Adaptive majority problems for restricted query graphs and for weighted sets

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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

The Privacy Power of Correlated Noise in Decentralized Learning

Rachid Guerraoui, Martin Jaggi, Youssef Allouah, Anastasiia Koloskova, Aymane El Firdoussi

Decentralized learning is appealing as it enables the scalable usage of large amounts of distributed data and resources (without resorting to any central entity), while promoting privacy since every user minimizes the direct exposure of their data. Yet, wi ...

PMLR2024

Is Green A Good Color For A House? Typological Transfer And The LOG ID Experiment

Tiago André Pratas Borges, Anja Fröhlich

Architecture is a prospective discipline. In other words, the practice of architecture traditionally explores design methods in which a particular solution is speculated upon, in order to answer a particular set of questions. These solutions tend to be org ...

2024

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

A full characterization of invariant embeddability of unimodular planar graphs

Laszlo Marton Toth

When can a unimodular random planar graph be drawn in the Euclidean or the hyperbolic plane in a way that the distribution of the random drawing is isometry-invariant? This question was answered for one-ended unimodular graphs in Benjamini and Timar, using ...

WILEY2023

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

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

Frequent asymmetric migrations suppress natural selection in spatially structured populations

Anne-Florence Raphaëlle Bitbol, Alia Abbara

Natural microbial populations often have complex spatial structures. This can impact their evolution, in particular the ability of mutants to take over. While mutant fixation probabilities are known to be unaffected by sufficiently symmetric structures, ev ...

Oxford Univ Press2023

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