DeepGraphLearning / GraphAFLinks
☆56Updated 3 years ago
Alternatives and similar repositories for GraphAF
Users that are interested in GraphAF are comparing it to the libraries listed below
Sorting:
- MoFlow: an invertible flow model for generating molecular graphs☆140Updated 2 years ago
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆171Updated 6 years ago
- OTGNN code☆55Updated 5 years ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆95Updated 3 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 3 years ago
- Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019☆55Updated 5 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation☆40Updated 4 years ago
- Code of our IJCAI2021 paper: "Learning Attributed Graph Representation with Communicative Message Passing Transformer"☆40Updated 3 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆53Updated 2 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆48Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆157Updated 2 years ago
- PyTorch implementation of MolGAN: MolGAN: An implicit generative model for small molecular graphs.☆58Updated 3 years ago
- Hierarchical Inter-Message Passing for Learning on Molecular Graphs☆80Updated 3 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆169Updated last year
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆149Updated 6 years ago
- ☆67Updated 3 years ago
- [ICLR 2022] The implementation for the paper "Equivariant Graph Mechanics Networks with Constraints".☆62Updated last year
- Work on designing a graph co-attention algorithm.☆18Updated 2 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".☆49Updated 3 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆33Updated 2 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆193Updated 2 years ago
- A Transformer Based VAE Architecture for De Novo Molecular Design☆102Updated 3 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆122Updated last year
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆29Updated 2 years ago
- Active learning☆28Updated 4 years ago