Science Score: 67.0%
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✓CITATION.cff file
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✓codemeta.json file
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✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 4 DOI reference(s) in README -
✓Academic publication links
Links to: arxiv.org, zenodo.org -
○Academic email domains
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○Scientific vocabulary similarity
Low similarity (14.8%) to scientific vocabulary
Repository
Basic Info
- Host: GitHub
- Owner: schwallergroup
- License: mit
- Language: Python
- Default Branch: main
- Size: 10.3 MB
Statistics
- Stars: 37
- Watchers: 0
- Forks: 2
- Open Issues: 2
- Releases: 0
Metadata Files
README.md
Chemical Reasoning in LLMs for Synthesis Planning and Mechanism Elucidation
Overview
This repository contains the implementation of a novel framework that leverages LLMs as chemical reasoning engines to guide traditional search algorithms in chemistry. Our approach demonstrates how LLMs can be effectively used for:
- Strategy-aware Retrosynthetic Planning: Enable chemists to specify desired synthetic strategies in natural language and find routes that satisfy these constraints.
- Mechanism Elucidation: Guide the search for plausible reaction mechanisms by combining chemical principles with systematic exploration.
Key Features
- 🧪 Natural language specification of synthetic strategies
- 🔍 LLM-guided search through chemical space
- 📊 Benchmark datasets for both synthesis planning and mechanism elucidation
- 🤖 Support for multiple LLM providers (Claude, GPT-4, DeepSeek)
Installation
```bash
Install from PyPI (TBD)
pip install steer
Install from source
pip install git+https://github.com/schwallergroup/steer.git ```
Quick Start
Steerable Synthesis Planning
```bash
Run the complete synthesis benchmark
steer synth --model=claude-3-5-sonnet bench
Run a single task
steer synth --model=claude-3-5-sonnet bench --task=ea8df340d54596eda93e23f04dff3a9b ```
Mechanism Finding
```bash
Run mechanism elucidation benchmark
steer mech --model=claude-3-5-sonnet bench ```
Benchmarks
The repository includes two main benchmarks:
Synthesis Planning Benchmark
- Multiple target molecules of varying complexity
- Strategic constraints specified in natural language
- Evaluation metrics for route-to-prompt alignment
Mechanism Elucidation Benchmark
- 12 diverse organic reactions
- Ground truth mechanisms with elementary steps
- Performance metrics for mechanism prediction
Citation
If you use this work in your research, please cite:
bibtex
@misc{bran2025chemicalreasoningllmsunlocks,
title={Chemical reasoning in LLMs unlocks steerable synthesis planning and reaction mechanism elucidation},
author={Andres M Bran and Theo A Neukomm and Daniel P Armstrong and Zlatko Jončev and Philippe Schwaller},
year={2025},
eprint={2503.08537},
archivePrefix={arXiv},
primaryClass={cs.AI},
url={https://arxiv.org/abs/2503.08537},
}
Development
Click to expand development instructions
### Setup Development Environment ```bash git clone https://github.com/schwallergroup/steer.git cd steer pip install -e . ``` ### Running Tests ```bash pip install tox tox ```License
Contributors
- Andres M Bran
- Théo A. Neukomm
- Daniel Armstrong
- Zlatko Jončev
- Philippe Schwaller
Contact
For questions and feedback: - 📧 Email: andres.marulandabran@epfl.ch, philippe.schwaller@epfl.ch - 🌐 Schwaller Group Website
Owner
- Name: schwallergroup
- Login: schwallergroup
- Kind: organization
- Repositories: 1
- Profile: https://github.com/schwallergroup
Citation (CITATION.cff)
cff-version: 1.0.2 message: "If you use this software, please cite it as below." title: "steer" authors: - name: "Andres M Bran" version: 0.0.1 doi: url: "https://github.com/schwallergroup/steer"
GitHub Events
Total
- Create event: 5
- Issues event: 4
- Watch event: 36
- Delete event: 1
- Issue comment event: 4
- Member event: 2
- Public event: 1
- Push event: 28
- Pull request review comment event: 1
- Pull request review event: 1
- Pull request event: 18
- Fork event: 2
Last Year
- Create event: 5
- Issues event: 4
- Watch event: 36
- Delete event: 1
- Issue comment event: 4
- Member event: 2
- Public event: 1
- Push event: 28
- Pull request review comment event: 1
- Pull request review event: 1
- Pull request event: 18
- Fork event: 2
Dependencies
- actions/checkout v2 composite
- actions/setup-python v2 composite
- codecov/codecov-action v1 composite