Aaron M. Havens

Alexandre Araujo, Aaron Havens, Blaise Delattre et al.

Important research efforts have focused on the design and training of neural networks with a controlled Lipschitz constant. The goal is to increase and sometimes guarantee the robustness against adversarial attacks. Recent promising techniques draw inspirations from different backgrounds to design 1-Lipschitz neural networks, just to name a few: convex potential layers derive from the discretization of continuous dynamical systems, Almost-Orthogonal-Layer proposes a tailored method for matrix rescaling. However, it is today important to consider the recent and promising contributions in the field under a common theoretical lens to better design new and improved layers. This paper introduces a novel algebraic perspective unifying various types of 1-Lipschitz neural networks, including the ones previously mentioned, along with methods based on orthogonality and spectral methods. Interestingly, we show that many existing techniques can be derived and generalized via finding analytical solutions of a common semidefinite programming (SDP) condition. We also prove that AOL biases the scaled weight to the ones which are close to the set of orthogonal matrices in a certain mathematical manner. Moreover, our algebraic condition, combined with the Gershgorin circle theorem, readily leads to new and diverse parameterizations for 1-Lipschitz network layers. Our approach, called SDP-based Lipschitz Layers (SLL), allows us to design non-trivial yet efficient generalization of convex potential layers. Finally, the comprehensive set of experiments on image classification shows that SLLs outperform previous approaches on certified robust accuracy. Code is available at https://github.com/araujoalexandre/Lipschitz-SLL-Networks.

Aaron Havens, Benjamin Kurt Miller, Bing Yan et al. · baidu, cmu

We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the first on-policy approach that allows significantly more gradient updates than the number of energy evaluations and model samples, allowing us to scale to much larger problem settings than previously explored by similar methods. Our framework is theoretically grounded in stochastic optimal control and shares the same theoretical guarantees as Adjoint Matching, being able to train without the need for corrective measures that push samples towards the target distribution. We show how to incorporate key symmetries, as well as periodic boundary conditions, for modeling molecules in both cartesian and torsional coordinates. We demonstrate the effectiveness of our approach through extensive experiments on classical energy functions, and further scale up to neural network-based energy models where we perform amortized conformer generation across many molecular systems. To encourage further research in developing highly scalable sampling methods, we plan to open source these challenging benchmarks, where successful methods can directly impact progress in computational chemistry.

Patricia Pauli, Aaron Havens, Alexandre Araujo et al.

Recently, semidefinite programming (SDP) techniques have shown great promise in providing accurate Lipschitz bounds for neural networks. Specifically, the LipSDP approach (Fazlyab et al., 2019) has received much attention and provides the least conservative Lipschitz upper bounds that can be computed with polynomial time guarantees. However, one main restriction of LipSDP is that its formulation requires the activation functions to be slope-restricted on $[0,1]$, preventing its further use for more general activation functions such as GroupSort, MaxMin, and Householder. One can rewrite MaxMin activations for example as residual ReLU networks. However, a direct application of LipSDP to the resultant residual ReLU networks is conservative and even fails in recovering the well-known fact that the MaxMin activation is 1-Lipschitz. Our paper bridges this gap and extends LipSDP beyond slope-restricted activation functions. To this end, we provide novel quadratic constraints for GroupSort, MaxMin, and Householder activations via leveraging their underlying properties such as sum preservation. Our proposed analysis is general and provides a unified approach for estimating $\ell_2$ and $\ell_\infty$ Lipschitz bounds for a rich class of neural network architectures, including non-residual and residual neural networks and implicit models, with GroupSort, MaxMin, and Householder activations. Finally, we illustrate the utility of our approach with a variety of experiments and show that our proposed SDPs generate less conservative Lipschitz bounds in comparison to existing approaches.

Aaron Havens, Darioush Keivan, Peter Seiler et al.

Many existing region-of-attraction (ROA) analysis tools find difficulty in addressing feedback systems with large-scale neural network (NN) policies and/or high-dimensional sensing modalities such as cameras. In this paper, we tailor the projected gradient descent (PGD) attack method developed in the adversarial learning community as a general-purpose ROA analysis tool for large-scale nonlinear systems and end-to-end perception-based control. We show that the ROA analysis can be approximated as a constrained maximization problem whose goal is to find the worst-case initial condition which shifts the terminal state the most. Then we present two PGD-based iterative methods which can be used to solve the resultant constrained maximization problem. Our analysis is not based on Lyapunov theory, and hence requires minimum information of the problem structures. In the model-based setting, we show that the PGD updates can be efficiently performed using back-propagation. In the model-free setting (which is more relevant to ROA analysis of perception-based control), we propose a finite-difference PGD estimate which is general and only requires a black-box simulator for generating the trajectories of the closed-loop system given any initial state. We demonstrate the scalability and generality of our analysis tool on several numerical examples with large-scale NN policies and high-dimensional image observations. We believe that our proposed analysis serves as a meaningful initial step toward further understanding of closed-loop stability of large-scale nonlinear systems and perception-based control.