Invariant Manifolds and Rate Constants in Driven Chemical Reactions

Reaction rates of chemical reactions under nonequilibrium conditions can be determined through the construction of the normally hyperbolic invariant manifold (NHIM) [and moving dividing surface (DS)] associated with the transition state trajectory. Here, we extend our recent methods by constructing points on the NHIM accurately even for multidimensional cases. We also advance the implementation of machine learning approaches to construct smooth versions of the NHIM from a known high-accuracy set of its points. That is, we expand on our earlier use of neural nets, and introduce the use of Gaussian process regression for the determination of the NHIM. Finally, we compare and contrast all of these methods for a challenging two-dimensional model barrier case so as to illustrate their accuracy and general applicability.Comment: 28 pages, 13 figures, table of contents figur

Dynamical principles in neuroscience

Dynamical modeling of neural systems and brain functions has a history of success over the last half century. This includes, for example, the explanation and prediction of some features of neural rhythmic behaviors. Many interesting dynamical models of learning and memory based on physiological experiments have been suggested over the last two decades. Dynamical models even of consciousness now exist. Usually these models and results are based on traditional approaches and paradigms of nonlinear dynamics including dynamical chaos. Neural systems are, however, an unusual subject for nonlinear dynamics for several reasons: (i) Even the simplest neural network, with only a few neurons and synaptic connections, has an enormous number of variables and control parameters. These make neural systems adaptive and flexible, and are critical to their biological function. (ii) In contrast to traditional physical systems described by well-known basic principles, first principles governing the dynamics of neural systems are unknown. (iii) Many different neural systems exhibit similar dynamics despite having different architectures and different levels of complexity. (iv) The network architecture and connection strengths are usually not known in detail and therefore the dynamical analysis must, in some sense, be probabilistic. (v) Since nervous systems are able to organize behavior based on sensory inputs, the dynamical modeling of these systems has to explain the transformation of temporal information into combinatorial or combinatorial-temporal codes, and vice versa, for memory and recognition. In this review these problems are discussed in the context of addressing the stimulating questions: What can neuroscience learn from nonlinear dynamics, and what can nonlinear dynamics learn from neuroscience?This work was supported by NSF Grant No. NSF/EIA-0130708, and Grant No. PHY 0414174; NIH Grant No. 1 R01 NS50945 and Grant No. NS40110; MEC BFI2003-07276, and Fundación BBVA

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 which 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.Comment: 9/14/19 : Final version, accepted for publication in Neural Computation. 4/7/19 : Significant edits: addition of simulations, deep network results, and revisions throughout. 12/28/18: Initial submissio

Learning deep dynamical models from image pixels

Modeling dynamical systems is important in many disciplines, e.g., control, robotics, or neurotechnology. Commonly the state of these systems is not directly observed, but only available through noisy and potentially high-dimensional observations. In these cases, system identification, i.e., finding the measurement mapping and the transition mapping (system dynamics) in latent space can be challenging. For linear system dynamics and measurement mappings efficient solutions for system identification are available. However, in practical applications, the linearity assumptions does not hold, requiring non-linear system identification techniques. If additionally the observations are high-dimensional (e.g., images), non-linear system identification is inherently hard. To address the problem of non-linear system identification from high-dimensional observations, we combine recent advances in deep learning and system identification. In particular, we jointly learn a low-dimensional embedding of the observation by means of deep auto-encoders and a predictive transition model in this low-dimensional space. We demonstrate that our model enables learning good predictive models of dynamical systems from pixel information only.Comment: 10 pages, 11 figure