yifeiwang15 / MotifConvLinks
This is the official implementation of "Motif-based Graph Representation Learning with Application to Chemical Molecules".
☆11Updated 2 years ago
Alternatives and similar repositories for MotifConv
Users that are interested in MotifConv are comparing it to the libraries listed below
Sorting:
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆22Updated 3 years ago
- ☆27Updated 2 years ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆52Updated 2 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆20Updated 2 years ago
- Effective drug-target interaction prediction with mutual interaction neural network☆33Updated 3 years ago
- ☆47Updated 2 years ago
- ☆58Updated last year
- ☆20Updated 11 months ago
- Few-shot machine learning for low-data drug discovery.☆19Updated 3 years ago
- A Flow-based Variational Autoencoder for Molecule Generation☆10Updated 3 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- ☆26Updated last year
- ☆40Updated last year
- ☆64Updated 4 years ago
- Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…☆35Updated last year
- ☆49Updated 2 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆45Updated 6 months ago
- pre-training BERT with molecular data☆50Updated 4 years ago
- The official codes and implementations of HimGNN model in paper:"HimGNN:a novel hierarchical molecular representations learning framewor…☆22Updated 2 years ago
- MGA☆44Updated 4 years ago
- A simple molecule fragmentation method.☆40Updated 2 years ago
- ☆15Updated 4 years ago
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆49Updated 2 years ago
- Official PyTorch implementation of "Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks"☆37Updated 2 years ago
- structure-based explanation methods☆28Updated last year
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆52Updated 5 years 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
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆49Updated 11 months ago