title: Geometry of nonlinear least squares with applications to sloppy models and optimization.
abstract: Parameter estimation by nonlinear least-squares minimization is a common problem that has an elegant geometric interpretation: the possible parameter values of a model induce a manifold within the space of data predictions. The minimization problem is then to find the point on the manifold closest to the experimental data. We show that the model manifolds of a large class of models, known as sloppy models, have many universal features; they are characterized by a geometric series of widths, extrinsic curvatures, and parameter-effect curvatures, which we describe as a hyper-ribbon. A number of common difficulties in optimizing least-squares problems are due to this common geometric structure. First, algorithms tend to run into the boundaries of the model manifold, causing parameters to diverge or become unphysical before they have been optimized. We introduce the model graph as an extension of the model manifold to remedy this problem. We argue that appropriate priors can remove the boundaries and further improve the convergence rates. We show that typical fits will have many evaporated parameters unless the data are very accurately known. Second, "bare" model parameters are usually ill-suited to describing model behavior; cost contours in parameter space tend to form hierarchies of plateaus and long narrow canyons. Geometrically, we understand this inconvenient parametrization as an extremely skewed coordinate basis and show that it induces a large parameter-effect curvature on the manifold. By constructing alternative coordinates based on geodesic motion, we show that these long narrow canyons are transformed in many cases into a single quadratic, isotropic basin. We interpret the modified Gauss-Newton and Levenberg-Marquardt fitting algorithms as an Euler approximation to geodesic motion in these natural coordinates on the model manifold and the model graph, respectively. By adding a geodesic acceleration adjustment to these algorithms, we alleviate the difficulties from parameter-effect curvature, improving both efficiency and success rates at finding good fits.
authors.affiliation: Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, USA.
authors.forename: Mark K
authors.initials: MK
authors.lastname: Transtrum
authors.forename: Benjamin B
authors.initials: BB
authors.lastname: Machta
authors.forename: James P
authors.initials: JP
authors.lastname: Sethna
mesh_terms: D000465:Algorithms; D000818:Animals; D003196:Computer Graphics; D016018:Least-Squares Analysis; D017711:Nonlinear Dynamics; D016011:Normal Distribution; D016716:PC12 Cells; D051381:Rats; D049490:Systems Biology