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Found 9 papers, 6 papers with code
How Do Graph Networks Generalize to Large and Diverse Molecular Systems?
Based on this analysis, we identify a smaller dataset that correlates well with the full OC20 dataset, and propose the GemNet-OC model, which outperforms the previous state-of-the-art on OC20 by 16%, while reducing training time by a factor of 10.
Ranked #1 on
Initial Structure to Relaxed Energy (IS2RE)
on OC20
Directional Message Passing on Molecular Graphs via Synthetic Coordinates
We furthermore set the state of the art on ZINC and coordinate-free QM9 by incorporating synthetic coordinates in the SMP and DimeNet++ models.
Scalable Optimal Transport in High Dimensions for Graph Distances, Embedding Alignment, and More
The current best practice for computing optimal transport (OT) is via entropy regularization and Sinkhorn iterations.
GemNet: Universal Directional Graph Neural Networks for Molecules
Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations.
Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules
Many important tasks in chemistry revolve around molecules during reactions.
Scaling Graph Neural Networks with Approximate PageRank
Graph neural networks (GNNs) have emerged as a powerful approach for solving many network mining tasks.
Directional Message Passing for Molecular Graphs
Each message is associated with a direction in coordinate space.
Ranked #2 on
Drug Discovery
on QM9
Diffusion Improves Graph Learning
In this work, we remove the restriction of using only the direct neighbors by introducing a powerful, yet spatially localized graph convolution: Graph diffusion convolution (GDC).
Ranked #1 on
Node Classification
on AMZ Comp
Predict then Propagate: Graph Neural Networks meet Personalized PageRank
We utilize this propagation procedure to construct a simple model, personalized propagation of neural predictions (PPNP), and its fast approximation, APPNP.
Ranked #1 on
Node Classification
on MS ACADEMIC
