Inverse Design of Organic Photocatalysts for Energy Transfer Catalysis

This repository contains the code for the inverse design of organic photocatalysts for energy transfer catalysis as described in this paper.

Installation

For installation run

git clone --recurse-submodules https://github.com/le-schlo/InvEnT.git

conda install -c conda-forge xtb==6.7.1
cd REINVENT4/
pip install -r requirements-linux-64.lock
pip install --no-deps .

The installation on a standard Linux machine takes approx. 2-3 minutes.
The code is tested with python 3.10.

Optional dependencies:

• stda and xtb4stda
  Tested with stda v1.6.1 and xtb4stda v1.0 Statically linked binaries can be downloaded from https://github.com/grimme-lab/xtb4stda/releases/tag/v1.0

• Multiwfn
  Tested with Multiwfn v3.7 on Linux without GUI which can be downloaded from this source

Run generative model

To run the model execute

reinvent -l logging.log config.toml

An example config file with all run parameters can be found in examples/config.toml. A detailed description of all relevant parameters can be found in examples/README.md. The results will be saved to a csv file as specified in the config file under summary_csv_prefix.

Data

The data/ directory contains datasets for validating the triplet energy prediction, absorption wavelength prediction, and the ISC quantum yield. Moreover, the output of the generative models can be found in data/generated_molecules/.

Citation

@article{doi:10.1021/jacs.5c20087,
 author = {Schlosser, Leon and Rendel, Nils H. and Gemen, Julius and Glorius, Frank and Jorner, Kjell},
 journal = {Journal of the American Chemical Society},
 year = {2026},
 title = {Inverse Molecular Design for the Discovery of Organic Energy Transfer Photocatalysts: Bridging Global and Local Chemical Space Exploration},
 pages = {6451-6461},
 volume = {148},
 number = {6},
 doi = {10.1021/jacs.5c20087},
 URL = {https://doi.org/10.1021/jacs.5c20087},
 eprint = {https://doi.org/10.1021/jacs.5c20087}
}