A project to enable optimization of molecules by transforming them to and from a continuous representation.
☆156Mar 17, 2017Updated 9 years ago
Alternatives and similar repositories for molecule-autoencoder
Users that are interested in molecule-autoencoder are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Autoencoder network for learning a continuous representation of molecular structures.☆532Aug 2, 2024Updated 2 years ago
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆501Jan 23, 2018Updated 8 years ago
- Code repo for optimizing distributions of molecules.☆131Apr 9, 2019Updated 7 years ago
- Ipython notebook for blog post entry☆12Jul 12, 2017Updated 9 years ago
- Code for the "Grammar Variational Autoencoder" https://arxiv.org/abs/1703.01925☆281Apr 16, 2020Updated 6 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆564Mar 24, 2023Updated 3 years ago
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Jan 25, 2019Updated 7 years ago
- Variational Autoencoder for Molecules☆32Jan 2, 2019Updated 7 years ago
- Molecule Design using Monte Carlo Tree Search with Neural Rollout☆172Jan 25, 2019Updated 7 years ago
- ☆31Jun 29, 2018Updated 8 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 5 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆564Dec 1, 2022Updated 3 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆43Mar 30, 2021Updated 5 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Molecular AutoEncoder in PyTorch☆94Jan 16, 2026Updated 9 months ago
- Similarity Ensemble Approach with deep learning substance fingerprints☆63Aug 10, 2016Updated 10 years ago
- Inner- and Outer Recursive Neural Networks for Chemoinformatics☆32Jun 27, 2021Updated 5 years ago
- ☆50Sep 12, 2017Updated 9 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Oct 8, 2016Updated 10 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆109Mar 20, 2022Updated 4 years ago
- Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models☆241Mar 24, 2023Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 5 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆374Dec 8, 2021Updated 4 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15May 5, 2018Updated 8 years ago
- Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne☆36Sep 23, 2016Updated 10 years ago
- MCMC for the Dark Energy Spectroscopic Instrument☆13Apr 27, 2016Updated 10 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆996Jul 8, 2024Updated 2 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆31May 29, 2021Updated 5 years ago
- Automatic prototype based drug generation☆13Feb 13, 2018Updated 8 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 6 years ago
- ☆51May 25, 2024Updated 2 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Sep 7, 2020Updated 6 years ago
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆19Dec 27, 2017Updated 8 years ago
- Benchmarks for generative chemistry☆535Feb 11, 2024Updated 2 years ago
- ☆52Dec 17, 2017Updated 8 years ago