shuix007 / HMGNN
Heterogeneous Molecular Graph Neural Network
☆28Updated 4 years ago
Alternatives and similar repositories for HMGNN:
Users that are interested in HMGNN are comparing it to the libraries listed below
- [KDD'22] Source codes of "Graph Rationalization with Environment-based Augmentations"☆42Updated last month
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆42Updated last year
- Active learning☆27Updated 4 years ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Updated last year
- ☆54Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year
- Official PyTorch implementation of "Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks"☆36Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"☆73Updated last year
- Code of our IJCAI2021 paper: "Learning Attributed Graph Representation with Communicative Message Passing Transformer"☆40Updated 3 years ago
- Recent application of graph neural network in drug discovery☆10Updated 5 years ago
- ☆65Updated 3 years ago
- Junctional Tree Variational Auto-encoder☆23Updated 5 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆31Updated last year
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆55Updated 6 years ago
- Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".☆48Updated 3 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆122Updated last year
- ☆24Updated 2 years ago
- ☆20Updated last year
- Code for the papers: "Graph Representation Learning for Multi-Task Settings: a Meta-Learning Approach", "A Meta-Learning Approach for Gra…☆18Updated 3 years ago
- Hierarchical Inter-Message Passing for Learning on Molecular Graphs☆79Updated 3 years ago
- coming soon☆28Updated 2 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆128Updated 7 months ago
- Bayesian MPNNs for Molecular Property Prediction☆27Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- ☆75Updated last year
- ☆59Updated 6 years ago
- ☆114Updated 9 months ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆53Updated 3 years ago