BLOX 2:
Project description
BLOX2
BLOX2 is an improved version of BLOX1. The original implementations are available at https://github.com/tsudalab/BLOX.
Installation
- Clone the repository
- Install uv: https://docs.astral.sh/uv/getting-started/installation/
- Restart the shell
- Move to the repository root (e.g., cd BLOX2)
- Run the following commands:
uv venv --python 3.11.11
source .venv/bin/activate
uv pip install numpy==2.4.1 pandas==2.3.3 matplotlib==3.10.8 scikit-learn==1.7.2 lightgbm==4.6.0 ipykernel==7.1.0
Usage
For a quick start, see example_usage.ipynb.
-
Terayama, K. and Sumita, M. and Tamura, R. and Payne, D. T. and Chahal, M. K. and Ishihara, S. and Tsuda, K. (2020). Pushing property limits in materials discovery via boundless objective-free exploration. Chemical Science https://doi.org/10.1039/D0SC00982B ↩
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