Publications associées à Base de données orientée graphe

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Anne-Clémence Corminboeuf, Ksenia Briling, Puck Elisabeth van Gerwen, Yannick Calvino Alonso, Malte Martin Franke

In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based ...

Royal Soc Chemistry2024

Towards improving full-length ribosome density prediction by bridging sequence and graph-based representations

Pierre Vandergheynst, Felix Naef, Cédric Gobet, Francesco Craighero, Mohan Vamsi Nallapareddy

Translation elongation plays an important role in regulating protein concentrations in the cell, and dysregulation of this process has been linked to several human diseases. In this study, we use data from ribo-seq experiments to model ribosome densities, ...

PMLR2024

Molecular hypergraph neural networks

Philippe Schwaller, Junwu Chen

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher order connections, such as m ...

Aip Publishing2024

In Medio Stat Virtus: Combining Boolean and Pattern Matching

Giovanni De Micheli, Alessandro Tempia Calvino, Gianluca Radi

Technology mapping transforms a technology-independent representation into a technology-dependent one given a library of cells. This process is performed by means of local replacements that are extracted by matching sections of the subject graph to library ...

IEEE2024

The Power of Two Matrices in Spectral Algorithms for Community Recovery

Colin Peter Sandon

Spectral algorithms are some of the main tools in optimization and inference problems on graphs. Typically, the graph is encoded as a matrix and eigenvectors and eigenvalues of the matrix are then used to solve the given graph problem. Spectral algorithms ...

Ieee-Inst Electrical Electronics Engineers Inc2024

The connection of the acyclic disconnection and feedback arc sets - On an open problem of Figueroa et al

Lukas Fritz Felix Vogl

We examine the connection of two graph parameters, the size of a minimum feedback arcs set and the acyclic disconnection. A feedback arc set of a directed graph is a subset of arcs such that after deletion the graph becomes acyclic. The acyclic disconnecti ...

Elsevier2024

Snowfall deposition in mountainous terrain: a statistical downscaling scheme from high-resolution model data on simulated topographies

Michael Lehning

One of the primary causes of non-uniform snowfall deposition on the ground in mountainous regions is the preferential deposition of snow, which results from the interaction of near-surface winds with topography and snow particles. However, producing high-r ...

Frontiers Media Sa2024

A tutorial on graph models for scheduling round-robin sports tournaments

Dominique de Werra

Many sports leagues organize their competitions as round-robin tournaments. This tournament design has a rich mathematical structure that has been studied in the literature over the years. We review some of the main properties and fundamental scheduling me ...

WILEY2023

Equivariant Neural Architectures for Representing and Generating Graphs

Clément Arthur Yvon Vignac

Graph machine learning offers a powerful framework with natural applications in scientific fields such as chemistry, biology and material sciences. By representing data as a graph, we encode the prior knowledge that the data is composed of a set of entiti ...

EPFL2023

Maximum Independent Set: Self-Training through Dynamic Programming

Volkan Cevher, Grigorios Chrysos, Efstratios Panteleimon Skoulakis

This work presents a graph neural network (GNN) framework for solving the maximum independent set (MIS) problem, inspired by dynamic programming (DP). Specifically, given a graph, we propose a DP-like recursive algorithm based on GNNs that firstly construc ...

2023

Privacy-Preserving Machine Learning on Graphs

Sina Sajadmanesh

Graph Neural Networks (GNNs) have emerged as a powerful tool for learning on graphs, demonstrating exceptional performance in various domains. However, as GNNs become increasingly popular, new challenges arise. One of the most pressing is the need to ensur ...

EPFL2023

Scalable Computation of Dynamic Flow Problems via Multimarginal Graph-Structured Optimal Transport

Isabel Haasler, Axel Ringh, Yiqiang Chen

In this work, we develop a new framework for dynamic network flow pro-blems based on optimal transport theory. We show that the dynamic multicommodity minimum-cost network flow problem can be formulated as a multimarginal optimal transport problem, where t ...

2023

Enforcing Privacy in Distributed Learning With Performance Guarantees

Ali H. Sayed, Stefan Vlaski, Elsa Rizk

We study the privatization of distributed learning and optimization strategies. We focus on differential privacy schemes and study their effect on performance. We show that the popular additive random perturbation scheme degrades performance because it is ...

Ieee-Inst Electrical Electronics Engineers Inc2023

Blue Brain Nexus: An open, secure, scalable system for knowledge graph management and data-driven science

Henry Markram, Sean Lewis Hill, Samuel Claude Kerrien, Carolina Johanna Elisabeth Lindqvist, Alejandra Garcia Rojas Martinez, Huanxiang Lu, Mohameth François Sy, Anna-Kristin Kaufmann, Jonathan Raël Lurie, Henry Genet, Pierre-Alexandre Fonta, Alexander Désiré Ulbrich, Michaël Fernand Paul Dupont, Silvia Rosario Jimenez Tejeda, Bogdan Roman, Ian Lavriushev, Didac Montero Mendez, Wojciech Adam Wajerowicz, Kenneth William Pirman, Julien Antonin Machon, Dhanesh Neela Mana, Natalia Stafeeva

Modern data-driven science often consists of iterative cycles of data discovery, acquisition, preparation, analysis, model building and validation leading to knowledge discovery as well as dissemination at scale. The unique challenges of building and simul ...

2023

Graph-based approximate message passing iterations

Raphaël Jean Berthier

Approximate message passing (AMP) algorithms have become an important element of high-dimensional statistical inference, mostly due to their adaptability and concentration properties, the state evolution (SE) equations. This is demonstrated by the growing ...

OXFORD UNIV PRESS2023

DiGress: Discrete Denoising diffusion for graph generation

Pascal Frossard, Volkan Cevher, Igor Krawczuk, Clément Arthur Yvon Vignac, Bohan Wang

This work introduces DiGress, a discrete denoising diffusion model for generating graphs with categorical node and edge attributes. Our model utilizes a discrete diffusion process that progressively edits graphs with noise, through the process of adding or ...

2023

Equilibria in Network Constrained Energy Markets

Leonardo Massai

We study an energy market composed of producers who compete to supply energy to different markets and want to maximize their profits. The energy market is modeled by a graph representing a constrained power network where nodes represent the markets and lin ...

Elsevier2023

Privatized graph federated learning

Ali H. Sayed, Stefan Vlaski, Elsa Rizk

Federated learning is a semi-distributed algorithm, where a server communicates with multiple dispersed clients to learn a global model. The federated architecture is not robust and is sensitive to communication and computational overloads due to its one-m ...

SPRINGER2023

Novel Ordering-based Approaches for Causal Structure Learning in the Presence of Unobserved Variables

We propose ordering-based approaches for learning the maximal ancestral graph (MAG) of a structural equation model (SEM) up to its Markov equivalence class (MEC) in the presence of unobserved variables. Existing ordering-based methods in the literature rec ...

Association for the Advancement of Artificial Intelligence (AAAI)2023

GAP: Differentially Private Graph Neural Networks with Aggregation Perturbation

Daniel Gatica-Perez, Sina Sajadmanesh

In this paper, we study the problem of learning Graph Neural Networks (GNNs) with Differential Privacy (DP). We propose a novel differentially private GNN based on Aggregation Perturbation (GAP), which adds stochastic noise to the GNN's aggregation functio ...

Usenix Assoc2023