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Installation

ChemLactica requires Python 3.11 and conda for managing dependencies. Follow these steps to set up your environment.

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Prerequisites

Before installing ChemLactica, ensure you have:
  • Python 3.11
  • conda (Anaconda or Miniconda)
  • CUDA 11.8 (for GPU acceleration)
While ChemLactica can run on CPU, GPU acceleration is strongly recommended for molecular optimization tasks.

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Quick installation

1

Clone the repository

Clone the ChemLactica repository from GitHub:
2

Create conda environment

Create a new conda environment with Python 3.11 using the provided environment file:
This will install all required dependencies including:
  • PyTorch 2.1.2 with CUDA 11.8 support
  • Transformers 4.39.0
  • RDKit 2023.9.5 for molecular manipulation
  • Flash Attention 2.5.6 for efficient inference
  • TRL 0.8.6 for fine-tuning
  • And many other dependencies
3

Activate the environment

Activate the newly created conda environment:

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Key dependencies

The installation includes these important packages:

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Core ML frameworks

  • PyTorch 2.1.2: Deep learning framework with CUDA 11.8 support
  • Transformers 4.39.0: Hugging Face library for loading pre-trained models
  • Accelerate 0.28.0: Distributed training and inference
  • TRL 0.8.6: Transformer Reinforcement Learning for fine-tuning

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Chemistry libraries

  • RDKit 2023.9.5: Comprehensive cheminformatics toolkit
  • ChemLactica 0.0.1: Core ChemLactica package (installed via pip)

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Performance optimization

  • Flash Attention 2.5.6: Efficient attention mechanism implementation
  • BitsAndBytes 0.43.0: 8-bit optimizer for memory-efficient training
  • Einops 0.7.0: Tensor operations library

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Data and utilities

  • Datasets 2.18.0: Hugging Face datasets library
  • Pandas 2.2.1: Data manipulation
  • NumPy 1.26.4: Numerical computing
  • Scikit-learn 1.4.1: Machine learning utilities

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Verify installation

After installation, verify that everything is set up correctly:

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Check CUDA availability

To verify GPU support:
If CUDA is not available, the models will run on CPU, which will be significantly slower for molecular optimization tasks.

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Download pre-trained models

ChemLactica models are hosted on Hugging Face and will be automatically downloaded when you first use them. You can also download them manually:

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Troubleshooting

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CUDA version mismatch

If you encounter CUDA version issues, ensure your NVIDIA drivers are compatible with CUDA 11.8:

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Memory issues

For the larger models (1.3B and 2B parameters), ensure you have sufficient GPU memory:
  • Chemlactica-125M: ~1GB GPU memory
  • Chemlactica-1.3B: ~5GB GPU memory
  • Chemma-2B: ~8GB GPU memory
Consider using lower precision (bfloat16 or float16) to reduce memory usage:

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Next steps

Now that you have ChemLactica installed, proceed to the Quick start guide to generate your first molecules!