NetPharMedGroup / publication_fingerprintLinks
code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"
☆16Updated 3 years ago
Alternatives and similar repositories for publication_fingerprint
Users that are interested in publication_fingerprint are comparing it to the libraries listed below
Sorting:
- Few-shot machine learning for low-data drug discovery.☆20Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆105Updated 3 years ago
- ☆11Updated 3 years ago
- pre-training BERT with molecular data☆48Updated 3 years ago
- ☆96Updated 5 years ago
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆43Updated 6 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆99Updated 4 years ago
- Proof of the concept implementation of smiles2vec paper☆32Updated 6 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆23Updated 3 years ago
- ☆46Updated 3 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Updated 4 years ago
- Chemical representation learning paper in Digital Discovery☆61Updated last year
- ☆58Updated 4 years ago
- ☆17Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆81Updated 5 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- graph generative model for molecule☆39Updated 5 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆53Updated 2 years ago
- ☆49Updated 7 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆64Updated 5 years ago
- ☆91Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆45Updated 5 years ago