell_p$) convolutional dissimilarity measuring local pixel changes. Our approach is a natural extension of a recent adversarial attack method, and eliminates the differentiability requirement of the metric. We demonstrate our algorithm, ProxLogBarrier, on the MNIST, CIFAR10, and ImageNet-1k datasets. We consider undefended and defended models, and show that our algorithm easily transfers to various datasets. We observe that ProxLogBarrier outperforms a host of modern adversarial attacks specialized for the $\ell_0$ case. Moreover, by altering images in the total variation seminorm, we shed light on a new class of perturbations that exploit neighboring pixel information.

Chris Finlay, Aram-Alexandre Pooladian, Adam M. Oberman

Adversarial attacks for image classification are small perturbations to images that are designed to cause misclassification by a model. Adversarial attacks formally correspond to an optimization problem: find a minimum norm image perturbation, constrained to cause misclassification. A number of effective attacks have been developed. However, to date, no gradient-based attacks have used best practices from the optimization literature to solve this constrained minimization problem. We design a new untargeted attack, based on these best practices, using the established logarithmic barrier method. On average, our attack distance is similar or better than all state-of-the-art attacks on benchmark datasets (MNIST, CIFAR10, ImageNet-1K). In addition, our method performs significantly better on the most challenging images, those which normally require larger perturbations for misclassification. We employ the LogBarrier attack on several adversarially defended models, and show that it adversarially perturbs all images more efficiently than other attacks: the distance needed to perturb all images is significantly smaller with the LogBarrier attack than with other state-of-the-art attacks.