Fitting scattered data with optional monotonicity constraints on GPU: LipFit package

Recent work on first-order optimizers for empirical risk minimization (ERM) has suggested that smoothness of ERM loss functions in the training data, rather than in the optimization parameters, can be leveraged to improve the oracle complexity of gradient descent (GD) methods. In this paper, we propose an inexact gradient method, piecewise polynomial interpolation-based gradient descent (PPI-GD), which approximates the full gradient in each iteration by querying the first-order oracle at equidistant points in the data domain to construct polynomial interpolants of the resulting gradient samples over appropriately sized patches of the data domain. We analyze the oracle complexity of PPI-GD for strongly convex and non-convex loss functions when the data space dimension is bounded by a polylogarithmic function of the number of training samples, and find it to outperform several GD variants in key regimes when the loss function is sufficiently smooth. Furthermore, our analysis extends several techniques from the error analysis of bicubic spline interpolants to the setting of $d$-variate tensor product polynomial interpolants which may be of independent interest in interpolation analysis.

We establish improved nonasymptotic bounds for Langevin Monte Carlo in the strongly log-concave setting, when the error is measured by the Wasserstein distance. The main result shows that the discretization error is governed by an average coordinate-wise smoothness constant, rather than by the usual global smoothness constant. The proof is short and probabilistic, and relies on a refined use of the synchronous coupling. We further show that the same ideas lead to improved bounds for variable step sizes, for potentials whose Laplacian is Lipschitz-continuous, and for finite-sum problems sampled by stochastic-gradient Langevin dynamics with fixed point control variates. In the Laplacian-smooth case, the usual Hessian-Lipschitz contribution is replaced by a weaker trace-type third-order smoothness quantity. In the finite-sum setting, the resulting SGLD bound improves the dependence on the root mean square smoothness of the component functions. Applications to generalized linear models with Gaussian design show that these refinements can yield substantial, dimension-dependent improvements over previously known bounds, especially for correlated covariates.

GPUs have significantly accelerated first-order methods for large-scale optimization, especially in continuous optimization. However, this success has not transferred cleanly to problems with discrete variables, combinatorial structure, and nonlinear objectives, such as certifying optimal solutions for cardinality-constrained generalized linear models. Major challenges include the sequential processing of heterogeneous nodes in branch and bound (BnB) and frequent data movement between the CPU and GPU. We propose a simple, generic, and modular CPU--GPU framework that processes multiple BnB nodes in batches on GPUs. The framework is built around a small set of GPU-efficient routines and uses padding together with lightweight custom kernels to handle irregular node data structures. Experiments show one to two orders of magnitude speedups and zero optimality gap on challenging instances. The framework can also be extended to collect the entire Rashomon set, enabling downstream statistical analysis such as variable-importance analysis and model selection under secondary user-specific measures (e.g., AUC in classification).