arXiv subjects

Nicholas M. Boffi

Publications and source records attributed to Nicholas M. Boffi.

35 records · Page 2Linked to original sources

arXiv2024

SiT: Exploring Flow and Diffusion-based Generative Models with Scalable Interpolant Transformers

We present Scalable Interpolant Transformers (SiT), a family of generative models built on the backbone of Diffusion Transformers (DiT). The interpolant framework, which allows for connecting two distributions in a more flexible way than standard diffusion models, makes possible a modular study of various design choices impacting generative models built on dynamical transport: learning in discrete or continuous time, the objective function, the interpolant that connects the distributions, and deterministic or stochastic sampling. By carefully introducing the above ingredients, SiT surpasses DiT uniformly across model sizes on the conditional ImageNet 256x256 and 512x512 benchmark using the exact same model structure, number of parameters, and GFLOPs. By exploring various diffusion coefficients, which can be tuned separately from learning, SiT achieves an FID-50K score of 2.06 and 2.62, respectively.

cs.CV↗

arXiv2023

Multimarginal generative modeling with stochastic interpolants

Given a set of $K$ probability densities, we consider the multimarginal generative modeling problem of learning a joint distribution that recovers these densities as marginals. The structure of this joint distribution should identify multi-way correspondences among the prescribed marginals. We formalize an approach to this task within a generalization of the stochastic interpolant framework, leading to efficient learning algorithms built upon dynamical transport of measure. Our generative models are defined by velocity and score fields that can be characterized as the minimizers of simple quadratic objectives, and they are defined on a simplex that generalizes the time variable in the usual dynamical transport framework. The resulting transport on the simplex is influenced by all marginals, and we show that multi-way correspondences can be extracted. The identification of such correspondences has applications to style transfer, algorithmic fairness, and data decorruption. In addition, the multimarginal perspective enables an efficient algorithm for reducing the dynamical transport cost in the ordinary two-marginal setting. We demonstrate these capacities with several numerical examples.

cs.LG↗

arXiv2023

Stochastic interpolants with data-dependent couplings

Generative models inspired by dynamical transport of measure -- such as flows and diffusions -- construct a continuous-time map between two probability densities. Conventionally, one of these is the target density, only accessible through samples, while the other is taken as a simple base density that is data-agnostic. In this work, using the framework of stochastic interpolants, we formalize how to \textit{couple} the base and the target densities, whereby samples from the base are computed conditionally given samples from the target in a way that is different from (but does preclude) incorporating information about class labels or continuous embeddings. This enables us to construct dynamical transport maps that serve as conditional generative models. We show that these transport maps can be learned by solving a simple square loss regression problem analogous to the standard independent setting. We demonstrate the usefulness of constructing dependent couplings in practice through experiments in super-resolution and in-painting.

cs.LG↗

arXiv2023

Deep learning probability flows and entropy production rates in active matter

Active matter systems, from self-propelled colloids to motile bacteria, are characterized by the conversion of free energy into useful work at the microscopic scale. They involve physics beyond the reach of equilibrium statistical mechanics, and a persistent challenge has been to understand the nature of their nonequilibrium states. The entropy production rate and the probability current provide quantitative ways to do so by measuring the breakdown of time-reversal symmetry. Yet, their efficient computation has remained elusive, as they depend on the system's unknown and high-dimensional probability density. Here, building upon recent advances in generative modeling, we develop a deep learning framework to estimate the score of this density. We show that the score, together with the microscopic equations of motion, gives access to the entropy production rate, the probability current, and their decomposition into local contributions from individual particles. To represent the score, we introduce a novel, spatially-local transformer network architecture that learns high-order interactions between particles while respecting their underlying permutation symmetry. We demonstrate the broad utility and scalability of the method by applying it to several high-dimensional systems of active particles undergoing motility-induced phase separation (MIPS). We show that a single network trained on a system of 4096 particles at one packing fraction can generalize to other regions of the phase diagram, including systems with as many as 32768 particles. We use this observation to quantify the spatial structure of the departure from equilibrium in MIPS as a function of the number of particles and the packing fraction.

cond-mat.stat-mech↗

arXiv2023

Agile Catching with Whole-Body MPC and Blackbox Policy Learning

We address a benchmark task in agile robotics: catching objects thrown at high-speed. This is a challenging task that involves tracking, intercepting, and cradling a thrown object with access only to visual observations of the object and the proprioceptive state of the robot, all within a fraction of a second. We present the relative merits of two fundamentally different solution strategies: (i) Model Predictive Control using accelerated constrained trajectory optimization, and (ii) Reinforcement Learning using zeroth-order optimization. We provide insights into various performance trade-offs including sample efficiency, sim-to-real transfer, robustness to distribution shifts, and whole-body multimodality via extensive on-hardware experiments. We conclude with proposals on fusing "classical" and "learning-based" techniques for agile robot control. Videos of our experiments may be found at https://sites.google.com/view/agile-catching

cs.RO↗

arXiv2023

Stochastic Interpolants: A Unifying Framework for Flows and Diffusions

A class of generative models that unifies flow-based and diffusion-based methods is introduced. These models extend the framework proposed in Albergo and Vanden-Eijnden (2023), enabling the use of a broad class of continuous-time stochastic processes called stochastic interpolants to bridge any two probability density functions exactly in finite time. These interpolants are built by combining data from the two prescribed densities with an additional latent variable that shapes the bridge in a flexible way. The time-dependent density function of the interpolant is shown to satisfy a transport equation as well as a family of forward and backward Fokker-Planck equations with tunable diffusion coefficient. Upon consideration of the time evolution of an individual sample, this viewpoint leads to both deterministic and stochastic generative models based on probability flow equations or stochastic differential equations with an adjustable level of noise. The drift coefficients entering these models are time-dependent velocity fields characterized as the unique minimizers of simple quadratic objective functions, one of which is a new objective for the score. We show that minimization of these quadratic objectives leads to control of the likelihood for generative models built upon stochastic dynamics, while likelihood control for deterministic dynamics is more stringent. We also construct estimators for the likelihood and the cross entropy of interpolant-based generative models, and we discuss connections with other methods such as score-based diffusion models, stochastic localization, probabilistic denoising, and rectifying flows. In addition, we demonstrate that stochastic interpolants recover the Schr\"odinger bridge between the two target densities when explicitly optimizing over the interpolant. Finally, algorithmic aspects are discussed and the approach is illustrated on numerical examples.

cs.LG↗

arXiv2022

Probability flow solution of the Fokker-Planck equation

The method of choice for integrating the time-dependent Fokker-Planck equation in high-dimension is to generate samples from the solution via integration of the associated stochastic differential equation. Here, we study an alternative scheme based on integrating an ordinary differential equation that describes the flow of probability. Acting as a transport map, this equation deterministically pushes samples from the initial density onto samples from the solution at any later time. Unlike integration of the stochastic dynamics, the method has the advantage of giving direct access to quantities that are challenging to estimate from trajectories alone, such as the probability current, the density itself, and its entropy. The probability flow equation depends on the gradient of the logarithm of the solution (its "score"), and so is a-priori unknown. To resolve this dependence, we model the score with a deep neural network that is learned on-the-fly by propagating a set of samples according to the instantaneous probability current. We show theoretically that the proposed approach controls the KL divergence from the learned solution to the target, while learning on external samples from the stochastic differential equation does not control either direction of the KL divergence. Empirically, we consider several high-dimensional Fokker-Planck equations from the physics of interacting particle systems. We find that the method accurately matches analytical solutions when they are available as well as moments computed via Monte-Carlo when they are not. Moreover, the method offers compelling predictions for the global entropy production rate that out-perform those obtained from learning on stochastic trajectories, and can effectively capture non-equilibrium steady-state probability currents over long time intervals.

cs.LG↗

arXiv2021

Adversarially Robust Stability Certificates can be Sample-Efficient

Motivated by bridging the simulation to reality gap in the context of safety-critical systems, we consider learning adversarially robust stability certificates for unknown nonlinear dynamical systems. In line with approaches from robust control, we consider additive and Lipschitz bounded adversaries that perturb the system dynamics. We show that under suitable assumptions of incremental stability on the underlying system, the statistical cost of learning an adversarial stability certificate is equivalent, up to constant factors, to that of learning a nominal stability certificate. Our results hinge on novel bounds for the Rademacher complexity of the resulting adversarial loss class, which may be of independent interest. To the best of our knowledge, this is the first characterization of sample-complexity bounds when performing adversarial learning over data generated by a dynamical system. We further provide a practical algorithm for approximating the adversarial training algorithm, and validate our findings on a damped pendulum example.

cs.LG↗

arXiv2021

Nonparametric adaptive control and prediction: theory and randomized algorithms

A key assumption in the theory of nonlinear adaptive control is that the uncertainty of the system can be expressed in the linear span of a set of known basis functions. While this assumption leads to efficient algorithms, it limits applications to very specific classes of systems. We introduce a novel nonparametric adaptive algorithm that estimates an infinite-dimensional density over parameters online to learn an unknown dynamics in a reproducing kernel Hilbert space. Surprisingly, the resulting control input admits an analytical expression that enables its implementation despite its underlying infinite-dimensional structure. While this adaptive input is rich and expressive - subsuming, for example, traditional linear parameterizations - its computational complexity grows linearly with time, making it comparatively more expensive than its parametric counterparts. Leveraging the theory of random Fourier features, we provide an efficient randomized implementation that recovers the complexity of classical parametric methods while provably retaining the expressivity of the nonparametric input. In particular, our explicit bounds only depend polynomially on the underlying parameters of the system, allowing our proposed algorithms to efficiently scale to high-dimensional systems. As an illustration of the method, we demonstrate the ability of the randomized approximation algorithm to learn a predictive model of a 60-dimensional system consisting of ten point masses interacting through Newtonian gravitation. By reinterpretation as a gradient flow on a specific loss, we conclude with a natural extension of our kernel-based adaptive algorithms to deep neural networks. We show empirically that the extra expressivity afforded by deep representations can lead to improved performance at the expense of closed-loop stability that is rigorously guaranteed and consistently observed for kernel machines.

math.OC↗

arXiv2021

Manifold learning for coarse-graining atomistic simulations: Application to amorphous solids

We introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained atomistic simulation data of mechanical deformation and flow processes. The proposed framework utilizes a hypothesized coarse-graining methodology with manifold learning and surrogate-based optimization techniques. Coarse-grained high-dimensional data describing quantities of interest of the multiscale models are projected onto a nonlinear manifold whose geometric and topological structure is exploited for measuring behavioral discrepancies in the form of manifold distances. A surrogate model is constructed using Gaussian process regression to identify a mapping between stochastic parameters and distances. Derivative-free optimization is employed to adaptively identify a unique set of parameters of the upper-scale model capable of rapidly reproducing the system's behavior while maintaining consistency with coarse-grained atomic-level simulations. The proposed method is applied to learn the parameters of the shear transformation zone (STZ) theory of plasticity that describes plastic deformation in amorphous solids as well as coarse-graining parameters needed to translate between atomistic and continuum representations. We show that the methodology is able to successfully link coarse-grained microscale simulations to macroscale observables and achieve a high-level of parity between the models across scales.

physics.comp-ph↗

arXiv2020

Regret Bounds for Adaptive Nonlinear Control

We study the problem of adaptively controlling a known discrete-time nonlinear system subject to unmodeled disturbances. We prove the first finite-time regret bounds for adaptive nonlinear control with matched uncertainty in the stochastic setting, showing that the regret suffered by certainty equivalence adaptive control, compared to an oracle controller with perfect knowledge of the unmodeled disturbances, is upper bounded by $\widetilde{O}(\sqrt{T})$ in expectation. Furthermore, we show that when the input is subject to a $k$ timestep delay, the regret degrades to $\widetilde{O}(k \sqrt{T})$. Our analysis draws connections between classical stability notions in nonlinear control theory (Lyapunov stability and contraction theory) and modern regret analysis from online convex optimization. The use of stability theory allows us to analyze the challenging infinite-horizon single trajectory setting.

cs.LG↗

arXiv2020

Learning Stability Certificates from Data

Many existing tools in nonlinear control theory for establishing stability or safety of a dynamical system can be distilled to the construction of a certificate function that guarantees a desired property. However, algorithms for synthesizing certificate functions typically require a closed-form analytical expression of the underlying dynamics, which rules out their use on many modern robotic platforms. To circumvent this issue, we develop algorithms for learning certificate functions only from trajectory data. We establish bounds on the generalization error - the probability that a certificate will not certify a new, unseen trajectory - when learning from trajectories, and we convert such generalization error bounds into global stability guarantees. We demonstrate empirically that certificates for complex dynamics can be efficiently learned, and that the learned certificates can be used for downstream tasks such as adaptive control.

cs.LG↗

arXiv2020

The role of optimization geometry in single neuron learning

Recent numerical experiments have demonstrated that the choice of optimization geometry used during training can impact generalization performance when learning expressive nonlinear model classes such as deep neural networks. These observations have important implications for modern deep learning but remain poorly understood due to the difficulty of the associated nonconvex optimization problem. Towards an understanding of this phenomenon, we analyze a family of pseudogradient methods for learning generalized linear models under the square loss - a simplified problem containing both nonlinearity in the model parameters and nonconvexity of the optimization which admits a single neuron as a special case. We prove non-asymptotic bounds on the generalization error that sharply characterize how the interplay between the optimization geometry and the feature space geometry sets the out-of-sample performance of the learned model. Experimentally, selecting the optimization geometry as suggested by our theory leads to improved performance in generalized linear model estimation problems such as nonlinear and nonconvex variants of sparse vector recovery and low-rank matrix sensing.

cs.LG↗

arXiv2019

Implicit Regularization and Momentum Algorithms in Nonlinearly Parameterized Adaptive Control and Prediction

Stable concurrent learning and control of dynamical systems is the subject of adaptive control. Despite being an established field with many practical applications and a rich theory, much of the development in adaptive control for nonlinear systems revolves around a few key algorithms. By exploiting strong connections between classical adaptive nonlinear control techniques and recent progress in optimization and machine learning, we show that there exists considerable untapped potential in algorithm development for both adaptive nonlinear control and adaptive dynamics prediction. We begin by introducing first-order adaptation laws inspired by natural gradient descent and mirror descent. We prove that when there are multiple dynamics consistent with the data, these non-Euclidean adaptation laws implicitly regularize the learned model. Local geometry imposed during learning thus may be used to select parameter vectors -- out of the many that will achieve perfect tracking or prediction -- for desired properties such as sparsity. We apply this result to regularized dynamics predictor and observer design, and as concrete examples, we consider Hamiltonian systems, Lagrangian systems, and recurrent neural networks. We subsequently develop a variational formalism based on the Bregman Lagrangian. We show that its Euler Lagrange equations lead to natural gradient and mirror descent-like adaptation laws with momentum, and we recover their first-order analogues in the infinite friction limit. We illustrate our analyses with simulations demonstrating our theoretical results.

math.OC↗

arXiv2019

Parallel three-dimensional simulations of quasi-static elastoplastic solids

Hypo-elastoplasticity is a flexible framework for modeling the mechanics of many hard materials under small elastic deformation and large plastic deformation. Under typical loading rates, most laboratory tests of these materials happen in the quasi-static limit, but there are few existing numerical methods tailor-made for this physical regime. In this work, we extend to three dimensions a recent projection method for simulating quasi-static hypo-elastoplastic materials. The method is based on a mathematical correspondence to the incompressible Navier-Stokes equations, where the projection method of Chorin (1968) is an established numerical technique. We develop and utilize a three-dimensional parallel geometric multigrid solver employed to solve a linear system for the quasi-static projection. Our method is tested through simulation of three-dimensional shear band nucleation and growth, a precursor to failure in many materials. As an example system, we employ a physical model of a bulk metallic glass based on the shear transformation zone theory, but the method can be applied to any elastoplasticity model. We consider several examples of three-dimensional shear banding, and examine shear band formation in physically realistic materials with heterogeneous initial conditions under both simple shear deformation and boundary conditions inspired by friction welding.

physics.comp-ph↗

arXiv2019

Coordinate transformation methodology for simulating quasi-static elastoplastic solids

Molecular dynamics simulations frequently employ periodic boundary conditions where the positions of the periodic images are manipulated in order to apply deformation to the material sample. For example, Lees-Edwards conditions use moving periodic images to apply simple shear. Here, we examine the problem of precisely comparing this type of simulation to continuum solid mechanics. We employ a hypoelastoplastic mechanical model, and develop a projection method to enforce quasistatic equilibrium. We introduce a simulation framework that uses a fixed Cartesian computational grid on a reference domain, and which imposes deformation via a time-dependent coordinate transformation to the physical domain. As a test case for our method, we consider the evolution of shear bands in a bulk metallic glass using the shear transformation zone theory of amorphous plasticity. We examine the growth of shear bands in simple shear and pure shear conditions as a function of the initial preparation of the bulk metallic glass.

physics.comp-ph↗

arXiv2018

A continuous-time analysis of distributed stochastic gradient

We analyze the effect of synchronization on distributed stochastic gradient algorithms. By exploiting an analogy with dynamical models of biological quorum sensing - where synchronization between agents is induced through communication with a common signal - we quantify how synchronization can significantly reduce the magnitude of the noise felt by the individual distributed agents and by their spatial mean. This noise reduction is in turn associated with a reduction in the smoothing of the loss function imposed by the stochastic gradient approximation. Through simulations on model non-convex objectives, we demonstrate that coupling can stabilize higher noise levels and improve convergence. We provide a convergence analysis for strongly convex functions by deriving a bound on the expected deviation of the spatial mean of the agents from the global minimizer for an algorithm based on quorum sensing, the same algorithm with momentum, and the Elastic Averaging SGD (EASGD) algorithm. We discuss extensions to new algorithms that allow each agent to broadcast its current measure of success and shape the collective computation accordingly. We supplement our theoretical analysis with numerical experiments on convolutional neural networks trained on the CIFAR-10 dataset, where we note a surprising regularizing property of EASGD even when applied to the non-distributed case. This observation suggests alternative second-order in-time algorithms for non-distributed optimization that are competitive with momentum methods.

math.OC↗