kfzyqin / Implementation-MolGAN-PyTorchLinks
PyTorch implementation of MolGAN: MolGAN: An implicit generative model for small molecular graphs.
☆58Updated 3 years ago
Alternatives and similar repositories for Implementation-MolGAN-PyTorch
Users that are interested in Implementation-MolGAN-PyTorch are comparing it to the libraries listed below
Sorting:
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆171Updated 6 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆140Updated 2 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆53Updated 2 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
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated 10 months ago
- ☆169Updated 3 years ago
- A Transformer Based VAE Architecture for De Novo Molecular Design☆102Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆157Updated 2 years ago
- ☆56Updated 3 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆122Updated last year
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆33Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆39Updated last year
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆193Updated 2 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆41Updated last year
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"☆73Updated last year
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆288Updated last year
- Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".☆49Updated 3 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 3 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆123Updated 2 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆114Updated 10 months ago
- ☆47Updated last year
- Junctional Tree Variational Auto-encoder☆24Updated 5 years ago
- ☆64Updated 4 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆99Updated 4 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆46Updated 2 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆129Updated 2 years ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆50Updated 2 years ago
- ☆67Updated 3 years ago