ardigen / mol-cycle-ganLinks
Mol-CycleGAN - a generative model for molecular optimization
☆78Updated 6 years ago
Alternatives and similar repositories for mol-cycle-gan
Users that are interested in mol-cycle-gan are comparing it to the libraries listed below
Sorting:
- ☆68Updated 3 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Novel molecules from a reference shape!☆83Updated last year
- ☆75Updated 3 years ago
- ☆63Updated 6 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated last year
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- ☆49Updated 8 years ago
- ☆131Updated 2 years ago
- ☆93Updated 2 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Template-free prediction of organic reaction outcomes☆159Updated 5 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Updated 2 years ago
- ☆67Updated 5 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆82Updated 5 years ago
- Baselines models for GuacaMol benchmarks☆143Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆173Updated 2 years ago
- pythonic interface to virtual screening software☆90Updated last month
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆88Updated last year
- An implementation of the Latent Gan as discribed in the publication [cite]☆63Updated 4 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- Graph neural network (GNN) for molecular property prediction (3D structure)☆101Updated 4 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆64Updated 6 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago