NPGPT: Natural Product-Like Compound Generation with GPT-based Chemical Language Models
☆15Sep 5, 2025Updated last year
Alternatives and similar repositories for npgpt
Users that are interested in npgpt are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecular Reinforcement Learning☆14Mar 29, 2023Updated 3 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated 2 years ago
- ☆32Oct 29, 2023Updated 2 years ago
- A unified tree search framework for molecular generation.☆23Updated this week
- ☆10Nov 17, 2020Updated 5 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.
- Cheminformatic extension for SQLAlchemy☆18Aug 9, 2026Updated 2 months ago
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆68Jun 23, 2026Updated 3 months ago
- ☆43Mar 26, 2025Updated last year
- Junction Tree Variational AutoEncoder Implementation Attempt☆11Jun 21, 2018Updated 8 years ago
- ☆13Jan 25, 2026Updated 8 months ago
- ☆15Apr 4, 2025Updated last year
- Offical repository for the paper "Llamol: a dynamic multi-conditional generative transformer for de novo molecular design" (https://doi.o…☆31Jun 25, 2024Updated 2 years ago
- Transformer in Chemical Language Model sometimes misunderstands chirality☆13Apr 19, 2024Updated 2 years ago
- ☆61May 9, 2025Updated last year
- 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.
- GTM (Generative Topographic Mapping)☆17Jul 15, 2019Updated 7 years ago
- ☆28Jun 29, 2025Updated last year
- ☆20Jul 3, 2024Updated 2 years ago
- ☆17Feb 8, 2024Updated 2 years ago
- ☆11Aug 3, 2023Updated 3 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Jul 6, 2023Updated 3 years ago
- ☆20Feb 27, 2026Updated 7 months ago
- BKChem, a molecular drawing and chemical editor (sketching) software: now ported to Python 3☆205Apr 23, 2026Updated 5 months ago
- Generative AI for designing easily synthesizable small molecule drugs☆235Apr 27, 2026Updated 5 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆18Feb 4, 2025Updated last year
- Predicts small molecule - protein interaction affinities using convolutional representations of distance-dependent interactions with atte…☆19Sep 22, 2025Updated last year
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆97Mar 31, 2026Updated 6 months ago
- structure-based explanation methods☆29Apr 27, 2024Updated 2 years ago
- ☆20Mar 24, 2025Updated last year
- ☆10Jul 13, 2026Updated 2 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆28Oct 15, 2021Updated 4 years ago
- Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty☆28Apr 25, 2026Updated 5 months 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.
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆31Feb 24, 2026Updated 7 months ago
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- benchmarking AI-powered docking methods from the perspective of virtual screening☆36Dec 26, 2024Updated last year
- Structure Generator based on R-Group (SGRG)☆11Sep 28, 2019Updated 7 years ago
- An official implementation of "Directed Chemical Evolution via Navigating Molecular Encoding Space.", which is a foundational model to br…☆44Sep 17, 2026Updated 3 weeks ago
- Official implementation of SketchMol.☆34Feb 14, 2025Updated last year