pfnet-research / hierarchical-molecular-learning
Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)
☆14Updated 6 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
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆38Updated last month
- Molecular-GAT☆21Updated 6 years ago
- BayesGrad: Explaining Predictions of Graph Convolutional Networks☆63Updated 2 years ago
- ☆62Updated 5 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 5 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆28Updated 3 years ago
- ☆50Updated 7 months ago
- ☆31Updated 6 years ago
- Deterministic Decoding for Discrete Data in Variational Autoencoders☆24Updated 4 years ago
- Learning protein structure with a differentiable simulator☆27Updated 5 years ago
- Universal Transforming Geometric Network for protein structure prediction.☆8Updated 4 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆16Updated last year
- ☆42Updated last year
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆16Updated last year
- Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules☆58Updated 4 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated last year
- AmoebaContact is a program for multi-cutoff protein contact prediction which starts from target sequence alone. Different from traditiona…☆9Updated 4 years ago
- A molecule generation benchmarking platform☆13Updated 6 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆28Updated 4 years ago
- code for Syntax-Directed Variational Autoencoder that generates programs and molecues☆79Updated 6 years ago
- ☆25Updated 2 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 2 years ago
- Graph Inference on MoLEcular Topology☆26Updated last year
- N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)☆38Updated 3 years ago
- Comparing graph representations for molecular features prediction☆21Updated last year
- ☆33Updated 3 years ago
- PointNet for Deep Rank: protein-protein interaction scoring using neural networks☆9Updated 4 years ago
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Updated 3 years ago