☆16Sep 30, 2024Updated 2 years ago
Alternatives and similar repositories for reaction-graph-link-prediction
Users that are interested in reaction-graph-link-prediction are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆102Sep 16, 2026Updated 3 weeks ago
- ☆18Jul 29, 2024Updated 2 years ago
- EMNLP 2022 Demo "SynKB: Semantic Search for Chemical Synthesis Procedures"☆17Oct 31, 2022Updated 3 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- 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.
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- ☆12Oct 9, 2025Updated last year
- ☆55Aug 7, 2026Updated 2 months ago
- ☆23Jan 25, 2023Updated 3 years ago
- Finding organic reaction mechanism with reaction and mechanistic templates☆11Feb 8, 2026Updated 8 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 2022Updated 4 years ago
- ☆17Oct 1, 2025Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆31Oct 18, 2024Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Using quantum chemical computation to find important reactions without requiring human intuition.☆21May 9, 2018Updated 8 years ago
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated last year
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- ☆24May 8, 2019Updated 7 years ago
- Mapping properties to molecules in QM7-X☆15Aug 14, 2024Updated 2 years ago
- Public version of the AIDD consortium code base☆11Mar 25, 2025Updated last year
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- Name Reaction Ontology☆49Oct 7, 2026Updated last week
- Molar is a database management to make it easy to store experiment whether computational or not☆12Jul 15, 2022Updated 4 years 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.
- python code for Multi-Coordinate Driving (MCD) method☆17Jul 16, 2024Updated 2 years ago
- Python program for aggregation and reaction☆25Updated this week
- ☆14Oct 10, 2024Updated 2 years ago
- ☆14May 15, 2024Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆81Sep 14, 2026Updated last month
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆29Jul 2, 2024Updated 2 years ago
- Designing new molecules as fast as possible with AI and simulation☆13Feb 12, 2025Updated last year
- [WWW 25] USPTO-LLM: A Large Language Model-Assisted Information-enriched Chemical Reaction Dataset☆20Dec 12, 2024Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆43Sep 16, 2026Updated 3 weeks 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.
- Deterministic classification, naming, and analysis of chemical reactions☆57Aug 10, 2026Updated 2 months ago
- Data and model repository for the ASKCOS application☆16Feb 24, 2022Updated 4 years ago
- ☆23Oct 9, 2025Updated last year
- ☆20Apr 12, 2024Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆135Jan 31, 2025Updated last year
- Fragment-based Molecular Expansion☆28Jan 11, 2024Updated 2 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated last month