99andBeyond / Apollo1060
Data and models (with prediction scripts) used in publications related to Apollo1060 platform
☆64Updated 10 months ago
Alternatives and similar repositories for Apollo1060:
Users that are interested in Apollo1060 are comparing it to the libraries listed below
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- Baselines models for GuacaMol benchmarks☆138Updated last year
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆45Updated 11 months ago
- ☆63Updated 5 years ago
- ☆68Updated 2 years ago
- ☆71Updated 2 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 4 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 4 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆124Updated 2 years ago
- Molecular-GAT☆21Updated 6 years ago
- ☆50Updated 11 months ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆53Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆124Updated 8 months 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
- generative model for drug discovery☆59Updated last year
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆126Updated last year
- Novel molecules from a reference shape!☆84Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- ☆87Updated 2 years ago
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆76Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆72Updated 8 months ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- ☆37Updated 4 years ago
- Fréchet ChemNet Distance on PyTorch☆47Updated 6 years ago
- ☆123Updated last year
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆29Updated 5 years ago