NetPharMedGroup / publication_fingerprintLinks
code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"
☆16Updated 2 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:
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆54Updated 3 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…☆43Updated 6 years ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆50Updated 2 years ago
- ☆97Updated 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
- pre-training BERT with molecular data☆47Updated 3 years ago
- EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks☆27Updated last month
- MoleculeNet benchmark dataset & MolMapNet dataset☆64Updated 3 years ago
- Moleculenet.ai Datasets And Splits☆102Updated 4 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆104Updated 3 years ago
- Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.☆28Updated last year
- Few-shot machine learning for low-data drug discovery.☆19Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Chemical representation learning paper in Digital Discovery☆60Updated last year
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆53Updated 2 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆28Updated 4 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆99Updated 4 years ago
- ☆17Updated 2 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- Fusion models for Atomic and molecular STructures (FAST)☆91Updated 2 years ago
- ☆49Updated 7 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆69Updated 4 years ago
- ☆64Updated 4 years ago
- ☆37Updated 4 years ago
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆15Updated 8 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Proof of the concept implementation of smiles2vec paper☆31Updated 6 years ago
- ☆11Updated 3 years ago