This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
☆135Aug 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"☆90Jul 27, 2022Updated 4 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆857May 17, 2025Updated last year
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆84May 11, 2025Updated last year
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 3 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆29Mar 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
- ☆79Jul 12, 2023Updated 3 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 4 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- Deep Molecular Dreaming☆26May 25, 2024Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Refined and extended version of ChemTS☆123Jun 6, 2026Updated last month
- A Python package for calculating molecular features☆234Jul 3, 2026Updated 3 weeks ago
- Molecular Generation by Fast Assembly of SMILES Fragments☆57Oct 31, 2024Updated last year
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆28Feb 24, 2026Updated 5 months ago
- Benchmarks for generative chemistry☆527Feb 11, 2024Updated 2 years ago
- Molecular Processing Made Easy.☆542May 20, 2026Updated 2 months ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆135Mar 16, 2023Updated 3 years ago
- ☆16Jan 2, 2024Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 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☆153Mar 16, 2023Updated 3 years ago
- ☆179Apr 22, 2022Updated 4 years ago
- Scoring of shape and ESP similarity with RDKit☆236Aug 19, 2025Updated 11 months ago
- Molecular bloom filter tool☆131Mar 23, 2026Updated 4 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Jun 22, 2021Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆99Aug 25, 2021Updated 4 years ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆19Jan 11, 2022Updated 4 years ago
- Graph-based genetic algorithm☆95Jun 15, 2021Updated 5 years ago
- ☆14Jul 5, 2022Updated 4 years ago
- Graph neural networks for molecular design.☆381Mar 11, 2023Updated 3 years ago
- A tool for retrosynthetic planning☆874Apr 13, 2026Updated 3 months ago
- CReM: chemically reasonable mutations framework☆279Jul 9, 2026Updated 2 weeks ago