☆55Feb 3, 2022Updated 4 years ago
Alternatives and similar repositories for markov-molecular-sampling
Users that are interested in markov-molecular-sampling 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 MolSearch paper☆24Sep 9, 2023Updated 2 years ago
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆17Jul 17, 2023Updated 3 years ago
- generative model for drug discovery☆65Oct 25, 2025Updated 9 months ago
- ParetoDrug☆11Sep 3, 2024Updated last year
- An implementation combining FermiNet with effective core potential (ecp). For paper, see https://arxiv.org/abs/2108.11661.☆16Sep 13, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆10Jul 21, 2022Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- ☆11Jun 16, 2024Updated 2 years ago
- ☆233May 23, 2024Updated 2 years ago
- MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')☆29Jul 17, 2023Updated 3 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆31May 29, 2021Updated 5 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated 2 years ago
- semi-supervised learning for molecular property prediction☆52Aug 17, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆77Sep 19, 2022Updated 3 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆441Jun 28, 2022Updated 4 years ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated 2 years ago
- ☆175Jul 15, 2023Updated 3 years ago
- ☆30Aug 1, 2026Updated last week
- ☆19Sep 29, 2021Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆100Aug 25, 2021Updated 4 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆41Jun 24, 2024Updated 2 years ago
- ☆24Jul 3, 2025Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆52Oct 21, 2022Updated 3 years ago
- The implementation of Modof for Molecule Optimization☆33Sep 21, 2023Updated 2 years ago
- Molecule Generation and Translation Framework. This is a joint PyTorch implementation of three papers in VAE-based molecule generation an…☆22Jun 8, 2022Updated 4 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆988Jul 8, 2024Updated 2 years ago
- ☆38Jan 8, 2021Updated 5 years ago
- ☆42Jun 3, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Official implementation of NeurIPS'23 paper "Sample-efficient Multi-objective Molecular Optimization with GFlowNets"☆20Dec 24, 2023Updated 2 years ago
- Mol-Opt: a toolbox for molecular design☆23Apr 15, 2024Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- ☆13Jul 13, 2019Updated 7 years ago
- A Transformer Based VAE Architecture for De Novo Molecular Design☆104Feb 11, 2022Updated 4 years ago
- Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space☆120Jul 9, 2021Updated 5 years ago
- ☆17Mar 23, 2021Updated 5 years ago