SeongokRyu / CH485---Artificial-Intelligence-and-ChemistryLinks
CH485 - Artificial Intelligence and Chemistry
☆123Updated 6 years ago
Alternatives and similar repositories for CH485---Artificial-Intelligence-and-Chemistry
Users that are interested in CH485---Artificial-Intelligence-and-Chemistry are comparing it to the libraries listed below
Sorting:
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆67Updated 4 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆47Updated 4 years ago
- ☆59Updated 7 years ago
- Graph-based genetic algorithm☆93Updated 4 years ago
- ☆67Updated 5 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Updated 5 years ago
- graph generative model for molecule☆40Updated 6 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆142Updated 4 years ago
- Template-free prediction of organic reaction outcomes☆160Updated 6 years ago
- Moleculenet.ai Datasets And Splits☆105Updated 4 years ago
- ☆49Updated 8 years ago
- An implementation of the Latent Gan as discribed in the publication [cite]☆63Updated 4 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆65Updated 6 years ago
- ☆63Updated 6 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- ☆17Updated 2 years ago
- ☆45Updated 3 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Updated 3 years ago
- ☆66Updated 5 years ago
- active learning for accelerated high-throughput virtual screening☆196Updated last year
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆247Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆131Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆33Updated 4 years ago