| GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks |
2 |
3 |
24 Apr 2025 |
not harvested |
| All-atom Diffusion Transformers: Unified generative modelling of molecules and materials |
1 |
1 |
5 Mar 2025 |
ran 6 of 7 samples (1 unverified; 7 pointer-only for licence) |
| FIT-GNN: Faster Inference Time for GNNs Using Coarsening |
1 |
1 |
19 Oct 2024 |
not harvested |
| Any2Graph: Deep End-To-End Supervised Graph Prediction With An Optimal Transport Loss |
1 |
4 |
19 Feb 2024 |
ran 3 of 5 samples (2 unverified; 5 pointer-only for licence) |
| Bayesian Uncertainty for Gradient Aggregation in Multi-Task Learning |
1 |
1 |
6 Feb 2024 |
ran 7 of 8 samples (1 unverified) |
| Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for 3D Molecule Generation |
1 |
1 |
27 Nov 2023 |
ran 1 of 1 samples (0 unverified) |
| A Universal Framework for Accurate and Efficient Geometric Deep Learning of Molecular Systems |
1 |
2 |
19 Nov 2023 |
ran 3 of 3 samples (0 unverified; 3 pointer-only for licence) |
| EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations |
2 |
1 |
21 Jun 2023 |
ran 3 of 5 samples (2 unverified) |
| TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials |
3 |
1 |
10 Jun 2023 |
ran 3 of 7 samples (4 unverified) |
| Geometric Latent Diffusion Models for 3D Molecule Generation |
2 |
1 |
2 May 2023 |
ran 4 of 9 samples (5 unverified) |
| Wigner kernels: body-ordered equivariant machine learning without a basis |
0 |
1 |
7 Mar 2023 |
not harvested |
| Linear-scaling kernels for protein sequences and small molecules outperform deep learning while providing uncertainty quantitation and improved interpretability |
2 |
1 |
7 Feb 2023 |
ran 0 of 2 samples (2 unverified) |
| Uni-Mol: A Universal 3D Molecular Representation Learning Framework |
1 |
1 |
8 Sep 2022 |
not harvested |
| Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs |
4 |
1 |
23 Jun 2022 |
ran 3 of 4 samples (1 unverified) |
| ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs |
1 |
1 |
17 Jun 2022 |
not harvested |
| Equivariant Diffusion for Molecule Generation in 3D |
4 |
1 |
31 Mar 2022 |
ran 7 of 13 samples (6 unverified; 2 pointer-only for licence) |
| TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials |
1 |
1 |
5 Feb 2022 |
not harvested |
| Multi-Task Learning as a Bargaining Game |
4 |
1 |
2 Feb 2022 |
ran 1 of 3 samples (2 unverified; 2 pointer-only for licence) |
| Geometric and Physical Quantities Improve E(3) Equivariant Message Passing |
2 |
1 |
6 Oct 2021 |
ran 0 of 8 samples (8 unverified) |
| ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction |
0 |
1 |
11 Jun 2021 |
not harvested |
| E(n) Equivariant Graph Neural Networks |
5 |
1 |
19 Feb 2021 |
ran 15 of 15 samples (0 unverified; 7 pointer-only for licence) |
| Spherical Message Passing for 3D Graph Networks |
1 |
1 |
9 Feb 2021 |
ran 1 of 1 samples (0 unverified; 1 pointer-only for licence) |
| Equivariant message passing for the prediction of tensorial properties and molecular spectra |
2 |
1 |
5 Feb 2021 |
ran 21 of 33 samples (12 unverified) |
| Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules |
6 |
1 |
28 Nov 2020 |
ran 5 of 9 samples (4 unverified; 9 pointer-only for licence) |
| Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures |
3 |
2 |
15 Nov 2020 |
not harvested |
| Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties |
1 |
1 |
26 Sep 2020 |
ran 3 of 3 samples (0 unverified; 3 pointer-only for licence) |
| A community-powered search of machine learning strategy space to find NMR property prediction models |
1 |
2 |
13 Aug 2020 |
not harvested |
| Transferable Multi-level Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multi-task Learning |
0 |
2 |
30 Jun 2020 |
not harvested |
| Self-Supervised Graph Transformer on Large-Scale Molecular Data |
3 |
2 |
18 Jun 2020 |
not harvested |
| Directional Message Passing for Molecular Graphs |
4 |
2 |
6 Mar 2020 |
ran 1 of 10 samples (9 unverified; 3 pointer-only for licence) |