CatEmb

Official implementation of "Stereoelectronic-aware catalyst embeddings from 2D graphs via 2D-3D multi-view alignment". The corresponding paper is under review. Preprint version is available at ChemRxiv.

CatEmb​ is a novel, stereoelectronic-aware molecular descriptor that generates compact, fixed-length embeddings directly from 2D molecular graphs (e.g. SMILES). It bridges the gap between readily accessible 2D structural inputs and the decisive 3D stereoelectronic properties essential for data-driven catalyst discovery.

✨ Features

• From 2D to 3D Properties: Generates molecular embeddings that implicitly capture 3D geometric and energetic information using only 2D graphs as input (for user, it is just SMILES).
• End-to-End Automation: Eliminates the need for manual feature engineering, conformational searches, or expensive quantum-chemical calculations during inference.
• Chemically Intuitive: The learned embedding space provides a chemically meaningful similarity metric, effectively differentiating ligand classes based on subtle stereoelectronic variations.
• Ready for Prediction: Functions as a powerful molecular feature to enhance Quantitative Structure-Performance Relationship (QSPR) models for predicting catalytic outcomes.
• Accelerates Discovery: Enables efficient, similarity-based catalyst recommendation strategies for high-throughput experimentation and virtual screening.

Installation

1. Clone the repository

git clone https://github.com/licheng-xu-echo/CatEmb.git
cd CatEmb

2. Download pretrained model weights Download the trained CatEmb model weights (model_path.tar.gz) and extract the archive. Place the extracted folder (model_path/) into the project's catemb directory.

CatEmb/
├── catemb/
│   ├── model_path/
│   │   └── dim32LN/          # Contains the trained model checkpoints
│   ├── __init__.py
│   ├── data.py
│   └── ... (other source files)
├── requirements.txt
├── setup.py
└── ...

3. Set up the environment and install

We recommend using conda to manage the environment.

# Create and activate a new conda environment
conda create -n catemb python=3.12
conda activate catemb

# Install dependencies from requirements.txt
pip install -r requirements.txt -f https://data.pyg.org/whl/torch-2.6.0+cu124.html --extra-index-url https://download.pytorch.org/whl/cu124

# Install the catemb package in development mode
pip install -e .

Basic usage

from catemb import CatEmb
catemb_calc = CatEmb(device='cpu')
cat_smi_lst = ['CN(C)c1ccc(P(C2CCCCC2)C2CCCCC2)cc1',
               'COc1ccc(OC)c(P(C2CCCCC2)C2CCCCC2)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C']
desc = catemb_calc.gen_desc(cat_smi_lst)

Dataset download

The CatCompDB​ dataset used in this project is available for download via Figshare. Place the extracted folder (dataset/) and put it in the CatEmb folder.

CatEmb/
├── catemb/
├── dataset/
│   │   ├── processed/
│   │   └── rxn_data/
│   └── ...
├── requirements.txt
├── setup.py
└── ...

It consists of three key files, representing different stages of the dataset construction pipeline:

1. original_smiles.npy: The initial curated dataset containing 12,797​ molecules.
2. lig_cat_dataset_new.npy: The expanded dataset (66,664​ molecules) after algorithmically generating ligand-metal complexes.
3. catcompdb.npy: The final, refined dataset (62,755​ entries) containing structures optimized with xTB and filtered for convergence. Additionally, there are some reaction dataset for benchmark.

Train model

If you want to train your own model, you can use the following command:

python train.py --batch_size 4 --epoch 100 --tag test

More arguments and their instructions can be found in the train.py file.

Notebooks

This repository includes several Jupyter notebooks that demonstrate key functionalities and analyses:

• build_dataset.ipynb: Walks through the process of building the CatCompDB dataset from raw data.
• ligand_analysis.ipynb: Shows how to use CatEmb descriptors with t-SNE for visualizing and analyzing ligand clustering in chemical space.
• qspr_*_catemb.ipynb: Demonstrates how incorporating CatEmb descriptors as features for catalysts/ligands can improve the accuracy of quantitative structure-performance relationship (QSPR) models.
• ligand_recommend.ipynb: Implements a catalyst recommendation strategy based on CatEmb similarity (random and model-based methods are also included), useful for prioritizing experiments in high-throughput screening.

Citation

Li-Cheng Xu, Fenglei Cao, Yuan Qi. Stereoelectronic-aware catalyst embeddings from 2D graphs via 2D-3D multi-view alignment. ChemRxiv 2026 DOI: 10.26434/chemrxiv.15000279/v1

@article{xu_2026_catemb,
    author = {Li-Cheng Xu  and Fenglei Cao  and Yuan Qi },
    title = {Stereoelectronic-aware catalyst embeddings from 2D graphs via 2D-3D multi-view alignment},
    journal = {ChemRxiv},
    volume = {2026},
    number = {0222},
    pages = {},
    year = {2026},
    doi = {10.26434/chemrxiv.15000279/v1},
    URL = {https://chemrxiv.org/doi/abs/10.26434/chemrxiv.15000279/v1},
    eprint = {https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15000279/v1}
}