Welcome to FineTuneMLP_SA_Design
!
It provides data generation,training and evaluation code/data for ration design of single atom catalyst. This projects uses GemNet-OC20 + OC22 pretrained model delveloped in Open Catalyst Project
Rational Design of SA Workflow: We explore the promise of fine-tuning strategies that leverage small data to improve global optimization. We provide two successful fine-tuning approaches for Pt/CeO2, which can serve as benchmarks for the research community.
- This codebase was mostly built based on Open Catalyst Project
Please Tuned on for the upcoming publications:
@article{ft_sa_screening,
author = {Seokhyun Choung†, Wongyu Park† and Jeong Woo Han*},
title = {Rapid mapping of Stable and Active Single Atom Active Site Motifs Accelerated by MLP based Automated Workflow},
journal = {?},
year = {2024},
doi = {?},
}