Organizations: 1Carnegie Mellon University · 2Nanyang Technological University · 3Microsoft Research · 4Massachusetts Institute of Technology
Abstract
Neural Combinatorial Optimization (NCO) achieves strong performance, yet its black-box nature remains a key roadblock to deployment and scientific diagnosis. Standard interpretability tools, such as Concept Bottleneck Models (CBMs), are ill-equipped for NCO, whose decisions are dynamic, state-dependent, and lack proper concept vocabulary definition. To close this gap, we introduce Evolving Programmatic Bottlenecks (EPB), to our knowledge, the first framework for interpreting NCO policies by distilling black-box NCO models into human-readable program portfolios. EPB employs an LLM to autonomously evolve a bank of programs, where each program's per-step action distribution serves as the bottleneck. EPB works through an iterative framework: Block I fixes program bank capacity and introduces a hybrid textual-numerical gradient descent scheme that couples numerical gradients for student router updates and textual gradients for LLM-based program revision; Block II dynamically adapts bank capacity via fault-targeted expansion and redundancy pruning. Extensive experiments demonstrate EPB's effectiveness and broad applicability, where the distilled program portfolios largely match original performance. EPB also reveals that NCO behavior shifts across optimization stages and can be approximated as a composition of classic heuristic variants. Our work advances interpretable NCO and establishes EPB as a promising tool for interpreting sequential decision-making models.
We give an attribution method for neural combinatorial-optimisation (CO) policies that (i) decomposes a decision by constraint families via LP-relaxation duals, (ii) certifies counterfactuals through a combinatorial feasibility model (implemented as a CSP feasibility-decision model), and (iii) bounds the size of a PAC-sufficient explanation with a Bonferroni-corrected Hoeffding sufficient-subset test along a greedy ordering. Across three CO problems and three seeds, our LP-anchored Λ-attribution matches the CF-derived signal at 96.5% on CVRPTW (n_cert=344) and 77.2% on the Orienteering Problem (n_cert=281) vs 75.0% and 35.2% for proxy gradient (paired diffs +0.215 and +0.420; McNemar exact p≤10−14). In the rank-aligned regime of the Flexible Job-Shop Scheduling Problem, both backends agree on every CSP-certified flip (n_cert=59), confirming the no-gain prediction. Bonferroni-PAC subsets average 5.0 nodes per step (M=70, ε=δ=0.2, kmax=25). Reference implementation: https://github.com/sohaibafifi/neuro-co-cax
Neural Combinatorial Optimization (NCO) has mostly focused on learning policies, typically neural networks, that operate on a single candidate solution at a time, either by constructing one from scratch or iteratively improving it. In contrast, decades of work in metaheuristics have shown that maintaining and evolving populations of solutions improves robustness and exploration, and often leads to stronger performance. To close this gap, we study how to make NCO explicitly population-based by learning policies that act on sets of candidate solutions. We first propose a simple taxonomy of population awareness levels and use it to highlight two key design challenges: (i) how to represent a whole population inside a neural network, and (ii) how to learn population dynamics that balance intensification (generating good solutions) and diversification (maintaining variety). We make these ideas concrete with two complementary tools: one that improves existing solutions using information shared across the whole population, and the other generates new candidate solutions that explicitly balance being high-quality with diversity. Experimental results on Maximum Cut and Maximum Independent Set indicate that incorporating population structure is advantageous for learned optimization methods and opens new connections between NCO and classical population-based search.
Andoni Irazusta Garmendia, Josu Ceberio, Alexander Mendiburu
Combinatorial optimization problems (COPs) underpin many real-world decisions, but their exponentially large search spaces make high-quality solutions costly to obtain. Neural combinatorial optimization (NCO) learns fast construction policies, typically with reinforcement learning (RL), while preference-based NCO improves sample efficiency by learning from relative solution quality. However, existing preference objectives combine two distinct design choices in manually specified, one-size-fits-all formulations: what learning signal to extract from each solution pair and how to weight each pair relative to the sampled set. We present AutoPref, the first LLM-guided framework for automated preference-objective discovery in NCO. AutoPref factorizes the objective into a pairwise loss program, which defines the learning signal, and a set-aware weighting program, which determines each pair's relative contribution. Their composition forms a unified programmatic objective space containing existing preference objectives as special cases. To make its search tractable, we introduce a staged conditional search strategy with behavioral gates that filter inadmissible programs before short-horizon training and evaluation. Across TSP, CVRP, FFSP, and JSSP, AutoPref consistently outperforms strong hand-designed baselines across problem scales, demonstrating the benefits and scalability of automated objective discovery for NCO.