aspuru-guzik-group / ORGANIC
Code repo for optimizing distributions of molecules.
☆130Updated 5 years ago
Alternatives and similar repositories for ORGANIC:
Users that are interested in ORGANIC are comparing it to the libraries listed below
- Novel molecules from a reference shape!☆84Updated last year
- Baselines models for GuacaMol benchmarks☆137Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 3 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- ☆113Updated 6 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆322Updated 3 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»☆65Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆103Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 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
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆148Updated 6 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆122Updated 7 months ago
- Graph-based genetic algorithm☆85Updated 3 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆97Updated 4 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated 9 months ago
- 3D molecular fingerprints☆127Updated last month
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆231Updated 2 years ago
- CReM: chemically reasonable mutations framework☆226Updated last week
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆156Updated last year
- Δ-QML for medicinal chemistry☆98Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆137Updated last year
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆149Updated 5 months ago
- ☆49Updated 7 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆79Updated 4 years ago
- graph generative model for molecule☆39Updated 5 years ago
- ☆124Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆163Updated last week