MolecularAI / Siamese-RNN-Self-AttentionLinks
Contains code for Siamese Recurrent Neural Network with Self-Attention for Bioactivity Prediction
☆10Updated 2 years ago
Alternatives and similar repositories for Siamese-RNN-Self-Attention
Users that are interested in Siamese-RNN-Self-Attention are comparing it to the libraries listed below
Sorting:
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- Code for memory-assisted reinforcement learning☆23Updated 4 years ago
- graph generative model for molecule☆39Updated 5 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆29Updated 6 years ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- ☆47Updated 5 years ago
- ☆31Updated 5 years ago
- ☆26Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- ☆65Updated 4 years ago
- ☆58Updated 2 years ago
- Molecular Structure Generation☆32Updated last year
- ☆19Updated 2 months ago
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆15Updated 11 months ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆33Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆45Updated 3 years ago
- ☆25Updated 3 months ago
- Python for chemoinformatics☆51Updated 6 years ago
- A convolutional neural network predicts the toxicity of a drug based on its molecular structure.☆16Updated 6 years ago
- Conformer Multi-Instance Machine Learning☆59Updated last week
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 4 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 3 weeks ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Graph-based genetic algorithm☆90Updated 4 years ago
- Examples of MolScore implementations☆11Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.☆25Updated last year
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago