aspuru-guzik-group / ORGANICLinks
Code repo for optimizing distributions of molecules.
☆127Updated 6 years ago
Alternatives and similar repositories for ORGANIC
Users that are interested in ORGANIC are comparing it to the libraries listed below
Sorting:
- ☆113Updated 7 years ago
- Novel molecules from a reference shape!☆83Updated last year
- Template-free prediction of organic reaction outcomes☆154Updated 5 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆137Updated 6 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
- ☆49Updated 7 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆76Updated 6 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 11 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Graph-based genetic algorithm☆88Updated 4 years ago
- Baselines models for GuacaMol benchmarks☆141Updated last year
- 3D molecular fingerprints☆131Updated 6 months ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆69Updated 4 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆139Updated 4 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆99Updated 4 years ago
- ☆65Updated 5 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆182Updated 3 years ago
- Converts an xyz file to an RDKit mol object☆271Updated 6 months ago
- ☆103Updated 4 years ago
- G-SchNet - a generative model for 3d molecular structures☆141Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆81Updated 5 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆64Updated 5 years ago
- Predicting reaction performance using machine learning☆56Updated 4 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆162Updated last year
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆155Updated 10 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago