Related papers: Mixed-Integer Optimisation of Graph Neural Network…

A novel framework has recently been proposed for designing the molecular structure of chemical compounds with a desired chemical property using both artificial neural networks and mixed integer linear programming. In the framework, a…

Binarized Neural Networks (BNNs) have recently attracted significant interest due to their computational efficiency. Concurrently, it has been shown that neural networks may be overly sensitive to "attacks" - tiny adversarial changes in the…

Machine learning (ML) methods have drawn significant interest in material design and discovery. Graph neural networks (GNNs), in particular, have demonstrated strong potential for predicting material properties. The present study proposes a…

Graph neural networks (GNNs) have become a powerful tool for processing graph-structured data but still face challenges in effectively aggregating and propagating information between layers, which limits their performance. We tackle this…

By exploiting the correlation between the structure and the solution of Mixed-Integer Linear Programming (MILP), Machine Learning (ML) has become a promising method for solving large-scale MILP problems. Existing ML-based MILP solvers…

We present strong mixed-integer programming (MIP) formulations for high-dimensional piecewise linear functions that correspond to trained neural networks. These formulations can be used for a number of important tasks, such as verifying…

This paper introduces a class of mixed-integer formulations for trained ReLU neural networks. The approach balances model size and tightness by partitioning node inputs into a number of groups and forming the convex hull over the partitions…

In this paper we deal with a network of agents seeking to solve in a distributed way Mixed-Integer Linear Programs (MILPs) with a coupling constraint (modeling a limited shared resource) and local constraints. MILPs are NP-hard problems and…

Graph Neural Networks (GNNs), a generalization of deep neural networks on graph data have been widely used in various domains, ranging from drug discovery to recommender systems. However, GNNs on such applications are limited when there are…

Graph neural networks (GNNs) have emerged as powerful surrogates for mesh-based computational fluid dynamics (CFD), but training them on high-resolution unstructured meshes with hundreds of thousands of nodes remains prohibitively…

Multiple Instance Learning (MIL) is a weakly supervised learning problem where the aim is to assign labels to sets or bags of instances, as opposed to traditional supervised learning where each instance is assumed to be independent and…

Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we recapitulate the graph construction for crystalline (periodic) materials and investigate its impact on the GNNs…

Many machine learning techniques have been proposed in the last few years to process data represented in graph-structured form. Graphs can be used to model several scenarios, from molecules and materials to RNA secondary structures. Several…

Graph Convolutional Neural Networks (GCNNs) are generalizations of CNNs to graph-structured data, in which convolution is guided by the graph topology. In many cases where graphs are unavailable, existing methods manually construct graphs…

Graph Neural Networks (GNNs) have emerged as a promising approach for ``learning to branch'' in Mixed-Integer Linear Programming (MILP). While standard Message-Passing GNNs (MPNNs) are efficient, they theoretically lack the expressive power…

Graph neural networks (GNNs) have been applied into a variety of graph tasks. Most existing work of GNNs is based on the assumption that the given graph data is optimal, while it is inevitable that there exists missing or incomplete edges…

This work introduces a framework to address the computational complexity inherent in Mixed-Integer Programming (MIP) models by harnessing the potential of deep learning. By employing deep learning, we construct problem-specific heuristics…

Graph similarity search is among the most important graph-based applications, e.g. finding the chemical compounds that are most similar to a query compound. Graph similarity computation, such as Graph Edit Distance (GED) and Maximum Common…

Navigating rigid body objects through crowded environments can be challenging, especially when narrow passages are presented. Existing sampling-based planners and optimization-based methods like mixed integer linear programming (MILP)…

In this paper, we propose a new mixed-integer linear programming (MILP) model ontology and a novel constraint typology of MILP formulations. MILP is a commonly used mathematical programming technique for modelling and solving real-life…