masashitsubaki / molecularGNN_3Dstructure
Graph neural network (GNN) for molecular property prediction (3D structure)
☆94Updated 4 years ago
Alternatives and similar repositories for molecularGNN_3Dstructure:
Users that are interested in molecularGNN_3Dstructure are comparing it to the libraries listed below
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆88Updated 4 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 5 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆101Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆137Updated 11 months ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- ☆68Updated 2 years ago
- ☆164Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆122Updated 5 months ago
- G-SchNet - a generative model for 3d molecular structures☆131Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆143Updated 2 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- Template-free prediction of organic reaction outcomes☆151Updated 5 years ago
- An implementation of the Latent Gan as discribed in the publication [cite]☆59Updated 3 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆44Updated 3 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆55Updated 5 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆66Updated 3 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆64Updated 3 years ago
- Moleculenet.ai Datasets And Splits☆93Updated 3 years ago
- ☆66Updated 4 years ago
- graph generative model for molecule☆37Updated 5 years ago
- MCMG_V1☆69Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆225Updated 2 years ago
- ☆120Updated 2 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆51Updated 2 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆134Updated 3 years ago
- ☆85Updated 6 years ago