gasteigerjo / dimenetLinks
DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)
☆345Updated 2 years ago
Alternatives and similar repositories for dimenet
Users that are interested in dimenet are comparing it to the libraries listed below
Sorting:
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆213Updated 2 years ago
- Training neural network potentials☆448Updated 2 months ago
- SchNet - a deep learning architecture for quantum chemistry☆274Updated 7 years ago
- ☆511Updated 3 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆414Updated 3 years ago
- Neural Network Force Field based on PyTorch☆282Updated 3 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆348Updated last year
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆262Updated 9 months ago
- ☆397Updated 3 years ago
- ☆171Updated 3 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆276Updated last year
- Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch☆510Updated 11 months ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆541Updated 3 years ago
- G-SchNet - a generative model for 3d molecular structures☆144Updated 2 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆147Updated 2 years ago
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆310Updated 9 months ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆392Updated 2 years ago
- Quantum deep field for molecule☆225Updated 4 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆171Updated 4 years ago
- ATOM3D: tasks on molecules in three dimensions☆315Updated 2 years ago
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆174Updated 7 years ago
- ☆539Updated 3 years ago
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆329Updated 5 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆163Updated 3 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆202Updated 4 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆204Updated 3 years ago
- Converts an xyz file to an RDKit mol object☆288Updated 10 months ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆170Updated 2 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆302Updated 2 years ago