bigchem / transformer-cnnLinks
Transformer CNN for QSAR/QSPR modelling
☆106Updated 3 years ago
Alternatives and similar repositories for transformer-cnn
Users that are interested in transformer-cnn are comparing it to the libraries listed below
Sorting:
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- An implementation of the Latent Gan as discribed in the publication [cite]☆63Updated 4 years ago
- FS-GNNTR: Few-shot Learning with Transformers via Graph Embeddings for Molecular Property Prediction☆19Updated 3 months ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space☆110Updated 4 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆104Updated 3 years ago
- ☆26Updated last year
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆63Updated 5 years ago
- ☆43Updated last year
- Graph-based genetic algorithm☆88Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆62Updated 10 months ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- Moleculenet.ai Datasets And Splits☆102Updated 4 years ago
- Proof of the concept implementation of smiles2vec paper☆31Updated 6 years ago
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆43Updated last month
- Message Passing Neural Networks for Molecule Property Prediction☆41Updated 2 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆122Updated 2 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆30Updated 4 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆64Updated 3 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆98Updated 4 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆66Updated 4 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆79Updated last year
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago