Noise-Free Sampling Algorithms via Regularized Wasserstein Proximals

We consider the problem of sampling from a distribution governed by a potential function. This work proposes an explicit score-based MCMC method that is deterministic, resulting in a deterministic evolution for particles rather than a stochastic differential equation evolution. The score term is given in closed form by a regularized Wasserstein proximal, using a kernel convolution that is approximated by sampling. We demonstrate fast convergence on various problems and show improved dimensional dependence of mixing time bounds for the case of Gaussian distributions compared to the unadjusted Langevin algorithm (ULA) and the Metropolis-adjusted Langevin algorithm (MALA). We additionally derive closed form expressions for the distributions at each iterate for quadratic potential functions, characterizing the variance reduction. Empirical results demonstrate that the particles behave in an organized manner, lying on level set contours of the potential. Moreover, the posterior mean estimator of the proposed method is shown to be closer to the maximum a-posteriori estimator compared to ULA and MALA, in the context of Bayesian logistic regression.

Taming Hyperparameter Tuning in Continuous Normalizing Flows Using the JKO Scheme

A normalizing flow (NF) is a mapping that transforms a chosen probability distribution to a normal distribution. Such flows are a common technique used for data generation and density estimation in machine learning and data science. The density estimate obtained with a NF requires a change of variables formula that involves the computation of the Jacobian determinant of the NF transformation. In order to tractably compute this determinant, continuous normalizing flows (CNF) estimate the mapping and its Jacobian determinant using a neural ODE. Optimal transport (OT) theory has been successfully used to assist in finding CNFs by formulating them as OT problems with a soft penalty for enforcing the standard normal distribution as a target measure. A drawback of OT-based CNFs is the addition of a hyperparameter, $\alpha$, that controls the strength of the soft penalty and requires significant tuning. We present JKO-Flow, an algorithm to solve OT-based CNF without the need of tuning $\alpha$. This is achieved by integrating the OT CNF framework into a Wasserstein gradient flow framework, also known as the JKO scheme. Instead of tuning $\alpha$, we repeatedly solve the optimization problem for a fixed $\alpha$ effectively performing a JKO update with a time-step $\alpha$. Hence we obtain a "divide and conquer" algorithm by repeatedly solving simpler problems instead of solving a potentially harder problem with large $\alpha$.

Improving Generative Flow Networks with Path Regularization

Generative Flow Networks (GFlowNets) are recently proposed models for learning stochastic policies that generate compositional objects by sequences of actions with the probability proportional to a given reward function. The central problem of GFlowNets is to improve their exploration and generalization. In this work, we propose a novel path regularization method based on optimal transport theory that places prior constraints on the underlying structure of the GFlowNets. The prior is designed to help the GFlowNets better discover the latent structure of the target distribution or enhance its ability to explore the environment in the context of active learning. The path regularization controls the flow in GFlowNets to generate more diverse and novel candidates via maximizing the optimal transport distances between two forward policies or to improve the generalization via minimizing the optimal transport distances. In addition, we derive an efficient implementation of the regularization by finding its closed form solutions in specific cases and a meaningful upper bound that can be used as an approximation to minimize the regularization term. We empirically demonstrate the advantage of our path regularization on a wide range of tasks, including synthetic hypergrid environment modeling, discrete probabilistic modeling, and biological sequence design.

Neural ODE Control for Trajectory Approximation of Continuity Equation

We consider the controllability problem for the continuity equation, corresponding to neural ordinary differential equations (ODEs), which describes how a probability measure is pushedforward by the flow. We show that the controlled continuity equation has very strong controllability properties. Particularly, a given solution of the continuity equation corresponding to a bounded Lipschitz vector field defines a trajectory on the set of probability measures. For this trajectory, we show that there exist piecewise constant training weights for a neural ODE such that the solution of the continuity equation corresponding to the neural ODE is arbitrarily close to it. As a corollary to this result, we establish that the continuity equation of the neural ODE is approximately controllable on the set of compactly supported probability measures that are absolutely continuous with respect to the Lebesgue measure.

Parameter Inference of Time Series by Delay Embeddings and Learning Differentiable Operators

A common issue in dealing with real-world dynamical systems is identifying system parameters responsible for its behavior. A frequent scenario is that one has time series data, along with corresponding parameter labels, but there exists new time series with unknown parameter labels, which one seeks to identify. We tackle this problem by first delay-embedding the time series into a higher dimension to obtain a proper ordinary differential equation (ODE), and then having a neural network learn to predict future time-steps of the trajectory given the present time-step. We then use the learned neural network to backpropagate prediction errors through the parameter inputs of the neural network in order to obtain a gradient in parameter space. Using this gradient, we can approximately identify parameters of time series. We demonstrate the viability of our approach on the chaotic Lorenz system, as well as real-world data with the Hall-effect Thruster (HET).

How Does Momentum Benefit Deep Neural Networks Architecture Design? A Few Case Studies

We present and review an algorithmic and theoretical framework for improving neural network architecture design via momentum. As case studies, we consider how momentum can improve the architecture design for recurrent neural networks (RNNs), neural ordinary differential equations (ODEs), and transformers. We show that integrating momentum into neural network architectures has several remarkable theoretical and empirical benefits, including 1) integrating momentum into RNNs and neural ODEs can overcome the vanishing gradient issues in training RNNs and neural ODEs, resulting in effective learning long-term dependencies. 2) momentum in neural ODEs can reduce the stiffness of the ODE dynamics, which significantly enhances the computational efficiency in training and testing. 3) momentum can improve the efficiency and accuracy of transformers.

Learn to Predict Equilibria via Fixed Point Networks

Systems of interacting agents can often be modeled as contextual games, where the context encodes additional information, beyond the control of any agent (e.g. weather for traffic and fiscal policy for market economies). In such systems, the most likely outcome is given by a Nash equilibrium. In many practical settings, only game equilibria are observed, while the optimal parameters for a game model are unknown. This work introduces Nash Fixed Point Networks (N-FPNs), a class of implicit-depth neural networks that output Nash equilibria of contextual games. The N-FPN architecture fuses data-driven modeling with provided constraints. Given equilibrium observations of a contextual game, N-FPN parameters are learnt to predict equilibria outcomes given only the context. We present an end-to-end training scheme for N-FPNs that is simple and memory efficient to implement with existing autodifferentiation tools. N-FPNs also exploit a novel constraint decoupling scheme to avoid costly projections. Provided numerical examples show the efficacy of N-FPNs on atomic and non-atomic games (e.g. traffic routing).

Fixed Point Networks: Implicit Depth Models with Jacobian-Free Backprop

A growing trend in deep learning replaces fixed depth models by approximations of the limit as network depth approaches infinity. This approach uses a portion of network weights to prescribe behavior by defining a limit condition. This makes network depth implicit, varying based on the provided data and an error tolerance. Moreover, existing implicit models can be implemented and trained with fixed memory costs in exchange for additional computational costs. In particular, backpropagation through implicit depth models requires solving a Jacobian-based equation arising from the implicit function theorem. We propose fixed point networks (FPNs), a simple setup for implicit depth learning that guarantees convergence of forward propagation to a unique limit defined by network weights and input data. Our key contribution is to provide a new Jacobian-free backpropagation (JFB) scheme that circumvents the need to solve Jacobian-based equations while maintaining fixed memory costs. This makes FPNs much cheaper to train and easy to implement. Our numerical examples yield state of the art classification results for implicit depth models and outperform corresponding explicit models.

Wasserstein Proximal of GANs

We introduce a new method for training generative adversarial networks by applying the Wasserstein-2 metric proximal on the generators. The approach is based on Wasserstein information geometry. It defines a parametrization invariant natural gradient by pulling back optimal transport structures from probability space to parameter space. We obtain easy-to-implement iterative regularizers for the parameter updates of implicit deep generative models. Our experiments demonstrate that this method improves the speed and stability of training in terms of wall-clock time and Fr\'echet Inception Distance.

Projecting to Manifolds via Unsupervised Learning

We present a new framework, called adversarial projections, for solving inverse problems by learning to project onto manifolds. Our goal is to recover a signal from a collection of noisy measurements. Traditional methods for this task often minimize the addition of a regularization term and an expression that measures compliance with measurements (e.g., least squares). However, it has been shown that convex regularization can introduce bias, preventing recovery of the true signal. Our approach avoids this issue by iteratively projecting signals toward the (possibly nonlinear) manifold of true signals. This is accomplished by first solving a sequence of unsupervised learning problems. The solution to each learning problem provides a collection of parameters that enables access to an iteration-dependent step size and access to the direction to project each signal toward the closest true signal. Given a signal estimate (e.g., recovered from a pseudo-inverse), we prove our method generates a sequence that converges in mean square to the projection onto this manifold. Several numerical illustrations are provided.