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cs.LG2024★ 4 cited
MolMix: A Simple Yet Effective Baseline for Multimodal Molecular Representation Learning
Andrei Manolache, Dragos Tantaru, Mathias Niepert
In this work, we propose a simple transformer-based baseline for multimodal molecular representation learning, integrating three distinct modalities: SMILES strings, 2D graph repre…
cs.LG2024★ 1 cited
Probabilistic Graph Rewiring via Virtual Nodes
Chendi Qian, Andrei Manolache, Christopher Morris +1
Message-passing graph neural networks (MPNNs) have emerged as a powerful paradigm for graph-based machine learning. Despite their effectiveness, MPNNs face challenges such as under…