Alternatives and similar repositories for dimenet

Users that are interested in dimenet are comparing it to the libraries listed below

• TUM-DAML / gemnet_pytorch
  GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆214Updated 2 years ago
• torchmd / torchmd-net
  Training neural network potentials
  ☆441Updated last month
• atomistic-machine-learning / SchNet
  SchNet - a deep learning architecture for quantum chemistry
  ☆266Updated 7 years ago
• vgsatorras / egnn
  ☆503Updated 3 years ago
• learningmatter-mit / NeuralForceField
  Neural Network Force Field based on PyTorch
  ☆281Updated last month
• divelab / MoleculeX
  ☆170Updated 3 years ago
• wengong-jin / hgraph2graph
  Hierarchical Generation of Molecular Graphs using Structural Motifs
  ☆411Updated 3 years ago
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆233Updated 3 years ago
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆271Updated last year
• txie-93 / cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆330Updated last year
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆144Updated 2 years ago
• DeepGraphLearning / ConfGF
  Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
  ☆169Updated 4 years ago
• masashitsubaki / QuantumDeepField_molecule
  Quantum deep field for molecule
  ☆224Updated 4 years ago
• atomicarchitects / equiformer_v2
  [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
  ☆297Updated 8 months ago
• atomicarchitects / equiformer
  [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
  ☆255Updated 8 months ago
• pschwllr / MolecularTransformer
  ☆393Updated 3 years ago
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆146Updated 2 years ago
• MinkaiXu / GeoDiff
  Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
  ☆385Updated 2 years ago
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆199Updated 3 years ago
• drorlab / atom3d
  ATOM3D: tasks on molecules in three dimensions
  ☆312Updated 2 years ago
• ehoogeboom / e3_diffusion_for_molecules
  ☆534Updated 3 years ago
• mufeili / DL4MolecularGraph
  Literature of deep learning for graphs in Chemistry and Biology
  ☆202Updated 4 years ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆159Updated 3 years ago
• yuyangw / MolCLR
  Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
  ☆298Updated last year
• lucidrains / egnn-pytorch
  Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch
  ☆505Updated 10 months ago
• HannesStark / 3DInfomax
  Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
  ☆169Updated 2 years ago
• wengong-jin / icml18-jtnn
  Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
  ☆535Updated 2 years ago
• masashitsubaki / molecularGNN_smiles
  The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…
  ☆329Updated 4 years ago
• yongqyu / MolGAN-pytorch
  Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)
  ☆175Updated 6 years ago
• Open-Catalyst-Project / Open-Catalyst-Dataset
  Workflow for creating and analyzing the Open Catalyst Dataset
  ☆113Updated 8 months ago