| Benchmarking Graphormer on Large-Scale Molecular Modeling Datasets | Mar 9, 2022 | BenchmarkingGraph Regression | CodeCode Available | 4 | 5 |
| Highly Accurate Quantum Chemical Property Prediction with Uni-Mol+ | Mar 16, 2023 | BenchmarkingGraph Regression | CodeCode Available | 3 | 5 |
| Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs | Jun 23, 2022 | Graph AttentionGraph Neural Network | CodeCode Available | 2 | 5 |
| Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers | Feb 7, 2024 | Drug DiscoveryGraph Learning | CodeCode Available | 2 | 5 |
| DR-Label: Improving GNN Models for Catalysis Systems by Label Deconstruction and Reconstruction | Mar 6, 2023 | Graph Neural NetworkInitial Structure to Relaxed Energy (IS2RE), Direct | CodeCode Available | 0 | 5 |
| Molecular Geometry-aware Transformer for accurate 3D Atomic System modeling | Feb 2, 2023 | Graph Neural NetworkInitial Structure to Relaxed Energy (IS2RE), Direct | —Unverified | 0 | 0 |
| Simple GNN Regularisation for 3D Molecular Property Prediction and Beyond | Sep 29, 2021 | Initial Structure to Relaxed Energy (IS2RE), DirectMolecular Property Prediction | —Unverified | 0 | 0 |
