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).☆52Updated 5 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 6 years ago
- ☆48Updated 6 years ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- graph generative model for molecule☆42Updated 6 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆29Updated 7 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- ☆44Updated 3 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆33Updated 4 years ago
- Code for memory-assisted reinforcement learning☆24Updated 5 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆53Updated 5 years ago
- ☆16Updated 6 years ago
- ☆32Updated 6 years ago
- A convolutional neural network predicts the toxicity of a drug based on its molecular structure.☆16Updated 6 years ago
- Graph-based genetic algorithm☆95Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Molecular Structure Generation☆34Updated last year
- ☆26Updated 2 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆135Updated 3 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆68Updated 4 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- ☆26Updated last month
- An integrated negative design python library for desirable HTS/VS database design☆46Updated 3 years ago
- ☆64Updated 2 years ago
- K-means clustering☆22Updated 4 years ago
- A python package for chemical space visualization.☆150Updated last year
- Graph neural networks for molecular machine learning: Implemented and compatible with TensorFlow and Keras.☆61Updated 5 months ago
- Coding and data materials for the Event Fund AI for Drug Discovery Course☆10Updated 3 years ago
- A Molecular cluster tools built on RDKit☆11Updated 9 years ago