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We present a discretization-free scalable framework for solving a large class of mass-conserving partial differential equations (PDEs), including the time-dependent Fokker-Planck equation and the Wasserstein gradient flow. The main observation is that the time-varying velocity field of the PDE solution needs to be self-consistent: it must satisfy a fixed-point equation involving the probability flow characterized by the same velocity field. Instead of directly minimizing the residual of the fixed-point equation with neural parameterization, we use an iterative formulation with a biased gradient estimator that bypasses significant computational obstacles with strong empirical performance. Compared to existing approaches, our method does not suffer from temporal or spatial discretization, covers a wider range of PDEs, and scales to high dimensions. Experimentally, our method recovers analytical solutions accurately when they are available and achieves superior performance in high dimensions with less training time compared to alternatives. 

Mixup is a popular regularization technique for training deep neural networks that improves generalization and increases robustness to certain distribution shifts. It perturbs input training data in the direction of other randomly-chosen instances in the training set. To better leverage the structure of the data, we extend mixup in a simple, broadly applicable way to k-mixup, which perturbs k-batches of training points in the direction of other k-batches. The perturbation is done with displacement interpolation, i.e. interpolation under the Wasserstein metric. We demonstrate theoretically and in simulations that k-mixup preserves cluster and manifold structures, and we extend theory studying the efficacy of standard mixup to the k-mixup case. Our empirical results show that training with k-mixup further improves generalization and robustness across several network architectures and benchmark datasets of differing modalities. For the wide variety of real datasets considered, the performance gains of k-mixup over standard mixup are similar to or larger than the gains of mixup itself over standard ERM after hyperparameter optimization. In several instances, in fact, k-mixup achieves gains in settings where standard mixup has negligible to zero improvement over ERM. 

Computation of injective (or inversion-free) maps is a key task in geometry processing, physical simulation, and shape optimization. Despite being a longstanding problem, it remains challenging due to its highly nonconvex and combinatoric nature. We propose computation ofvariational quasi-harmonic mapsto obtain smooth inversion-free maps. Our work is built on a key observation about inversion-free maps: A planar map is a diffeomorphism if and only if it is quasi-harmonic and satisfies a special Cauchy boundary condition. We hence equate the inversion-free mapping problem to an optimal control problem derived from our theoretical result, in which we search in the space of parameters that define an elliptic PDE. We show that this problem can be solved by minimizing within a family of functionals. Similarly, our discretized functionals admit exactly injective maps as the minimizers, empirically producing inversion-free discrete maps of triangle meshes. We design efficient numerical procedures for our problem that prioritize robust convergence paths. Experiments show that on challenging examples our methods can achieve up to orders of magnitude improvement over state-of-the-art, in terms of speed or quality. Moreover, we demonstrate how to optimize a generic energy in our framework while restricting to quasi-harmonic maps.

 

We propose a general convex optimization problem for computing regularized geodesic distances. We show that under mild conditions on the regularizer the problem is well posed. We propose three different regularizers and provide analytical solutions in special cases, as well as corresponding efficient optimization algorithms. Additionally, we show how to generalize the approach to the all pairs case by formulating the problem on the product manifold, which leads to symmetric distances. Our regularized distances compare favorably to existing methods, in terms of robustness and ease of calibration. 

Although shape correspondence is a central problem in geometry processing, most methods for this task apply only to two-dimensional surfaces. The neglected task ofvolumetriccorrespondence—a natural extension relevant to shapes extracted from simulation, medical imaging, and volume rendering—presents unique challenges that do not appear in the two-dimensional case. In this work, we propose a method for mapping between volumes represented as tetrahedral meshes. Our formulation minimizes a distortion energy designed to extract maps symmetrically, i.e., without dependence on the ordering of the source and target domains. We accompany our method with theoretical discussion describing the consequences of this symmetry assumption, leading us to select a symmetrized ARAP energy that favors isometric correspondences. Our final formulation optimizes for near-isometry while matching the boundary. We demonstrate our method on a diverse geometric dataset, producing low-distortion matchings that align closely to the boundary.

 

We introduce an optimal transport-based model for learning a metric tensor from cross-sectional samples of evolving probability measures on a common Riemannian manifold. We neurally parametrize the metric as a spatially-varying matrix field and efficiently optimize our model's objective using a simple alternating scheme. Using this learned metric, we can non-linearly interpolate between probability measures and compute geodesics on the manifold. We show that metrics learned using our method improve the quality of trajectory inference on scRNA and bird migration data at the cost of little additional cross-sectional data. 

Physical systems ranging from elastic bodies to kinematic linkages are defined on high-dimensional configuration spaces, yet their typical low-energy configurations are concentrated on much lower-dimensional subspaces. This work addresses the challenge of identifying such subspaces automatically: given as input an energy function for a high-dimensional system, we produce a low-dimensional map whose image parameterizes a diverse yet low-energy submanifold of configurations. The only additional input needed is a single seed configuration for the system to initialize our procedure; no dataset of trajectories is required. We represent subspaces as neural networks that map a low-dimensional latent vector to the full configuration space, and propose a training scheme to fit network parameters to any system of interest. This formulation is effective across a very general range of physical systems; our experiments demonstrate not only nonlinear and very low-dimensional elastic body and cloth subspaces, but also more general systems like colliding rigid bodies and linkages. We briefly explore applications built on this formulation, including manipulation, latent interpolation, and sampling. 

Finding multiple solutions of non-convex optimization problems is a ubiquitous yet challenging task. Most past algorithms either apply single-solution optimization methods from multiple random initial guesses or search in the vicinity of found solutions using ad hoc heuristics. We present an end-to-end method to learn the proximal operator of a family of training problems so that multiple local minima can be quickly obtained from initial guesses by iterating the learned operator, emulating the proximal-point algorithm that has fast convergence. The learned proximal operator can be further generalized to recover multiple optima for unseen problems at test time, enabling applications such as object detection. The key ingredient in our formulation is a proximal regularization term, which elevates the convexity of our training loss: by applying recent theoretical results, we show that for weakly-convex objectives with Lipschitz gradients, training of the proximal operator converges globally with a practical degree of over-parameterization. We further present an exhaustive benchmark for multi-solution optimization to demonstrate the effectiveness of our method. 

Sampling from a target measure whose density is only known up to a normalization constant is a fundamental problem in computational statistics and machine learning. In this paper, we present a new optimization-based method for sampling called mollified interaction energy descent (MIED). MIED minimizes a new class of energies on probability measures called mollified interaction energies (MIEs). These energies rely on mollifier functions---smooth approximations of the Dirac delta originated from PDE theory. We show that as the mollifier approaches the Dirac delta, the MIE converges to the chi-square divergence with respect to the target measure and the gradient flow of the MIE agrees with that of the chi-square divergence. Optimizing this energy with proper discretization yields a practical first-order particle-based algorithm for sampling in both unconstrained and constrained domains. We show experimentally that for unconstrained sampling problems our algorithm performs on par with existing particle-based algorithms like SVGD, while for constrained sampling problems our method readily incorporates constrained optimization techniques to handle more flexible constraints with strong performance compared to alternatives. 

Finding multiple solutions of non-convex optimization problems is a ubiquitous yet challenging task. Most past algorithms either apply single-solution optimization methods from multiple random initial guesses or search in the vicinity of found solutions using ad hoc heuristics. We present an end-to-end method to learn the proximal operator of a family of training problems so that multiple local minima can be quickly obtained from initial guesses by iterating the learned operator, emulating the proximal-point algorithm that has fast convergence. The learned proximal operator can be further generalized to recover multiple optima for unseen problems at test time, enabling applications such as object detection. The key ingredient in our formulation is a proximal regularization term, which elevates the convexity of our training loss: by applying recent theoretical results, we show that for weakly-convex objectives with Lipschitz gradients, training of the proximal operator converges globally with a practical degree of over-parameterization. We further present an exhaustive benchmark for multi-solution optimization to demonstrate the effectiveness of our method.