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

Graph Neural Networks (GNNs) have been popularly used for analyzing non-Euclidean data such as social network data and biological data. Despite their success, the design of graph neural networks requires a lot of manual work and domain…

Graph neural networks (GNN) are very popular methods in machine learning and have been applied very successfully to the prediction of the properties of molecules and materials. First-order GNNs are well known to be incomplete, i.e., there…

Lagrangian relaxation stands among the most efficient approaches for solving a Mixed Integer Linear Programs (MILP) with difficult constraints. Given any duals for these constraints, called Lagrangian Multipliers (LMs), it returns a bound…

Preconditioning is at the heart of iterative solutions of large, sparse linear systems of equations in scientific disciplines. Several algebraic approaches, which access no information beyond the matrix itself, are widely studied and used,…

We consider feature representation learning problem of molecular graphs. Graph Neural Networks have been widely used in feature representation learning of molecular graphs. However, most existing methods deal with molecular graphs…

Machine learning is increasingly used to improve decisions within branch-and-bound algorithms for mixed-integer programming. Many existing approaches rely on deep learning, which often requires very large training datasets and substantial…

Ensuring proper generalization is a critical challenge in applying data-driven methods for solving inverse problems in imaging, as neural networks reconstructing an image must perform well across varied datasets and acquisition geometries.…

We introduce the first neural optimization framework to solve a classical instance of the tiling problem. Namely, we seek a non-periodic tiling of an arbitrary 2D shape using one or more types of tiles: the tiles maximally fill the shape's…

Tackling molecular optimization problems using conventional computational methods is challenging, because the determination of the optimized configuration is known to be an NP-hard problem. Recently, there has been increasing interest in…

Resource allocation problems are often approached with linear programming techniques. But many concrete allocation problems in the experimental and observational sciences cannot or should not be expressed in the form of linear objective…

We investigate a link between Graph Neural Networks (GNNs) and Quadratic Unconstrained Binary Optimization (QUBO) problems, laying the groundwork for GNNs to approximate solutions for these computationally challenging tasks. By analyzing…

Neural networks in general, from MLPs and CNNs to attention-based Transformers, are constructed from layers of linear combinations followed by nonlinear operations such as ReLU, Sigmoid, or Softmax. Despite their strength, these…

Generalized Benders decomposition (GBD) is a globally optimal algorithm for mixed integer nonlinear programming (MINLP) problems, which are NP-hard and can be widely found in the area of wireless resource allocation. The main idea of GBD is…

We present $\textit{Learn2Aggregate}$, a machine learning (ML) framework for optimizing the generation of Chv\'atal-Gomory (CG) cuts in mixed integer linear programming (MILP). The framework trains a graph neural network to classify useful…

Machine learning (ML) is revolutionizing protein structural analysis, including an important subproblem of predicting protein residue contact maps, i.e., which amino-acid residues are in close spatial proximity given the amino-acid sequence…

We propose an ML-based model that automates and expedites the solution of MIPs by predicting the values of variables. Our approach is motivated by the observation that many problem instances share salient features and solution structures…

Predictive thermodynamic models are crucial for the early stages of product and process design. In this paper the performance of Graph Neural Networks (GNNs) embedded into a relatively simple excess Gibbs energy model, the extended Margules…

Markov Logic Networks (MLNs), which elegantly combine logic rules and probabilistic graphical models, can be used to address many knowledge graph problems. However, inference in MLN is computationally intensive, making the industrial-scale…

Graph Neural Networks (GNNs) have become the state-of-the-art method for many applications on graph structured data. GNNs are a model for graph representation learning, which aims at learning to generate low dimensional node embeddings that…

The search for new high-performance organic semiconducting molecules is challenging due to the vastness of the chemical space, machine learning methods, particularly deep learning models like graph neural networks (GNNs), have shown…