Robustness and Regularization of Support Vector Machines

We consider regularized support vector machines (SVMs) and show that they are precisely equivalent to a new robust optimization formulation. We show that this equivalence of robust optimization and regularization has implications for both algorithms, and analysis. In terms of algorithms, the equivalence suggests more general SVM-like algorithms for classification that explicitly build in protection to noise, and at the same time control overfitting. On the analysis front, the equivalence of robustness and regularization, provides a robust optimization interpretation for the success of regularized SVMs. We use the this new robustness interpretation of SVMs to give a new proof of consistency of (kernelized) SVMs, thus establishing robustness as the reason regularized SVMs generalize well

Cautious NMPC with Gaussian Process Dynamics for Autonomous Miniature Race Cars

This paper presents an adaptive high performance control method for autonomous miniature race cars. Racing dynamics are notoriously hard to model from first principles, which is addressed by means of a cautious nonlinear model predictive control (NMPC) approach that learns to improve its dynamics model from data and safely increases racing performance. The approach makes use of a Gaussian Process (GP) and takes residual model uncertainty into account through a chance constrained formulation. We present a sparse GP approximation with dynamically adjusting inducing inputs, enabling a real-time implementable controller. The formulation is demonstrated in simulations, which show significant improvement with respect to both lap time and constraint satisfaction compared to an NMPC without model learning

Prediction of Atomization Energy Using Graph Kernel and Active Learning

Data-driven prediction of molecular properties presents unique challenges to the design of machine learning methods concerning data structure/dimensionality, symmetry adaption, and confidence management. In this paper, we present a kernel-based pipeline that can learn and predict the atomization energy of molecules with high accuracy. The framework employs Gaussian process regression to perform predictions based on the similarity between molecules, which is computed using the marginalized graph kernel. To apply the marginalized graph kernel, a spatial adjacency rule is first employed to convert molecules into graphs whose vertices and edges are labeled by elements and interatomic distances, respectively. We then derive formulas for the efficient evaluation of the kernel. Specific functional components for the marginalized graph kernel are proposed, while the effect of the associated hyperparameters on accuracy and predictive confidence are examined. We show that the graph kernel is particularly suitable for predicting extensive properties because its convolutional structure coincides with that of the covariance formula between sums of random variables. Using an active learning procedure, we demonstrate that the proposed method can achieve a mean absolute error of 0.62 +- 0.01 kcal/mol using as few as 2000 training samples on the QM7 data set

Learning Output Kernels for Multi-Task Problems

Simultaneously solving multiple related learning tasks is beneficial under a variety of circumstances, but the prior knowledge necessary to correctly model task relationships is rarely available in practice. In this paper, we develop a novel kernel-based multi-task learning technique that automatically reveals structural inter-task relationships. Building over the framework of output kernel learning (OKL), we introduce a method that jointly learns multiple functions and a low-rank multi-task kernel by solving a non-convex regularization problem. Optimization is carried out via a block coordinate descent strategy, where each subproblem is solved using suitable conjugate gradient (CG) type iterative methods for linear operator equations. The effectiveness of the proposed approach is demonstrated on pharmacological and collaborative filtering data