aiagents4pharma-ansh 0.0.0
AI Agents for drug discovery, drug development, and other pharmaceutical R&D.
Requires Python: >=3.12

<img src="docs/assets/VPE.png" alt="Virtual Patient Engine Logo" width="150"/>

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## Introduction

Welcome to **AIAgents4Pharma** – an open-source project by [Team VPE](https://bmedx.com/research-teams/artificial-intelligence/team-vpe/) that brings together AI-driven tools to help researchers and pharma interact seamlessly with complex biological data.

Our toolkit currently consists of the following agents:

- **Talk2BioModels** _(v1 released; v2 in progress)_: Engage directly with mathematical models in systems biology.
- **Talk2KnowledgeGraphs** _(v1 in progress)_: Access and explore complex biological knowledge graphs for insightful data connections.
- **Talk2Scholars** _(v1 in progress)_: Get recommendations for articles related to your choice. Download, query, and write/retrieve them to your reference manager (currently supporting Zotero).
- **Talk2Cells** _(v1 in progress)_: Query and analyze sequencing data with ease.
- **Talk2AIAgents4Pharma** _(v1 in progress)_: Converse with all the agents above (currently supports T2B and T2KG)

![AIAgents4Pharma](docs/assets/AIAgents4Pharma.png)

## News

- T2B and T2KG accepted at the MLGenX workshop during ICLR #2025 in Singapore. [Read More](https://openreview.net/forum?id=av4QhBNeZo)

<div align="center">
<strong>Watch the presentation:</strong><br><br>
<a href="https://www.youtube.com/watch?v=3cU_OxY4HiE">
<img src="https://img.youtube.com/vi/3cU_OxY4HiE/0.jpg" alt="Watch the presentation" width="480">
</a>
</div>

## Getting Started

### Installation

#### Option 1: Docker (stable-release)

_We now have all the agents available on Docker Hub._

Choose your agent below for detailed Docker instructions:

- [Talk2AIAgents4Pharma](aiagents4pharma/talk2aiagents4pharma/install.md)
- [Talk2KnowledgeGraphs](aiagents4pharma/talk2knowledgegraphs/install.md)
- [Talk2BioModels](aiagents4pharma/talk2biomodels/install.md)
- [Talk2Scholars](aiagents4pharma/talk2scholars/install.md)

#### Option 2: git (for developers and contributors)

![Python Version from PEP 621 TOML](https://img.shields.io/python/required-version-toml?tomlFilePath=https%3A%2F%2Fraw.githubusercontent.com%2FVirtualPatientEngine%2FAIAgents4Pharma%2Frefs%2Fheads%2Fmain%2Fpyproject.toml)

1. **Clone the repository:**

```sh
git clone https://github.com/VirtualPatientEngine/AIAgents4Pharma && cd AIAgents4Pharma
```

2. **Install dependencies:**

We use `uv` for fast and reliable dependency management. Install uv first following the [official installation guide](https://docs.astral.sh/uv/getting-started/installation/).

> **For developers**: See [docs/developer/README.md](docs/developer/README.md) for detailed setup instructions including system prerequisites.

```sh
uv sync --extra dev --frozen
```

> 💡 **Recommended**: Use `--frozen` flag to ensure exact reproducible builds using the pinned versions from `uv.lock`.

3. **Initialize API Keys**

```env
export OPENAI_API_KEY=....          # Required for all agents
export NVIDIA_API_KEY=....          # Required for all agents
export ZOTERO_API_KEY=....          # Required for T2S
export ZOTERO_USER_ID=....          # Required for T2S
export LANGCHAIN_TRACING_V2=true    # Optional for all agents
export LANGCHAIN_API_KEY=...        # Optional for all agents
```

4. **Launch the app:**

**Option A: Using UV (recommended)**

```sh
uv run streamlit run app/frontend/streamlit_app_<agent>.py
```

**Option B: Traditional approach**

```sh
# Activate virtual environment
source .venv/bin/activate  # Linux/macOS
# or
.venv\Scripts\activate     # Windows

# Then run the app
streamlit run app/frontend/streamlit_app_<agent>.py
```

_Replace `<agent>` with the agent name you are interested to launch:_

- `talk2aiagents4pharma`
- `talk2biomodels`
- `talk2knowledgegraphs`
- `talk2scholars`
- `talk2cells`

If your machine has NVIDIA GPU(s), please install the following this:

- [nvidia-cuda-toolkit](https://developer.nvidia.com/cuda-toolkit)
- [nvidia-container-toolkit](https://docs.nvidia.com/datacenter/cloud-native/container-toolkit/1.17.8/install-guide.html) (required for GPU support with Docker; enables containers to access NVIDIA GPUs for accelerated computing). After installing `nvidia-container-toolkit`, please restart Docker to ensure GPU support is enabled.

To use the **Agents**, you need a free **NVIDIA API key**. Create an account and apply for free credits [here](https://build.nvidia.com/explore/discover).

**Talk2Scholars** and **Talk2KnowledgeGraphs** requires Milvus to be set up as the vector database — install Milvus depending on your setup by following the official instructions for [CPU](https://milvus.io/docs/install_standalone-docker-compose.md) or [GPU](https://milvus.io/docs/install_standalone-docker-compose-gpu.md). You will also need a **Zotero API key**, which you can generate [here](https://www.zotero.org/user/login#applications). _(The Zotero key is only required for Talk2Scholars; all other agents do not need it.)_

> By default, `talk2knowledgegraphs` includes a small subset of the PrimeKG knowledge graph, allowing users to start interacting with it out of the box.
> To switch to a different knowledge graph or use your own, refer to the [deployment guide](https://virtualpatientengine.github.io/AIAgents4Pharma/talk2knowledgegraphs/deployment/).
> Additionally on **Windows**, the `pcst_fast 1.0.10` library requires **Microsoft Visual C++ 14.0 or greater**.
> You can download the **Microsoft C++ Build Tools** [here](https://visualstudio.microsoft.com/visual-cpp-build-tools/).

**LangSmith** support is optional. To enable it, create an API key [here](https://docs.smith.langchain.com/administration/how_to_guides/organization_management/create_account_api_key).

_Please note that this will create a new tracing project in your Langsmith
account with the name `T2X-xxxx`, where `X` can be `AA4P` (Main Agent),
`B` (Biomodels), `S` (Scholars), `KG` (KnowledgeGraphs), or `C` (Cells).
If you skip the previous step, it will default to the name `default`.
`xxxx` will be the 4-digit ID created for the session._

#### Option 3: pip (beta-release)

![Python Version from PEP 621 TOML](https://img.shields.io/python/required-version-toml?tomlFilePath=https%3A%2F%2Fraw.githubusercontent.com%2FVirtualPatientEngine%2FAIAgents4Pharma%2Frefs%2Fheads%2Fmain%2Fpyproject.toml)

```sh
pip install aiagents4pharma
```

Check out the tutorials on each agent for detailed instructions.

## Contributing

We welcome your support to make **AIAgents4Pharma** even better.
All types of contributions are appreciated — whether you're fixing bugs, adding features, improving documentation, or helping with testing, every contribution is valuable.

#### Development Setup

For contributors and developers, we have comprehensive documentation:

- **[Developer Setup Guide](docs/developer/README.md)** - Complete setup instructions with UV, security implementation, and tooling
- **[Testing & Linting Guide](docs/developer/TESTING_LINTING.md)** - How to run tests, coverage, and code quality checks
- **[GitHub Workflows](docs/developer/WORKFLOWS.md)** - Understanding our CI/CD pipeline
- **[Streamlit Security](docs/developer/STREAMLIT_SECURITY.md)** - File upload security implementation

#### How to contribute

1. Star this repository to show your support.
2. Fork the repository.
3. Create a new branch for your work:

```sh
git checkout -b feat/your-feature-name
```

4. Set up your development environment:

```sh
uv sync --extra dev --frozen  # Install development dependencies
uv run pre-commit install    # Set up code quality hooks
```

5. Make your changes and run quality checks:

```sh
uv run ruff check --fix .  # Lint and fix code
uv run ruff format .  # Format code
uv run pre-commit run --all-files  # Run all checks (linting, formatting, security)

# Run submodule-specific checks
uv run pylint --disable=R0801,R0902,W0221,W0122 aiagents4pharma/talk2scholars/
uv run coverage run --include="aiagents4pharma/talk2scholars/*" -m pytest --cache-clear aiagents4pharma/talk2scholars/tests/ && uv run coverage report
```

6. Commit and push your changes:

```sh
git commit -m "feat: add a brief description of your change"
git push origin feat/your-feature-name
```

7. Open a Pull Request.

#### Areas where you can help

- Beta testing for Talk2BioModels and Talk2Scholars.
- Development work related to Python, bioinformatics, or knowledge graphs.

#### Contacts for contributions

- **Talk2Biomodels**: [@lilijap](https://github.com/lilijap), [@gurdeep330](https://github.com/gurdeep330)
- **Talk2Cells**: [@tAndreaniSanofi](https://github.com/tAndreaniSanofi), [@gurdeep330](https://github.com/gurdeep330)
- **Talk2KnowledgeGraphs**: [@awmulyadi](https://github.com/awmulyadi)
- **Talk2Scholars**: [@ansh-info](https://github.com/ansh-info), [@gurdeep330](https://github.com/gurdeep330)

Please refer to our [CONTRIBUTING.md](CONTRIBUTING.md) and [developer documentation](docs/developer/) for detailed contribution guidelines and setup instructions.

## Feedback

If you have questions, bug reports, feature requests, comments, or suggestions, we would love to hear from you.
Please open an `issue` or start a `discussion`