The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used schemes to compute MEPs numerically. It approximates an MEP by a discrete set of configuration images, where the discretization size determines both computational cost and accuracy of the simulations. In this paper, we consider a discrete MEP to be a stationary state of the NEB method and prove an optimal convergence rate of the discrete MEP with respect to the number of images. Numerical simulations for the transitions of some several proto-typical model systems are performed to support the theory.
Bilevel optimization has arisen as a powerful tool in modern machine learning. However, due to the nested structure of bilevel optimization, even gradient-based methods require second-order derivative approximations via Jacobian- or/and Hessian-vector computations, which can be costly and unscalable in practice. Recently, Hessian-free bilevel schemes have been proposed to resolve this issue, where the general idea is to use zeroth- or first-order methods to approximate the full hypergradient of the bilevel problem. However, we empirically observe that such approximation can lead to large variance and unstable training, but estimating only the response Jacobian matrix as a partial component of the hypergradient turns out to be extremely effective. To this end, we propose a new Hessian-free method, which adopts the zeroth-order-like method to approximate the response Jacobian matrix via taking difference between two optimization paths. Theoretically, we provide the convergence rate analysis for the proposed algorithms, where our key challenge is to characterize the approximation and smoothness properties of the trajectory-dependent estimator, which can be of independent interest. This is the first known convergence rate result for this type of Hessian-free bilevel algorithms. Experimentally, we demonstrate that the proposed algorithms outperform baseline bilevel optimizers on various bilevel problems. Particularly, in our experiment on few-shot meta-learning with ResNet-12 network over the miniImageNet dataset, we show that our algorithm outperforms baseline meta-learning algorithms, while other baseline bilevel optimizers do not solve such meta-learning problems within a comparable time frame.
Real-time motion tracking of kinematic chains is a key prerequisite in the control of, e.g., robotic actuators and autonomous vehicles and also has numerous biomechanical applications. In recent years, it has been shown that, by placing inertial sensors on segments that are connected by rotational joints, the motion of that kinematic chain can be tracked accurately. These methods specifically avoid using magnetometer measurements, which are known to be unreliable since the magnetic field at the different sensor locations is typically different. They rely on the assumption that the motion of the kinematic chain is sufficiently rich to assure observability of the relative pose. However, a formal investigation of this crucial requirement has not yet been presented, and no specific conditions for observability have so far been given. In this work, we present an observability analysis and show that the relative pose of the body segments is indeed observable under a very mild condition on the motion. We support our results by simulation studies, in which we employ a state estimator that neither uses magnetometer measurements nor additional sensors and does not impose assumptions on the accelerometer to measure only the direction of gravity, nor on the range of motion or degrees of freedom of the joints. We investigate the effect of the amount of excitation and of stationary periods in the data on the accuracy of the estimates. We then use experimental data from two mechanical joints as well as from a human gait experiment to validate the observability criterion in practice and to show that small excitation levels are sufficient for obtaining accurate estimates even in the presence of time periods during which the motion is not observable.
In this paper, we consider distributed optimization problems where $n$ agents, each possessing a local cost function, collaboratively minimize the average of the local cost functions over a connected network. To solve the problem, we propose a distributed random reshuffling (D-RR) algorithm that invokes the random reshuffling (RR) update in each agent. We show that D-RR inherits favorable characteristics of RR for both smooth strongly convex and smooth nonconvex objective functions. In particular, for smooth strongly convex objective functions, D-RR achieves $\mathcal{O}(1/T^2)$ rate of convergence (where $T$ counts epoch number) in terms of the squared distance between the iterate and the global minimizer. When the objective function is assumed to be smooth nonconvex and has Lipschitz continuous component functions, we show that D-RR drives the squared norm of gradient to $0$ at a rate of $\mathcal{O}(1/T^{2/3})$. These convergence results match those of centralized RR (up to constant factors) and outperform the distributed stochastic gradient descent (DSGD) algorithm if we run a relatively large number of epochs. Finally, we conduct a set of numerical experiments to illustrate the efficiency of the proposed D-RR method on both strongly convex and nonconvex distributed optimization problems.
We study sequential decision making problems aimed at maximizing the expected total reward while satisfying a constraint on the expected total utility. We employ the natural policy gradient method to solve the discounted infinite-horizon optimal control problem for Constrained Markov Decision Processes (constrained MDPs). Specifically, we propose a new Natural Policy Gradient Primal-Dual (NPG-PD) method that updates the primal variable via natural policy gradient ascent and the dual variable via projected sub-gradient descent. Although the underlying maximization involves a nonconcave objective function and a nonconvex constraint set, under the softmax policy parametrization we prove that our method achieves global convergence with sublinear rates regarding both the optimality gap and the constraint violation. Such convergence is independent of the size of the state-action space, i.e., it is~dimension-free. Furthermore, for log-linear and general smooth policy parametrizations, we establish sublinear convergence rates up to a function approximation error caused by restricted policy parametrization. We also provide convergence and finite-sample complexity guarantees for two sample-based NPG-PD algorithms. Finally, we use computational experiments to showcase the merits and the effectiveness of our approach.
In this paper, we study the trace regression when a matrix of parameters B* is estimated via convex relaxation of a rank-penalized regression or via non-convex optimization. It is known that these estimators satisfy near-optimal error bounds under assumptions on rank, coherence, or spikiness of B*. We start by introducing a general notion of spikiness for B* that provides a generic recipe to prove restricted strong convexity for the sampling operator of the trace regression and obtain near-optimal and non-asymptotic error bounds for the estimation error. Similar to the existing literature, these results require the penalty parameter to be above a certain theory-inspired threshold that depends on the observation noise and the sampling operator which may be unknown in practice. Next, we extend the error bounds to the cases when the regularization parameter is chosen via cross-validation. This result is significant in that existing theoretical results on cross-validated estimators do not apply to our setting since the estimators we study are not known to satisfy their required notion of stability. Finally, using simulations on synthetic and real data, we show that the cross-validated estimator selects a nearly-optimal penalty parameter and outperforms the theory-inspired approach of selecting the parameter.
This paper presents a new numerical method which approximates Neumann type null controls for the heat equation and is based on the Fokas method. This is a direct method for solving problems originating from the control theory, which allows the realisation of an efficient numerical algorithm that requires small computational effort for determining the null control with exponentially small error. Furthermore, the unified character of the Fokas method makes the extension of the numerical algorithm to a wide range of other linear PDEs and different type of boundary conditions straightforward.
Evolutionary algorithms are bio-inspired algorithms that can easily adapt to changing environments. Recent results in the area of runtime analysis have pointed out that algorithms such as the (1+1)~EA and Global SEMO can efficiently reoptimize linear functions under a dynamic uniform constraint. Motivated by this study, we investigate single- and multi-objective baseline evolutionary algorithms for the classical knapsack problem where the capacity of the knapsack varies over time. We establish different benchmark scenarios where the capacity changes every $\tau$ iterations according to a uniform or normal distribution. Our experimental investigations analyze the behavior of our algorithms in terms of the magnitude of changes determined by parameters of the chosen distribution, the frequency determined by $\tau$, and the class of knapsack instance under consideration. Our results show that the multi-objective approaches using a population that caters for dynamic changes have a clear advantage on many benchmarks scenarios when the frequency of changes is not too high. Furthermore, we demonstrate that the diversity mechanisms used in popular evolutionary multi-objective algorithms such as NSGA-II and SPEA2 do not necessarily result in better performance and even lead to inferior results compared to our simple multi-objective approaches.
We describe an extension of the Fanoos XAI system [Bayani et al 2022] which enables the system to learn the appropriate action to take in order to satisfy a user's request for description to be made more or less abstract. Specifically, descriptions of systems under analysis are stored in states, and in order to make a description more or less abstract, Fanoos selects an operator from a large library to apply to the state and generate a new description. Prior work on Fanoos predominately used hand-written methods for operator-selection; this current work allows Fanoos to leverage experience to learn the best operator to apply in a particular situation, balancing exploration and exploitation, leveraging expert insights when available, and utilizing similarity between the current state and past states. Additionally, in order to bootstrap the learning process (i.e., like in curriculum learning), we describe a simulated user which we implemented; this simulation allows Fanoos to gain general insights that enable reasonable courses of action, insights which later can be refined by experience with real users, as opposed to interacting with humans completely from scratch. Code implementing the methods described in the paper can be found at //github/DBay-ani/Operator_Selection_Learning_Extensions_For_Fanoos.
Radiogenomics is an emerging field in cancer research that combines medical imaging data with genomic data to predict patients clinical outcomes. In this paper, we propose a multivariate sparse group lasso joint model to integrate imaging and genomic data for building prediction models. Specifically, we jointly consider two models, one regresses imaging features on genomic features, and the other regresses patients clinical outcomes on genomic features. The regularization penalties through sparse group lasso allow incorporation of intrinsic group information, e.g. biological pathway and imaging category, to select both important intrinsic groups and important features within a group. To integrate information from the two models, in each model, we introduce a weight in the penalty term of each individual genomic feature, where the weight is inversely correlated with the model coefficient of that feature in the other model. This weight allows a feature to have a higher chance of selection by one model if it is selected by the other model. Our model is applicable to both continuous and time to event outcomes. It also allows the use of two separate datasets to fit the two models, addressing a practical challenge that many genomic datasets do not have imaging data available. Simulations and real data analyses demonstrate that our method outperforms existing methods in the literature.
Aggregating signals from a collection of noisy sources is a fundamental problem in many domains including crowd-sourcing, multi-agent planning, sensor networks, signal processing, voting, ensemble learning, and federated learning. The core question is how to aggregate signals from multiple sources (e.g. experts) in order to reveal an underlying ground truth. While a full answer depends on the type of signal, correlation of signals, and desired output, a problem common to all of these applications is that of differentiating sources based on their quality and weighting them accordingly. It is often assumed that this differentiation and aggregation is done by a single, accurate central mechanism or agent (e.g. judge). We complicate this model in two ways. First, we investigate the setting with both a single judge, and one with multiple judges. Second, given this multi-agent interaction of judges, we investigate various constraints on the judges' reporting space. We build on known results for the optimal weighting of experts and prove that an ensemble of sub-optimal mechanisms can perform optimally under certain conditions. We then show empirically that the ensemble approximates the performance of the optimal mechanism under a broader range of conditions.