NU-CUCIS / CheMixNetLinks
Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations
☆23Updated 6 years ago
Alternatives and similar repositories for CheMixNet
Users that are interested in CheMixNet are comparing it to the libraries listed below
Sorting:
- Learning retrosynthetic pathway design using simulated experience☆20Updated 6 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 7 years ago
- ☆49Updated 8 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Graph-based generative model☆26Updated 6 years ago
- Proof of the concept implementation of smiles2vec paper☆33Updated 6 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Variational Autoencoder for Molecules☆32Updated 6 years ago
- Molecular SMILE generation with recurrent neural networks☆20Updated 4 months ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆64Updated last year
- ☆45Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Python toolkit for resolving chemical schematic diagrams.☆43Updated 5 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆46Updated 5 years ago
- ☆23Updated 5 years ago
- ☆40Updated 5 years ago
- ☆66Updated 5 years ago
- ☆17Updated 4 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- ☆37Updated 2 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 5 years ago