2 citations · 6 across the 8 of their papers we have counts for
9 papers
Uncertainty-aware Machine Learning Interatomic Potentials via Learned Functional Perturbations
Olga Zaghen, Maksim Zhdanov, Dario Coscia +2
Machine Learning Interatomic Potentials (MLIPs) achieve near ab initio accuracy at a fraction of the cost of quantum-mechanical simulations, yet they remain prone to silent failure…
Graph Homomorphism Distortion: A structural (pseudo)-metric for attributed graphs
Martin Carrasco, Olga Zaghen, Kavir Sumaraj +2
A large driver of the complexity of graph learning is the interplay between structure and features. When analyzing the expressivity of graph neural networks, however, existing appr…
Riemannian Variational Flow Matching for Material and Protein Design
Olga Zaghen, Floor Eijkelboom, Alison Pouplin +4
We present Riemannian Gaussian Variational Flow Matching (RG-VFM), a geometric extension of Variational Flow Matching (VFM) for generative modeling on manifolds. Motivated by the b…
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…
Revisiting Random Walks for Learning on Graphs
Jinwoo Kim, Olga Zaghen, Ayhan Suleymanzade +2
We revisit a simple model class for machine learning on graphs, where a random walk on a graph produces a machine-readable record, and this record is processed by a deep neural net…
Nonlinear Sheaf Diffusion in Graph Neural Networks
Olga Zaghen
This work focuses on exploring the potential benefits of introducing a nonlinear Laplacian in Sheaf Neural Networks for graph-related tasks. The primary aim is to understand the im…
TopoX: A Suite of Python Packages for Machine Learning on Topological Domains
Mustafa Hajij, Mathilde Papillon, Florian Frantzen +40
We introduce TopoX, a Python software suite that provides reliable and user-friendly building blocks for computing and machine learning on topological domains that extend graphs: h…
Hypergraph Neural Networks through the Lens of Message Passing: A Common Perspective to Homophily and Architecture Design
Lev Telyatnikov, Maria Sofia Bucarelli, Guillermo Bernardez +3
Most of the current hypergraph learning methodologies and benchmarking datasets in the hypergraph realm are obtained by lifting procedures from their graph analogs, leading to over…
ICML 2023 Topological Deep Learning Challenge : Design and Results
Mathilde Papillon, Mustafa Hajij, Helen Jenne +53
This paper presents the computational challenge on topological deep learning that was hosted within the ICML 2023 Workshop on Topology and Geometry in Machine Learning. The competi…