☆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 2 years ago
- ParetoDrug☆10Sep 3, 2024Updated last year
- generative model for drug discovery☆64Oct 25, 2025Updated 5 months ago
- An implementation combining FermiNet with effective core potential (ecp). For paper, see https://arxiv.org/abs/2108.11661.☆16Sep 13, 2023Updated 2 years 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.
- ☆39Jun 24, 2024Updated last year
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- ☆11Jun 16, 2024Updated last year
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')☆29Jul 17, 2023Updated 2 years ago
- ☆232May 23, 2024Updated last year
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆31May 29, 2021Updated 4 years ago
- ☆77Sep 19, 2022Updated 3 years ago
- semi-supervised learning for molecular property prediction☆51Aug 17, 2021Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆433Jun 28, 2022Updated 3 years ago
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated last year
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- source code for deppHop☆35Aug 19, 2022Updated 3 years ago
- ☆169Jul 15, 2023Updated 2 years ago
- ☆30Aug 24, 2023Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆95Aug 25, 2021Updated 4 years ago
- ☆19Sep 29, 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
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆50Oct 21, 2022Updated 3 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- The implementation of Modof for Molecule Optimization☆33Sep 21, 2023Updated 2 years ago
- ☆23Jul 3, 2025Updated 9 months ago
- Molecule Generation and Translation Framework. This is a joint PyTorch implementation of three papers in VAE-based molecule generation an…☆22Jun 8, 2022Updated 3 years ago
- Activity-Cliff Awareness Enables Robust Graph Learning for Molecular Property Prediction☆48Nov 30, 2025Updated 4 months ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Mol-Opt: a toolbox for molecular design☆24Apr 15, 2024Updated 2 years 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.
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆964Jul 8, 2024Updated last year
- ☆42Jun 3, 2025Updated 10 months ago
- ☆37Jan 8, 2021Updated 5 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Mar 16, 2023Updated 3 years ago
- Official implementation of NeurIPS'23 paper "Sample-efficient Multi-objective Molecular Optimization with GFlowNets"☆20Dec 24, 2023Updated 2 years ago
- A Transformer Based VAE Architecture for De Novo Molecular Design☆105Feb 11, 2022Updated 4 years ago
- Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space☆119Jul 9, 2021Updated 4 years ago