6 papers
Effective Resistance Rewiring: A Simple Topological Correction for Over-Squashing
Bertran Miquel-Oliver, Manel Gil-Sorribes, Victor Guallar +1
Graph Neural Networks struggle to capture long-range dependencies due to over-squashing, where information from exponentially growing neighborhoods must pass through a small number…
Tensor-DTI: Enhancing Biomolecular Interaction Prediction with Contrastive Embedding Learning
Manel Gil-Sorribes, Júlia Vilalta-Mor, Isaac Filella-Mercè +4
Accurate drug-target interaction (DTI) prediction is essential for computational drug discovery, yet existing models often rely on single-modality predefined molecular descriptors…
TopoBench: A Framework for Benchmarking Topological Deep Learning
Lev Telyatnikov, Guillermo Bernardez, Marco Montagna +34
This work introduces TopoBench, an open-source library designed to standardize benchmarking and accelerate research in topological deep learning (TDL). TopoBench decomposes TDL int…
Addressing Model Overcomplexity in Drug-Drug Interaction Prediction With Molecular Fingerprints
Manel Gil-Sorribes, Alexis Molina
Accurately predicting drug-drug interactions (DDIs) is crucial for pharmaceutical research and clinical safety. Recent deep learning models often suffer from high computational cos…
Character-level Tokenizations as Powerful Inductive Biases for RNA Foundational Models
Adrián Morales-Pastor, Raquel Vázquez-Reza, MiÅosz Wieczór +5
RNA is a vital biomolecule with numerous roles and functions within cells, and interest in targeting it for therapeutic purposes has grown significantly in recent years. However, f…
ICML Topological Deep Learning Challenge 2024: Beyond the Graph Domain
Guillermo Bernárdez, Lev Telyatnikov, Marco Montagna +70
This paper describes the 2nd edition of the ICML Topological Deep Learning Challenge that was hosted within the ICML 2024 ELLIS Workshop on Geometry-grounded Representation Learnin…