NU-CUCIS / CheMixNetLinks
Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations
☆23Updated 5 years ago
Alternatives and similar repositories for CheMixNet
Users that are interested in CheMixNet are comparing it to the libraries listed below
Sorting:
- ☆49Updated 8 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 7 years ago
- Learning retrosynthetic pathway design using simulated experience☆20Updated 6 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Graph-based generative model☆25Updated 6 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Python for chemoinformatics☆51Updated 6 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- ☆45Updated 3 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Variational Autoencoder for Molecules☆32Updated 6 years 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
- Chemical representation learning paper in Digital Discovery☆61Updated last year
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Graph-based genetic algorithm☆90Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Proof of the concept implementation of smiles2vec paper☆33Updated 6 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- ☆22Updated 4 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆64Updated 6 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 5 months ago
- pythonic interface to virtual screening software☆91Updated last month
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year