🚧 Note: This repository is currently a work in progress. Some features may be incomplete or may produce errors as development is ongoing.

Catalyst Generative Pretrained Transformer

Catalyst Generative Pretrained Transformer (CatGPT) is a heterogeneous catalyst generative model based on Generative Pretrained Transformer 2 (GPT-2) architecture, designed to generate string representations of catalyst structures, including both slab and adsorbate atoms.

This model is described in the paper: Generative Pretrained Transformer for Heterogeneous Catalysts

Table of Contents

• Installation
• Datasets
• Training
• Generation
• Evaluation
• Example Use

Installation

Run the following commands to set up:

conda update conda
conda env create -f env.yml # Creates the environment with all dependencies

Activate the Conda environment with conda activate catgpt.

Datasets

Pretraining Dataset

The training and validation dataset is sourced from the Open Catalyst 2020 (OC20) database in the Fair-chem repository.

To convert the dataset to a dataframe with string representations for CatGPT training, run:

python script/make_dataframe.py --name <DATASET_NAME> --src-path <DATASET_PATH> --dst-path <SAVE_PATH> --data-type lmdb

Arguments

• name: Name for the output dataframe.

• src-path: Path to the source dataset.

• dst-path: Path to save the converted dataframe.

• data-type : Choose either lmdb (OC20 dataset format) or ase (atoms format that can be opened by ASE).

• props : List of properties to include in the dataframe. Multiple properties can be specified by separating them with spaces. Available options:

  • ads : Types of adsorbate.
  • spg : Space group symmetry of the bulk structure of catalyst.
  • miller : Miller indices of surface.
  • comp : Composition of the bulk structure of catalyst.

  Example usage

  --props ads spg miller comp    

• num-workers : Number of processes to use for data conversion.

For training a detection model

Note: Detection model-related options are currently unavailable.

To train a detection model that evaluates catalyst validity, corrupted representations paired with binary labels (valid vs. corrupted) are needed.

Users can generate corrupted data and labels into the dataframe by including the --corrupt_data argument:

python script/make_dataframe.py --name <DATASET_NAME> --src-path <DATASET_PATH> --dst-path <SAVE_PATH> --data-type lmdb --corrupt-data

Fine-tuning Dataset

The 2e-ORR dataset, used as an example for fine-tuning, can be found in data/dataset/2eORR/.

Training

To train a CatGPT model from scratch or to continue training with additional data, run:

python train.py

Users can customize the dataset, tokenizer, hyperparameters, and other settings in config/config.yml.

Training detection model

If users set the architecture parameter as 'BERT' in config.yml, the script will automatically train a detection model using the corrupted data and binary labels generated earlier.

For example:

model_params:
    name: 'oc20-2M-BERT'
    architecture : 'BERT'
    ...

Generation

To generate string representations of catalyst structures, run:

python script/generate.py --name <NAME> --ckpt-path <MODEL_PATH> --save-path <SAVE_PATH>

Required Arguments

• name: Name for the generated structures set.
• ckpt-path: Path to the trained generative model checkpoint.
• save-path: Path to save the generated structures set.

Optional Arguments

• string-type : Type of tokenization strategy to use.
• input-prompt : Initial prompt for generation (e.g., a specific adsorbate).
• n_generation, top_k, top_p, temperature : Generation parameters that control the diversity and creativity of generated structures.

Pre-trained Model

The pretrained checkpoint is temporarily unavailable for download. It can be provided upon request.

Evaluation

To evaluate generated strings and save them in a crystal format, run:

python script/validate.py --cls-path <MODEL_PATH> --gen-path <GENERATED_DATA_PATH> --save-path <SAVE_PATH>

Required Arguments

• cls-path: Path to the trained detection model checkpoint.
• gen-path: Path to the generated structures set.
• save-path: Path to save validated data.

Optional Arguments

• gt-path : Path to ground-truth structure data for comparison.
• string-type : Type of tokenization strategy to use.
• n-samples : Number of structures to validate.
• skip-fail : Option to bypass overlapping atoms in the generated structures.

Pre-trained Model

You can download a pre-trained detection model checkpoint from here