Bibyutatsu / FastJTNNpy3
AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
☆49Updated 4 years ago
Alternatives and similar repositories for FastJTNNpy3:
Users that are interested in FastJTNNpy3 are comparing it to the libraries listed below
- ☆122Updated 2 years ago
- ☆95Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆75Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- ☆56Updated last year
- Retrosynthetic prediction with Atom Environments☆36Updated last year
- ☆73Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆81Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- graph generative model for molecule☆39Updated 5 years ago
- ☆53Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆170Updated this week
- Thompson Sampling☆61Updated 2 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆59Updated 3 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago
- ☆30Updated 2 years ago
- 3D molecular fingerprints☆127Updated last month
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆76Updated 9 months ago