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

Molecular machine learning has gained popularity with the advancements of geometric deep learning. In parallel, retrieval-augmented generation has become a principled approach commonly used with language models. However, the optimal…

We consider integer programming problems with bounded general-integer variables belonging to the general class of network flow problems. For those, we computationally investigate the effect on mixed-integer linear programming (MIP) solvers…

Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in…

The training of artificial neural networks (ANNs) with rectified linear unit (ReLU) activation via gradient descent (GD) type optimization schemes is nowadays a common industrially relevant procedure. Till this day in the scientific…

In this letter, we consider the Multi-Robot Efficient Search Path Planning (MESPP) problem, where a team of robots is deployed in a graph-represented environment to capture a moving target within a given deadline. We prove this problem to…

Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review…

Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with…

This paper studies the binary classification of unbounded data from ${\mathbb R}^d$ generated under Gaussian Mixture Models (GMMs) using deep ReLU neural networks. We obtain $\unicode{x2013}$ for the first time $\unicode{x2013}$…

In massive multi-input multi-output (MIMO) systems, the main bottlenecks of location- and orientation-assisted beam alignment using deep neural networks (DNNs) are large training overhead and significant performance degradation. This paper…

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

A major challenge in the pharmaceutical industry is to design novel molecules with specific desired properties, especially when the property evaluation is costly. Here, we propose MNCE-RL, a graph convolutional policy network for molecular…

The quest for accurate prediction of drug molecule properties poses a fundamental challenge in the realm of Artificial Intelligence Drug Discovery (AIDD). An effective representation of drug molecules emerges as a pivotal component in this…

In many recent works, multi-layer perceptions (MLPs) have been shown to be suitable for modeling complex spatially-varying functions including images and 3D scenes. Although the MLPs are able to represent complex scenes with unprecedented…

The inference and training stages of Graph Neural Networks (GNNs) are often dominated by the time required to compute a long sequence of matrix multiplications between the sparse graph adjacency matrix and its embedding. To accelerate these…

The Graph Burning Problem (GBP) is a combinatorial optimization problem that has gained relevance as a tool for quantifying a graph's vulnerability to contagion. Although it is based on a very simple propagation model, its decision version…

Graph generation poses a significant challenge as it involves predicting a complete graph with multiple nodes and edges based on simply a given label. This task also carries fundamental importance to numerous real-world applications,…

Networks are a powerful tool to model complex systems, and the definition of many Graph Neural Networks (GNN), Deep Learning algorithms that can handle networks, has opened a new way to approach many real-world problems that would be hardly…

Graph Neural Networks (GNNs) are a powerful representational tool for solving problems on graph-structured inputs. In almost all cases so far, however, they have been applied to directly recovering a final solution from raw inputs, without…

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…

Many combinatorial optimization problems can be phrased in the language of constraint satisfaction problems. We introduce a graph neural network architecture for solving such optimization problems. The architecture is generic; it works for…