SeongokRyu / CH485---Artificial-Intelligence-and-Chemistry
CH485 - Artificial Intelligence and Chemistry
☆121Updated 5 years ago
Related projects ⓘ
Alternatives and complementary repositories for CH485---Artificial-Intelligence-and-Chemistry
- 화학 분자를 딥러닝 아키텍쳐로 다루는 저장소입니다.☆43Updated 4 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆99Updated 2 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆93Updated 3 years ago
- ☆16Updated last year
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆43Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆87Updated 4 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆132Updated 3 years ago
- ☆59Updated 6 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆64Updated 3 years ago
- graph generative model for molecule☆37Updated 4 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆27Updated 4 years ago
- Template-free prediction of organic reaction outcomes☆151Updated 5 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆51Updated 2 years ago
- Graph-based genetic algorithm☆84Updated 3 years ago
- Molecular vectorization and batch generation☆51Updated 3 years ago
- ☆20Updated last year
- ☆66Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- PIGNet source code☆49Updated 2 years ago
- active learning for accelerated high-throughput virtual screening☆163Updated 5 months ago
- An implementation of the Latent Gan as discribed in the publication [cite]☆58Updated 3 years ago
- Moleculenet.ai Datasets And Splits☆90Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 5 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- ☆93Updated 3 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆220Updated 2 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆75Updated 6 months ago
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"☆69Updated last year
- ☆68Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆121Updated 3 months ago