bigchem / transformer-cnn
Transformer CNN for QSAR/QSPR modelling
☆104Updated 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
- semi-supervised learning for molecular property prediction☆50Updated 3 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆94Updated 11 months ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆60Updated last year
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆104Updated 3 years ago
- Predicting Organic Reactivity with LocalTransform☆46Updated last month
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆62Updated 2 months ago
- ☆48Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- AI-powered Virtual Screening☆81Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last month
- ☆56Updated 2 years ago
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆72Updated last year
- Moleculenet.ai Datasets And Splits☆98Updated 4 years ago
- MCMG_V1☆72Updated 2 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆43Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- ☆47Updated 5 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆139Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 4 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆61Updated 5 years ago
- An implementation of the Latent Gan as discribed in the publication [cite]☆62Updated 4 years ago
- ☆125Updated 2 years ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆39Updated last year
- FS-GNNTR: Few-shot Learning with Transformers via Graph Embeddings for Molecular Property Prediction☆19Updated last month
- ☆26Updated last year
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆119Updated 2 years ago