A Language Agentic framework for Retrosynthesis planning under Constraints

1. Clone this repository

git clone https://github.com/ninglab/LARC

2. Download the files for MEEA* (unconstrained planner) from this link: https://drive.google.com/file/d/1lXtRKRGETEYz0bTRAsl1LsBYGD20MM9O/view?usp=drive_link, unzip, and copy them into in planners/MEEA so that the following files are present:

planners/MEEA/prepare_data/origin_dict.csv
planners/MEEA/saved_model/policy_model.ckpt
planners/MEEA/saved_model/value_pc.pt
planners/MEEA/saved_model/template_rules.dat

3. Install with pip

pip install -e .
cd planners/MEEA && pip install -e rdchiral && cd ../..
pip install streamlit # optional; only required for the UI

Instead of manually installing, you may opt to use our pre-built container by running

docker pull frazierbaker/larc

In this case, there is no need to follow instructions for the manual installation.

1. Acquire API tokens for huggingface and Claude, respectively. To use Mistral as a base LLM, you will need to request access to the mistralai/Mistral-Nemo-Instruct-2407. To use Claude as a base LLM, you will need a funded Anthropic API account.

2. Launch the User Interface

With Docker:

docker run -p 8501:8501 -d frazierbaker/larc

Without Docker:

cd ./planners/MEEA && streamlit run app.py

3. Navigate to http://localhost:8501/

4. Add your API tokens to the UI, specify your target molecule and constraint in the form, and run LARC.

1. Acquire API tokens for huggingface and Claude, respectively. To use Mistral as a base LLM, you will need to request access to the mistralai/Mistral-Nemo-Instruct-2407. To use Claude as a base LLM, you will need a funded Anthropic API account.

2. Set environment variables:

export ANTHROPIC_API_KEY=HF_...
export HF_TOKEN=sk-ant-...

3. Run meea_constrained.py for LARC with Claude as a Base LLM or meea_constrained_mistral.py for LARC with Mistral as a Base LLM.

Example:

cd planners/MEEA
python3 meea_constrained.py 'Synthesize `{SMILES}` without using any known or suspected carcinogens.'
python3 meea_constrained_mistral.py 'Synthesize `{SMILES}` without using pyrophoric reagents.'

You may run either command with --help to see more information on how to choose hyperparameters. By default, results will be saved to the ./test directory.