chshm / GF-VAELinks
A Flow-based Variational Autoencoder for Molecule Generation
☆10Updated 3 years ago
Alternatives and similar repositories for GF-VAE
Users that are interested in GF-VAE are comparing it to the libraries listed below
Sorting:
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆48Updated 2 years ago
- ☆60Updated 2 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆19Updated 11 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆67Updated 5 years ago
- Effective drug-target interaction prediction with mutual interaction neural network☆33Updated 3 years ago
- Junctional Tree Variational Auto-encoder☆26Updated 5 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆47Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- ☆15Updated 4 years ago
- ☆64Updated 4 years ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆42Updated last year
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆51Updated 2 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- A simple molecule fragmentation method.☆37Updated last year
- Official PyTorch implementation of "Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks"☆37Updated 2 years ago
- ☆58Updated 4 years ago
- Neural relational inference for molecular dynamics simulations☆58Updated 2 years ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆38Updated 3 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆48Updated 2 years ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆41Updated 2 years ago
- ☆16Updated 5 years ago
- Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…☆34Updated 10 months ago
- pre-training BERT with molecular data☆48Updated 3 years ago
- ☆24Updated 2 years ago
- ☆26Updated last year
- Force field-inspired molecular representation learning model☆21Updated 2 years ago
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆104Updated 5 years ago