This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
☆133Aug 13, 2024Updated last year
Alternatives and similar repositories for stoned-selfies
Users that are interested in stoned-selfies are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆89Jul 27, 2022Updated 3 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆838May 17, 2025Updated 11 months ago
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆81May 11, 2025Updated 11 months ago
- Explainer for black box models that predict molecule properties☆349Apr 1, 2026Updated 2 weeks 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.
- ☆28Mar 16, 2023Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- ☆15Aug 13, 2021Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆77Jul 12, 2023Updated 2 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- Deep Molecular Dreaming☆26May 25, 2024Updated last year
- 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.
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Refined and extended version of ChemTS☆121Apr 5, 2026Updated 2 weeks ago
- Molecular Generation by Fast Assembly of SMILES Fragments☆57Oct 31, 2024Updated last year
- Benchmarks for generative chemistry☆513Feb 11, 2024Updated 2 years ago
- Molecular Processing Made Easy.☆533Jun 10, 2024Updated last year
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆131Mar 16, 2023Updated 3 years ago
- ☆22Sep 24, 2022Updated 3 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Mar 16, 2023Updated 3 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.
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆95Aug 25, 2021Updated 4 years ago
- ☆177Apr 22, 2022Updated 3 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Jun 22, 2021Updated 4 years ago
- Molecular bloom filter tool☆129Mar 23, 2026Updated 3 weeks ago
- CReM: chemically reasonable mutations framework☆266Mar 17, 2026Updated last month
- Scoring of shape and ESP similarity with RDKit☆234Aug 19, 2025Updated 8 months ago
- Graph-based genetic algorithm☆95Jun 15, 2021Updated 4 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.
- ☆25Mar 11, 2022Updated 4 years ago
- A tool for retrosynthetic planning☆817Updated this week
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space☆119Jul 9, 2021Updated 4 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- ☆420Apr 18, 2022Updated 4 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago