Ishan-Kumar2 / Molecular_VAE_Pytorch
PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
☆28Updated 4 years ago
Alternatives and similar repositories for Molecular_VAE_Pytorch:
Users that are interested in Molecular_VAE_Pytorch are comparing it to the libraries listed below
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 8 months ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago
- ☆25Updated last year
- graph generative model for molecule☆39Updated 5 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆32Updated 2 years ago
- ☆56Updated 2 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 5 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆61Updated 3 months ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆35Updated last year
- The graph-convolutional neural network for pka prediction☆76Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated 3 weeks ago
- ☆55Updated last year
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆60Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆49Updated 2 weeks ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- MCMG_V1☆71Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆41Updated 9 months ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24Updated 10 months ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆65Updated 3 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆81Updated 3 years ago
- ☆59Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆31Updated last year
- Code for training machine learning model for reaction condition prediction☆40Updated 4 years ago
- ☆24Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 5 months ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆41Updated 2 years ago