masashitsubaki / molecularGNN_3DstructureLinks
Graph neural network (GNN) for molecular property prediction (3D structure)
☆98Updated 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
Sorting:
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆104Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆141Updated last year
- ☆67Updated 3 years ago
- Moleculenet.ai Datasets And Splits☆102Updated 4 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆78Updated last year
- ☆167Updated 3 years ago
- ☆63Updated 6 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆53Updated 3 years ago
- ☆59Updated 6 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆155Updated 2 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆80Updated 2 years ago
- Template-free prediction of organic reaction outcomes☆153Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 11 months ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆65Updated 4 years ago
- Graph-based genetic algorithm☆88Updated 4 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆126Updated 2 years ago
- ☆98Updated 5 years ago
- Collection of data sets of molecules for a validation of properties inference☆107Updated 7 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- ☆90Updated 2 years ago
- ☆67Updated 4 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆152Updated 6 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- G-SchNet - a generative model for 3d molecular structures☆138Updated 2 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆78Updated last year