shuix007 / HMGNNLinks
Heterogeneous Molecular Graph Neural Network
☆28Updated 5 years ago
Alternatives and similar repositories for HMGNN
Users that are interested in HMGNN are comparing it to the libraries listed below
Sorting:
- ☆58Updated 4 years ago
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures" (NeurIPS 2020 Workshop)☆73Updated 2 years ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Updated 2 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆146Updated 2 years ago
- Code of our IJCAI2021 paper: "Learning Attributed Graph Representation with Communicative Message Passing Transformer"☆40Updated 3 years ago
- ☆170Updated 3 years ago
- ☆114Updated last year
- Active learning☆28Updated 4 years ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆43Updated 2 years ago
- ☆21Updated 2 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆126Updated 2 years ago
- Hierarchical Inter-Message Passing for Learning on Molecular Graphs☆80Updated 3 years ago
- Official PyTorch implementation of "Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks"☆37Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- [KDD'22] Source codes of "Graph Rationalization with Environment-based Augmentations"☆47Updated 7 months ago
- Implementation of Directional Graph Networks in PyTorch and DGL☆117Updated 4 years ago
- ☆27Updated 2 years ago
- Bayesian MPNNs for Molecular Property Prediction☆29Updated 4 years ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆97Updated 3 years ago
- Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967☆24Updated last year
- ☆77Updated 2 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- Graph Neural Networks for Quantum Chemistry☆127Updated 7 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated last year
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆173Updated 7 years ago
- PyTorch implementation of MolGAN: MolGAN: An implicit generative model for small molecular graphs.☆62Updated 4 years ago
- Efficient Learning of Message Passing Neural Networks for Molecular Property Production☆18Updated 5 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆57Updated 2 years ago
- Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".☆51Updated 3 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 4 years ago