Catalysis distillation neural network for the few shot open catalyst
  challenge
Bowen Deng
The integration of artificial intelligence and science has resulted in
substantial progress in computational chemistry methods for the design and
discovery of novel catalysts. Nonetheless, the challenges of electrocatalytic
reactions and developing a large-scale language model in catalysis persist, and
the recent success of ChatGPT's (Chat Generative Pre-trained Transformer)
few-shot methods surpassing BERT (Bidirectional Encoder Representation from
Transformers) underscores the importance of addressing limited data, expensive
computations, time constraints and structure-activity relationship in research.
Hence, the development of few-shot techniques for catalysis is critical and
essential, regardless of present and future requirements. This paper introduces
the Few-Shot Open Catalyst Challenge 2023, a competition aimed at advancing the
application of machine learning technology for predicting catalytic reactions
on catalytic surfaces, with a specific focus on dual-atom catalysts in hydrogen
peroxide electrocatalysis. To address the challenge of limited data in
catalysis, we propose a machine learning approach based on MLP-Like and a
framework called Catalysis Distillation Graph Neural Network (CDGNN). Our
results demonstrate that CDGNN effectively learns embeddings from catalytic
structures, enabling the capture of structure-adsorption relationships. This
accomplishment has resulted in the utmost advanced and efficient determination
of the reaction pathway for hydrogen peroxide, surpassing the current graph
neural network approach by 16.1%.. Consequently, CDGNN presents a promising
approach for few-shot learning in catalysis.