Although GNNs are powerful tools for these "forward" prediction tasks, few works discuss the "backward" (or inverse) problem defined on trained GNNs.

Optimization over trained machine learning models has applications including: verification, minimizing neural acquisition functions, and integrating a trained surrogate into a larger decision-making problem. This paper formulates and solves optimization problems constrained by trained graph neural networks (GNNs). To circumvent the symmetry issue caused by graph isomorphism, we propose two types of symmetry-breaking constraints: one indexing a node 0 and one indexing the remaining nodes by lexicographically ordering their neighbor sets. To guarantee that adding these constraints will not remove all symmetric solutions, we construct a graph indexing algorithm and prove that the resulting graph indexing satisfies the proposed symmetry-breaking constraints. For the classical GNN architectures considered in this paper, optimizing over a GNN with a fixed graph is equivalent to optimizing over a dense neural network. Thus, we study the case where the input graph is not fixed, implying that each edge is a decision variable, and develop two mixed-integer optimization formulations. To test our symmetry-breaking strategies and optimization formulations, we consider an application in molecular design.

In constraint programming and related paradigms, a modeller specifies their problem in a modelling language for a solver to search and return its solution(s). Using high-level modelling languages such as Essence, a modeller may express their problems in terms of abstract structures. These are structures not natively supported by the solvers, and so they have to be transformed into or represented as other structures before solving. For example, nested sets are abstract structures, and they can be represented as matrices in constraint solvers. Many problems contain symmetries and one very common and highly successful technique used in constraint programming is to "break" symmetries, to avoid searching for symmetric solutions. This can speed up the solving process by many orders of magnitude. Most of these symmetry-breaking techniques involve placing some kind of ordering for the variables of the problem, and picking a particular member under the symmetries, usually the smallest. Unfortunately, applying this technique to abstract variables produces a very large number of complex constraints that perform poorly in practice. In this paper, we demonstrate a new incomplete method of breaking the symmetries of abstract structures by better exploiting their representations. We apply the method in breaking the symmetries arising from indistinguishable objects, a commonly occurring type of symmetry, and show that our method is faster than the previous methods proposed in (Akgün et al. 2025).

Although GNNs are powerful tools for these "forward" prediction tasks, few works discuss the "backward" (or inverse) problem defined on trained GNNs.

Optimization over trained machine learning models has applications including: verification, minimizing neural acquisition functions, and integrating a trained surrogate into a larger decision-making problem. This paper formulates and solves optimization problems constrained by trained graph neural networks (GNNs). To circumvent the symmetry issue caused by graph isomorphism, we propose two types of symmetry-breaking constraints: one indexing a node 0 and one indexing the remaining nodes by lexicographically ordering their neighbor sets. To guarantee that adding these constraints will not remove all symmetric solutions, we construct a graph indexing algorithm and prove that the resulting graph indexing satisfies the proposed symmetry-breaking constraints. For the classical GNN architectures considered in this paper, optimizing over a GNN with a fixed graph is equivalent to optimizing over a dense neural network.

In this paper, we revisit SAT encodings of the partial-ordering based ILP model for the graph coloring problem (GCP) and suggest a generalization for the bandwidth coloring problem (BCP). The GCP asks for the minimum number of colors that can be assigned to the vertices of a given graph such that each two adjacent vertices get different colors. The BCP is a generalization, where each edge has a weight that enforces a minimal'distance' between the assigned colors, and the goal is to minimize the'largest' color used. For the widely studied GCP, we experimentally compare the partial-ordering based SAT encoding to the state-of-the-art approaches on the DIMACS benchmark set. Our evaluation confirms that this SAT encoding is effective for sparse graphs and even outperforms the state-of-the-art on some DIMACS instances. For the BCP, our theoretical analysis shows that the partial-ordering based SAT and ILP formulations have an asymptotically smaller size than that of the classical assignment-based model. Our practical evaluation confirms not only a dominance compared to the assignment-based encodings but also to the state-of-the-art approaches on a set of benchmark instances. Up to our knowledge, we have solved several open instances of the BCP from the literature for the first time.

We describe a new way of reasoning about symmetric collisions for Multi-Agent Path Finding (MAPF) on 4-neighbor grids. We also introduce a symmetry-breaking constraint to resolve these conflicts. This specialized technique allows us to identify and eliminate, in a single step, all permutations of two currently assigned but incompatible paths. Each such permutation has exactly the same cost as a current path, and each one results in a new collision between the same two agents. We show that the addition of symmetry-breaking techniques can lead to an exponential reduction in the size of the search space of CBS, a popular framework for MAPF, and report significant improvements in both runtime and success rate versus CBSH and EPEA* – two recent and state-of-the-art MAPF algorithms.