Generalization Bounds in the Predict-then-Optimize Framework I: Natarajan-Dimension Generalization Bound for Polyhedral Feasible RegionsResearch Paper
Motivation
In many operational problems (shortest paths, assignment, planning) the decision solves a linear program whose cost vector is unknown at decision time and is predicted from contextual features. The predict-then-optimize pipeline fits a model that maps a feature vector to a predicted cost vector , and then acts on the decision that is optimal for . Elmachtoub and Grigas (Smart "Predict, then Optimize", Management Science 2022) proposed to measure the quality of such a model not by the prediction error but by the SPO loss (Smart Predict-then-Optimize loss): the excess true cost of the decision induced by the prediction over the best decision in hindsight.
The question is whether a small SPO loss on the training sample implies a small SPO loss on new data, uniformly over the models a training procedure may return. The SPO loss is neither convex nor continuous in the prediction, so the standard Lipschitz-based bounds for regression do not apply. El Balghiti, Elmachtoub, Grigas and Tewari (arXiv:1905.11488v3, Mathematics of Operations Research 2023; a preliminary version appeared at NeurIPS 2019) give the first such generalization bounds. This mission formalizes their first one, for polyhedral feasible regions, which treats every vertex of the feasible region as a class label of a multiclass classification problem. The bound has since been used by later work, e.g. Hu, Kallus and Mao (Fast rates for contextual linear optimization, Management Science 2022), who sharpen it by a factor (as noted on p. 4 of the paper).
Setting
A feasible region is nonempty, compact and convex. For a cost vector the nominal problem is . An optimization oracle is a fixed map with for every ; nothing is assumed about how it breaks ties. The SPO loss of a prediction when the realized cost is is
The linear optimization gap is , and for a set of cost vectors ; the SPO loss of a cost in lies in .
Data are pairs drawn from a distribution on . A hypothesis class is a family of predictors . The SPO risk is , and on an i.i.d. sample the empirical SPO risk is . The empirical Rademacher complexity with respect to the SPO loss is
with independent uniform signs , and is its expectation over the sample.
The decisions induced by form the class . A class N-shatters a finite set if there are two labelings that differ at every point of such that every mixture of them (follow on a subset , on the rest) is realized by some member of . The Natarajan dimension is the largest size of an N-shattered set. When is a polyhedron, denotes its finite set of extreme points.
Formalization targets
Goal: Theorem 2, second display (p. 11)
For a polyhedral and every , with probability at least over an i.i.d. sample of size , every satisfies
Milestones, in attack order
- Theorem 1 (p. 9): with probability , for all .
- Massart step (Appendix B.1, p. 31): for a fixed sample with costs in , , where is the set of decision vectors .
- Natarajan lemma (cited on p. 31; proved on the platform as
UnderstandingML.natarajan_lemma): a class from an -point set to labels with Natarajan dimension has at most members. - Empirical bound (Appendix B.1, p. 31): for a fixed sample, .
- Theorem 2, first display (p. 11): the same bound for the expected complexity .
Significance
The bound controls the out-of-sample decision cost of every predictor in the class, not only of an empirical risk minimizer, so it applies to any training procedure (SPO+ surrogate minimization, decision trees, heuristics) that returns a member of . Its dependence on the feasible region is only through and : the number of vertices of a combinatorial polytope is typically exponential in , and enters only logarithmically. For linear predictors the paper's Corollary 2 bounds by , giving a rate of order .
The results are proved in the paper; this mission formalizes them. No statement about predict-then-optimize or the SPO loss is known to have a machine-checked proof. The platform already has the Natarajan lemma (proved) and several Massart-type lemmas for generic classes; this mission connects that multiclass machinery to decision losses, and its Theorem 1 is a reusable Rademacher generalization bound for a loss with range .
Difficulty
The obvious route through Lipschitz contraction fails: the SPO loss jumps when the prediction crosses a point where the optimum is not unique, so the Rademacher complexity of the composed class cannot be bounded by that of times a Lipschitz constant. Any argument through the finitely many vertices of needs the decisions to take finitely many values on a sample, i.e. the oracle to return vertices; for an oracle that returns a non-vertex optimal point under ties, may take infinitely many values on a sample. On the probabilistic side, the passage from the empirical to the expected complexity and the McDiarmid concentration step (Theorem 1) require the suprema over an uncountable class to be measurable, which the paper does not discuss.
Formalization scope
Lean works in = EuclideanSpace ℝ (Fin d); cost vectors and decisions live in the same space and is the inner product. The standing assumptions of §2 are hypotheses of every theorem: nonempty, compact and convex; an arbitrary oracle (a hypothesis IsOracle S w, never a specific selection); nonempty and bounded, with the cost component of in almost surely (or, for fixed-sample statements, every ); . "Polyhedron" means the solution set of finitely many linear inequalities; with compactness it is a polytope, and is the cardinality of Set.extremePoints ℝ S. The expectation over signs is the exact average over the sign vectors; and are Bochner integrals. "With probability at least " is stated as: the product measure of the set of samples on which some violates the bound is at most .
The formalization commits to the following disclosed additions:
- In the empirical bound, Theorem 2 and its first display, the oracle returns extreme points of . This is the proof's own "w.l.o.g." (p. 31), made explicit because p. 10 allows non-vertex outputs under ties. The hypothesis is needed: on the unit square, an oracle that returns distinct interior points of an edge under ties can have and empirical complexity near , which exceeds the printed bound for large .
- The Natarajan dimension is not defined as a number (a supremum in would silently be for unboundedly large shattered sets). Statements carry a natural number bounding the size of every N-shattered set, in place of . This is equivalent when is finite; the printed bound is vacuous otherwise.
- Theorem 1 and the goal carry three measurability hypotheses: each loss function is measurable; the uniform deviation and, for each sign vector, the signed supremum are almost-everywhere measurable functions of the sample. Without them the integral defining could default to .
- The Massart step assumes finite, the case in which its printed right-hand side is finite.
A formalization that let be an sSup in , or chose a specific tie-breaking oracle inside the definitions, would prove a different and in part trivial statement; both are excluded.
Infrastructure needed: McDiarmid's bounded-differences inequality and symmetrization for the product measure; Massart's finite-class lemma (a proved version is on the platform as RademacherMassart.rad_le_massart, with its own normalization); the Natarajan lemma (proved, UnderstandingML.natarajan_lemma, stated with its own but identical notion of N-shattering over finite types); finiteness and nonemptiness of the extreme points of a nonempty polytope. Theorem 1 and the Massart step do not use polyhedrality and are reusable for any bounded decision loss. Contributions of these infrastructure lemmas are welcome.
Selected references
- O. El Balghiti, A. N. Elmachtoub, P. Grigas, A. Tewari, Generalization Bounds in the Predict-then-Optimize Framework, arXiv:1905.11488v3, 2022; Mathematics of Operations Research, 2023. https://arxiv.org/abs/1905.11488
- A. N. Elmachtoub, P. Grigas, Smart "Predict, then Optimize", Management Science 68(1), 9–26, 2022. https://arxiv.org/abs/1710.08005
- P. L. Bartlett, S. Mendelson, Rademacher and Gaussian complexities: risk bounds and structural results, Journal of Machine Learning Research 3, 463–482, 2002. https://www.jmlr.org/papers/v3/bartlett02a.html
- B. K. Natarajan, On learning sets and functions, Machine Learning 4(1), 67–97, 1989. https://doi.org/10.1007/BF00114804
- S. Shalev-Shwartz, S. Ben-David, Understanding Machine Learning: From Theory to Algorithms, Cambridge University Press, 2014 (Lemma 29.4). https://doi.org/10.1017/CBO9781107298019
- M. Mohri, A. Rostamizadeh, A. Talwalkar, Foundations of Machine Learning, 2nd ed., MIT Press, 2018 (Theorem 3.3, Corollary 3.8). https://cs.nyu.edu/~mohri/mlbook/