ibm-research-tokyo / graph_grammarLinks
Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"
☆39Updated 7 months ago
Alternatives and similar repositories for graph_grammar
Users that are interested in graph_grammar are comparing it to the libraries listed below
Sorting:
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆95Updated 3 years ago
- Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules☆58Updated 4 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation☆96Updated last year
- ☆63Updated 6 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30Updated 4 years ago
- ☆56Updated 3 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆31Updated 2 years ago
- Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019☆55Updated 5 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated last year
- ☆81Updated last year
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆99Updated 4 years ago
- Molecular-GAT☆21Updated 7 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- Hierarchical Inter-Message Passing for Learning on Molecular Graphs☆80Updated 3 years ago
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆127Updated 2 years ago
- Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)☆14Updated 7 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆46Updated last year
- ☆50Updated last year
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 2 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 2 years ago
- Implementation of Geometric Vector Perceptron, a simple circuit for 3d rotation equivariance for learning over large biomolecules, in Pyt…☆74Updated 4 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- Energy-based models for atomic-resolution protein conformations☆99Updated 3 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆28Updated 4 years ago
- ☆59Updated 6 years ago