pfnet-research / hierarchical-molecular-learningLinks
Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)
☆14Updated 7 years ago
Alternatives and similar repositories for hierarchical-molecular-learning
Users that are interested in hierarchical-molecular-learning are comparing it to the libraries listed below
Sorting:
- Molecular-GAT☆21Updated 7 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Updated 7 months ago
- BayesGrad: Explaining Predictions of Graph Convolutional Networks☆63Updated 3 years ago
- code for Syntax-Directed Variational Autoencoder that generates programs and molecues☆78Updated 6 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 6 years ago
- ☆81Updated last year
- ☆31Updated 7 years ago
- Deterministic Decoding for Discrete Data in Variational Autoencoders☆24Updated 4 years ago
- Learning protein structure with a differentiable simulator☆27Updated 6 years ago
- Energy-based models for atomic-resolution protein conformations☆99Updated 3 years ago
- Molecular AutoEncoder in PyTorch☆90Updated 5 years ago
- ☆63Updated 6 years ago
- ☆50Updated last year
- Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019☆55Updated 5 years ago
- Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules☆58Updated 4 years ago
- Similarity Ensemble Approach with deep learning substance fingerprints☆61Updated 8 years ago
- Code for our paper Re-balancing Variational Autoencoder Loss for Molecule Sequence Generation.☆11Updated 2 years ago
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- ☆43Updated 2 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Universal Transforming Geometric Network for protein structure prediction.☆8Updated 5 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆28Updated 4 years ago
- Junction Tree Variational AutoEncoder Implementation Attempt☆10Updated 7 years ago
- Gold medal #2 Kaggle "Predicting Molecular Properties" compatition☆61Updated 5 years ago
- Deep convolutional networks for fold recognition☆22Updated 5 years ago
- ☆10Updated 4 years ago
- This repository contains code for reproducing results in our paper Interpreting Potts and Transformer Protein Models Through the Lens of …☆58Updated 2 years ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Updated 6 years ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆95Updated 3 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Updated 2 years ago