Molecular Boltzmann Diffusion model tutorial

moldiv is a tutorial for score base generative model for molecular Boltzmann distribution at finite temperature.

Part of implementation is based on distributional_graphormer.

Installation

1. Install uv

$ uv --version
uv 0.4.16

2. Install dependencies.

• CUDA

$ nvcc --version
nvcc: NVIDIA (R) Cuda compiler driver
Copyright (c) 2005-2023 NVIDIA Corporation
Built on Mon_Apr__3_17:16:06_PDT_2023
Cuda compilation tools, release 12.1, V12.1.105
Build cuda_12.1.r12.1/compiler.32688072_0

• Python environment

$ uv sync

3. Let's start!

$ source .venv/bin/activate

or

$ uv run python xxx.py

4. Install Jupyter Kernel (Optional)

$ uv run ipython kernel install --user --name=moldiv-uv-env

Tutorial

See examples directory

References

• Distributional Graphormer