most citedMixed-Integer Optimisation of Graph Neural Networks for Computer-Aided Molecular Design

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math.OC2023★ 1 cited

Mixed-Integer Optimisation of Graph Neural Networks for Computer-Aided Molecular Design

Tom McDonald, Calvin Tsay, Artur M. Schweidtmann +1

ReLU neural networks have been modelled as constraints in mixed integer linear programming (MILP), enabling surrogate-based optimisation in various domains and efficient solution o…