2 papers
cs.LG2025
TABASCO: A Fast, Simplified Model for Molecular Generation with Improved Physical Quality
Carlos Vonessen, Charles Harris, Miruna Cretu +1
State-of-the-art models for 3D molecular generation are based on significant inductive biases, SE(3), permutation equivariance to respect symmetry and graph message-passing network…
cs.LG2024
Next Level Message-Passing with Hierarchical Support Graphs
Carlos Vonessen, Florian Grötschla, Roger Wattenhofer
Message-Passing Neural Networks (MPNNs) are extensively employed in graph learning tasks but suffer from limitations such as the restricted scope of information exchange, by being…