What Are the Key Questions in Algorithm Development for Catalysis?
Several critical questions drive the development of algorithms in catalysis: 1. How to model catalytic reactions accurately?: Developing algorithms that can accurately simulate the complexities of catalytic reactions is a significant challenge. 2. How to handle large datasets?: Catalysis research often involves extensive experimental data. Efficient algorithms are needed to process and analyze these large datasets. 3. How to integrate machine learning?: Machine learning algorithms are increasingly used in catalysis. The integration of these algorithms with traditional computational methods is a burgeoning area of research. 4. How to ensure transferability?: Algorithms developed for specific catalysts or reactions may not be universally applicable. Ensuring the transferability of these algorithms across different systems is crucial.
