244 citations · 711 across the 19 of their papers we have counts for
6 papers · 1 filter
Generating QM1B with PySCF
Alexander Mathiasen, Hatem Helal, Kerstin Klaser +6
The emergence of foundation models in Computer Vision and Natural Language Processing have resulted in immense progress on downstream tasks. This progress was enabled by datasets w…
Role of Structural and Conformational Diversity for Machine Learning Potentials
Nikhil Shenoy, Prudencio Tossou, Emmanuel Noutahi +3
In the field of Machine Learning Interatomic Potentials (MLIPs), understanding the intricate relationship between data biases, specifically conformational and structural diversity,…
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets
Dominique Beaini, Shenyang Huang, Joao Alex Cunha +32
Recently, pre-trained foundation models have enabled significant advancements in multiple fields. In molecular machine learning, however, where datasets are often hand-curated, and…
Graph Positional and Structural Encoder
Semih Cantürk, Renming Liu, Olivier Lapointe-Gagné +4
Positional and structural encodings (PSE) enable better identifiability of nodes within a graph, rendering them essential tools for empowering modern GNNs, and in particular graph…
GPS++: Reviving the Art of Message Passing for Molecular Property Prediction
Dominic Masters, Josef Dean, Kerstin Klaser +9
We present GPS++, a hybrid Message Passing Neural Network / Graph Transformer model for molecular property prediction. Our model integrates a well-tuned local message passing compo…
Task-Agnostic Graph Neural Network Evaluation via Adversarial Collaboration
Xiangyu Zhao, Hannes Stärk, Dominique Beaini +2
It has been increasingly demanding to develop reliable methods to evaluate the progress of Graph Neural Network (GNN) research for molecular representation learning. Existing GNN b…