Reproducibility of "Diffusion-based Generative AI for Exploring Transition States from 2D Molecular Graphs"

This file is the source data to ensure reproducibility of the paper "Diffusion-based Generative AI for Exploring Transition States from 2D Molecular Graphs". It contains the logs and results of all DFT calculations associated with transition states generated using the model proposed in the paper. It also includes code to reproduce the core findings of the paper, which can be done by running reproduce.sh. To accurately reproduce the results of the paper, use the v1.0.0 virtual environment from "https://github.com/seonghann/tsdiff".