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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
  1. 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
  1. Let's start!
$ source .venv/bin/activate

or

$ uv run python xxx.py
  1. Install Jupyter Kernel (Optional)
$ uv run ipython kernel install --user --name=moldiv-uv-env

Tutorial

See examples directory

References