Bibyutatsu / FastJTNNpy3Links
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)
☆50Updated 5 years ago
Alternatives and similar repositories for FastJTNNpy3
Users that are interested in FastJTNNpy3 are comparing it to the libraries listed below
Sorting:
- The graph-convolutional neural network for pka prediction☆80Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆65Updated 6 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- ☆126Updated 2 years ago
- ☆98Updated 4 years ago
- graph generative model for molecule☆39Updated 5 years ago
- ☆57Updated 2 years ago
- ☆76Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated last month
- ☆88Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- Thompson Sampling☆69Updated last month
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 10 months ago
- ☆57Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- Refined and extended version of ChemTS☆105Updated 2 weeks ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- The official repository of Uni-pKa☆63Updated 3 months ago
- Novel molecules from a reference shape!☆84Updated last year
- Python for chemoinformatics☆51Updated 6 years ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 8 months ago
- Community-Maintained Version of mordred☆75Updated this week
- ☆30Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated last month
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆120Updated 2 years ago