NetPharMedGroup / publication_fingerprintLinks
code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"
☆17Updated 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:
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Updated last year
- MoleculeNet benchmark dataset & MolMapNet dataset☆64Updated 3 years ago
- ☆12Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆89Updated 2 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆57Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- ☆49Updated 8 years ago
- ☆99Updated 5 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- ☆58Updated 4 years ago
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆44Updated 6 years ago
- pre-training BERT with molecular data☆50Updated 4 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- Chemical representation learning paper in Digital Discovery☆63Updated last year
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Updated 2 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Updated 5 years ago
- ☆94Updated 2 years ago
- Few-shot machine learning for low-data drug discovery.☆19Updated 3 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆33Updated 4 years ago
- ☆16Updated 2 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆131Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆49Updated 3 years ago
- The implementation of Modof for Molecule Optimization☆30Updated 2 years ago
- graph generative model for molecule☆40Updated 5 years ago