AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules
☆10Mar 16, 2020Updated 5 years ago
Alternatives and similar repositories for MolGAN
Users that are interested in MolGAN are comparing it to the libraries listed below
Sorting:
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Nov 7, 2024Updated last year
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- All the codes and data used in "Inverse design of soft materials via a deep-learning-based evolutionary strategy", by G. M. Coli, E. Boat…☆11Oct 26, 2021Updated 4 years ago
- A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)☆13Nov 15, 2022Updated 3 years ago
- Code for KekuleScope☆11Nov 22, 2022Updated 3 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Generative Adversarial Network: Optimization in Targeted Design☆16Apr 12, 2022Updated 3 years ago
- Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows☆17Sep 27, 2018Updated 7 years ago
- ☆17Apr 5, 2020Updated 5 years ago
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 4 years ago
- Zeolite GAN☆25Jun 17, 2020Updated 5 years ago
- Molecular SMILE generation with recurrent neural networks☆21Jul 13, 2025Updated 7 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Next-generation sequencing analysis pipelines & scrips☆10Nov 25, 2020Updated 5 years ago
- An R package for multi/many-objective optimization with non-dominated genetic algorithms' family☆31Oct 23, 2024Updated last year
- A high throughput automated drug discovery pipeline.☆29Mar 16, 2018Updated 7 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 3 months ago
- ☆69May 11, 2022Updated 3 years ago
- An implementation of the Latent Gan as discribed in the publication [cite]☆64Apr 2, 2021Updated 4 years ago
- All the handy little scripts for cheminformatics related projects☆35Feb 10, 2023Updated 3 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆34Mar 4, 2021Updated 4 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆70Mar 31, 2021Updated 4 years ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆14Jul 15, 2020Updated 5 years ago
- Developing a Deep learning classification-based model for screening pharmaceutical compounds with hERG inhibitory activity (cardiotoxicit…☆14Oct 2, 2024Updated last year
- Coding and data materials for the Event Fund AI for Drug Discovery Course☆10Nov 21, 2022Updated 3 years ago
- ☆31Jun 19, 2025Updated 8 months ago
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- gmx_corr converts the covariance matrix which is produced by GROMACS covar to cross correlation matrix and creates a heat map figure.☆11Oct 11, 2022Updated 3 years ago
- Antibody Binding Mutational Database☆40Apr 10, 2019Updated 6 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 4 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- A program for the conformational search in flexible acyclic molecules☆10Jul 12, 2022Updated 3 years ago
- rim provides an interface to Maxima for R. Maxima is a powerful and fairly complete computer algebra system.☆11Nov 25, 2025Updated 3 months ago
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated last year
- The Chemical Reaction Optimization (CRO) algorithm with dependent classes in python 3.☆11Apr 21, 2020Updated 5 years ago
- DNA and RNA variant calling pipelines with HLA typing and Neoantigen predictions☆11Jul 8, 2021Updated 4 years ago
- Python implementation of various 2D and 3D compactness measures.☆10Aug 17, 2022Updated 3 years ago
- A protein language model for learning the SARS-CoV-2 fitness landscape☆12Apr 22, 2025Updated 10 months ago