Input convex neural networks as surrogates in mathematical optimisation
Authors: Yu Liu, Jan Kronqvist, Fabricio Oliveira
Organizations: Department of Mathematics and Systems Analysis, School of Science, Aalto University, Espoo, Finland · Department of Mathematics, KTH Royal Institute of Technology, Stockholm, Sweden · DTU Management, Technical University of Denmark, Lyngby, Denmark
Embedding trained neural networks as surrogates within optimisation problems is an established practice in operations research. The prevailing approach uses feedforward neural networks (FNNs) with ReLU activations, whose piecewise-linear structure admits an exact but computationally intensive mixed-integer programming (MIP) reformulation as the networks grow. We advocate input convex neural networks (ICNNs) as structurally superior surrogates when the underlying response is approximately convex or concave. The convex architecture offers two computational advantages. First, the ICNN-MIP formulation tends to yield a tighter linear programming (LP) relaxation than its FNN-MIP counterpart, with no integrality gap in favourable instances. Second, ICNNs uniquely admit an LP-based reformulation via epigraph representations of ReLU activations, though this embedding is not always exact. When it is not, we exploit the properties of ICNNs to construct the strongest continuous relaxation over box domains, namely, the convex hull of the ICNN's graph, bounded below by the epigraph and above by the concave envelope; this construction is tractable under input convexity but hard for general ReLU networks. On this basis, we develop a branch-and-bound algorithm that builds this relaxation at each node, branches directly on input variables rather than intermediate variables as in MIP reformulations, and terminates at the root node whenever the epigraph embedding is valid. Case studies on humanitarian food aid, oil well routing, and wine blending show that ICNN surrogates match FNN accuracy and deliver gains in solve time and scalability, supporting ICNN as the default surrogate when the underlying function is convex, concave, or well-approximated as such.
Classical ReLU-based Input Convex Neural Networks (ICNNs) are equivalent to the optimal value functions of Linear Programming (LP). This intrinsic structural equivalence restricts their representational capacity to piecewise-linear polyhedral functions. To overcome this representational bottleneck, we propose the SOC-ICNN, an architecture that generalizes the underlying optimization class from LP to Second-Order Cone Programming (SOCP). By explicitly injecting positive semi-definite curvature and Euclidean norm-based conic primitives, our formulation introduces native smooth curvature into the representation while preserving a rigorous optimization-theoretic interpretation. We formally prove that SOC-ICNNs strictly expand the representational space of ReLU-ICNNs without increasing the asymptotic order of forward-pass complexity. Extensive experiments demonstrate that SOC-ICNN substantially improves function approximation, while delivering competitive downstream decision quality. The code is available at https://anonymous.4open.science/r/SOC-ICNN-4B18/.
ReLU neural networks trained as surrogate models can be embedded exactly in mixed-integer linear programs (MILPs), enabling global optimization over the learned function. The tractability of the resulting MILP depends on structural properties of the network, i.e., the number of binary variables in associated formulations and the tightness of the continuous LP relaxation. These properties are determined during training, yet standard training objectives (prediction loss with classical weight regularization) offer no mechanism to directly control them. This work studies training regularizers that directly target downstream MILP tractability. Specifically, we propose simple bound-based regularizers that penalize the big-M constants of MILP formulations and/or the number of unstable neurons. Moreover, we introduce an LP relaxation gap regularizer that explicitly penalizes the per-sample gap of the continuous relaxation at training points. We derive its associated gradient and provide an implementation from LP dual variables without custom automatic differentiation tools. We show that combining the above regularizers can approximate the full total derivative of the LP gap with respect to the network parameters, capturing both direct and indirect sensitivities. Experiments on non-convex benchmark functions and a two-stage stochastic programming problem with quantile neural network surrogates demonstrate that the proposed regularizers can reduce MILP solve times by up to four orders of magnitude relative to an unregularized baseline, while maintaining competitive surrogate model accuracy.
Input Convex Neural Networks (ICNNs) are commonly used in a two-stage manner: one first trains a convex network and then minimizes it over its input in a downstream inference problem. Recent second-order-cone ICNNs (SOC-ICNNs) enrich ReLU-based ICNNs with quadratic and conic modules and admit an exact representation as value functions of second-order cone programs (SOCPs). This value-function structure enables an explicit convex-analytic treatment of SOC-ICNN inference. In this paper, we study the exact first-order and local second-order geometry of SOC-ICNNs from the dual viewpoint. We show that supporting slopes, subdifferentials, directional derivatives, and local Hessians can be recovered directly from optimal dual variables. These results provide the geometric primitives for white-box SOC-ICNN inference, going beyond black-box automatic differentiation. Numerical experiments validate the exact multiplier readout, the local Hessian formula, and the set-valued behavior at structurally degenerate inputs. We also provide a step-by-step tutorial showing how the readout mechanism instantiates a complete white-box inference loop. The code is available at https://anonymous.4open.science/r/SOC-ICNN-Theory-BEFC/.