Molecular AutoEncoder in PyTorch
☆92Jan 16, 2026Updated 3 months ago
Alternatives and similar repositories for molencoder
Users that are interested in molencoder are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆47Mar 29, 2021Updated 5 years ago
- Autoencoder network for learning a continuous representation of molecular structures.☆531Aug 2, 2024Updated last year
- ☆16Oct 28, 2019Updated 6 years ago
- Datasets and Transforms specific to ASR☆18Feb 16, 2017Updated 9 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆45Oct 2, 2025Updated 6 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆50Sep 12, 2017Updated 8 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆288Sep 19, 2022Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 years ago
- A framework for rapidly mining structural information from the Protein Data Bank☆53Jun 2, 2020Updated 5 years ago
- Generalized Compressed Network Search with PyTorch☆26Nov 1, 2017Updated 8 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- ☆67Jan 29, 2020Updated 6 years ago
- A Thrift codec for Torch☆30Oct 21, 2021Updated 4 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆71Mar 31, 2021Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Apr 27, 2025Updated 11 months ago
- ☆48Oct 8, 2020Updated 5 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 3 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆82Apr 13, 2021Updated 5 years ago
- A neural assembly compiler for pyTorch based on adaptive-neural-compilation☆27Mar 27, 2018Updated 8 years ago
- A project to enable optimization of molecules by transforming them to and from a continuous representation.☆155Mar 17, 2017Updated 9 years ago
- Data visualizations for biomolecular dynamics☆17Oct 30, 2018Updated 7 years ago
- Version controled, crossreferenced bibliomanager with automatic metadata fetching☆16Apr 8, 2021Updated 5 years ago
- Deep learning-based drug-target interaction prediction / Deep belief net (DBN) based on Theano☆49Feb 26, 2019Updated 7 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- JupyterLab extension for py3Dmol☆22Jan 2, 2022Updated 4 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 5 months ago
- Pytorch implementation of "Forward Thinking: Building and Training Neural Networks One Layer at a Time"☆65Jun 14, 2017Updated 8 years ago
- Molecular Structure Generation☆35Aug 13, 2024Updated last year
- 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
- Graph-based genetic algorithm☆95Jun 15, 2021Updated 4 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Low precision Torch nn library using uint8_t GEMM (experiment)☆19Mar 13, 2016Updated 10 years ago
- Python for chemoinformatics☆112Feb 10, 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.
- ☆44Aug 28, 2022Updated 3 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆491Mar 30, 2026Updated 2 weeks ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- psi4+RDKit☆106May 13, 2025Updated 11 months ago
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated 3 weeks ago
- A library to interface molecules and machine learning.☆62Jul 31, 2019Updated 6 years ago