aspuru-guzik-group / ORGANIC
Code repo for optimizing distributions of molecules.
☆129Updated 5 years ago
Related projects: ⓘ
- Novel molecules from a reference shape!☆81Updated 7 months ago
- ☆110Updated 6 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 4 years ago
- Template-free prediction of organic reaction outcomes☆150Updated 4 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆134Updated 5 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆143Updated 5 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆310Updated 3 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆75Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆133Updated 7 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆119Updated last month
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 5 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆87Updated 4 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆76Updated last year
- Graph neural network (GNN) for molecular property prediction (3D structure)☆91Updated 3 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆215Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆137Updated last month
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆96Updated 2 years ago
- ☆28Updated this week
- ☆64Updated 4 years ago
- ☆49Updated 3 months ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆96Updated 2 years ago
- Graph-based genetic algorithm☆82Updated 3 years ago
- Converts an xyz file to an RDKit mol object☆245Updated 5 months ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆130Updated 3 years ago
- An experimental repo for experimenting with PyTorch models☆34Updated last year
- 3D molecular fingerprints☆122Updated last year
- Inner- and Outer Recursive Neural Networks for Chemoinformatics☆32Updated 3 years ago
- ☆115Updated last year
- Molecule Validation and Standardization☆153Updated 4 years ago