Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
☆37Sep 1, 2022Updated 4 years ago
Alternatives and similar repositories for neuralsym
Users that are interested in neuralsym are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆89Mar 12, 2018Updated 8 years ago
- Energy-based modeling of chemical reactions☆34Dec 15, 2022Updated 3 years ago
- Modern Hopfield Network (MHN) for template relevance prediction☆49Sep 4, 2023Updated 3 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆176Jul 9, 2022Updated 4 years ago
- ☆66May 25, 2021Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 4 years ago
- ☆24Aug 24, 2023Updated 3 years ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆62Jun 29, 2023Updated 3 years ago
- ☆28Dec 13, 2023Updated 2 years ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆30May 7, 2026Updated 5 months ago
- Official code of Graph Truncated Attention for Retrosynthesis in AAAI2021☆14Apr 10, 2023Updated 3 years ago
- ☆10Dec 17, 2020Updated 5 years ago
- ☆13May 21, 2023Updated 3 years ago
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆65Mar 7, 2023Updated 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.
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆94Aug 5, 2024Updated 2 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆122Jan 27, 2026Updated 8 months ago
- ☆79May 21, 2024Updated 2 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆142Dec 10, 2022Updated 3 years ago
- Contains results and data from Augmented Transformer article☆38Jul 31, 2020Updated 6 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆141Aug 5, 2022Updated 4 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆191Sep 18, 2023Updated 3 years ago
- ☆68Jan 29, 2020Updated 6 years ago
- Retrosynthetic prediction with Atom Environments☆37May 30, 2023Updated 3 years 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.
- GraphRXN☆32May 22, 2023Updated 3 years ago
- ☆26Jan 17, 2024Updated 2 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 3 years ago
- A novel template-free retrosynthesizer that can generate diverse sets of reactants for a desired product via discrete conditional variati…☆15Aug 7, 2022Updated 4 years ago
- ☆45May 12, 2020Updated 6 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- ☆49Aug 8, 2022Updated 4 years ago
- ☆21Dec 22, 2024Updated last year
- Code for Single-step Retrosynthesis model Retroprime☆40Apr 27, 2021Updated 5 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.
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Aug 20, 2021Updated 5 years ago
- ☆70Nov 7, 2023Updated 2 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago
- ☆15Jun 8, 2022Updated 4 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆102Sep 16, 2026Updated last month
- Package for Retrosynthetic Planning☆212Oct 7, 2026Updated last week
- Text mining of chemical reactions☆114Nov 10, 2024Updated last year