gicsaw / ARAE_SMILESLinks
☆25Updated 5 years ago
Alternatives and similar repositories for ARAE_SMILES
Users that are interested in ARAE_SMILES are comparing it to the libraries listed below
Sorting:
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 4 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- graph generative model for molecule☆40Updated 6 years ago
- ☆26Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆69Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 7 months ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- Bayesian MPNNs for Molecular Property Prediction☆29Updated 5 years ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Updated 7 years ago
- ☆33Updated 3 years ago
- ☆12Updated 5 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Updated 3 years ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆42Updated 2 years ago
- ☆67Updated 5 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 4 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Updated 2 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆47Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- ☆22Updated 3 years ago
- Graph-based genetic algorithm☆93Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago