SVEMnet: An R package for Self-Validated Elastic-Net Ensembles and Multi-Response Optimization in Small-Sample Mixture-Process Experiments

TL;DR

SVEMnet is an R package that integrates elastic-net ensemble modeling, multi-response optimization, and advanced validation techniques for small-sample mixture-process experiments, enhancing model stability and decision-making accuracy.

Contribution

It introduces a comprehensive R package combining elastic-net ensembles, validation schemes, and optimization tools specifically designed for small-sample mixture-process DOE studies.

Findings

Demonstrates improved model stability near the interpolation boundary.

Provides effective multi-response optimization with desirability functions.

Benchmarks show SVEMnet outperforms baseline elastic-net models in sparse quadratic response scenarios.

Abstract

SVEMnet is an R package for fitting Self-Validated Ensemble Models (SVEM) with elastic-net base learners and performing multi-response optimization in small-sample mixture-process design-of-experiments (DOE) studies with numeric, categorical, and mixture factors. SVEMnet wraps elastic-net and relaxed elastic-net models for Gaussian and binomial responses from glmnet in a fractional random-weight (FRW) resampling scheme with anti-correlated train/validation weights; penalties are selected by validation-weighted AIC- and BIC-type criteria, and predictions are averaged across replicates to stabilize fits near the interpolation boundary. In addition to the core SVEM engine, the package provides deterministic high-order formula expansion, a permutation-based whole-model test heuristic, and a mixture-constrained random-search optimizer that combines Derringer-Suich desirability functions, bootstrap-based uncertainty summaries, and optional mean-level specification-limit probabilities to generate scored candidate tables and diverse exploitation and exploration medoids for sequential fit-score-run-refit workflows. A simulated lipid nanoparticle (LNP) formulation study illustrates these tools in a small-sample mixture-process DOE setting, and simulation experiments based on sparse quadratic response surfaces benchmark SVEMnet against repeated cross-validated elastic-net baselines.