How is machine learning integrated with simulations in catalysis?
Machine learning (ML) is increasingly being integrated with catalysis simulations to enhance their effectiveness:
- Data-Driven Models: ML can develop predictive models based on existing simulation data, reducing the need for costly computations. - Accelerated Discoveries: ML algorithms can rapidly explore vast parameter spaces, identifying promising catalysts faster than traditional methods. - Optimization: ML helps in optimizing reaction conditions and catalyst structures by identifying patterns and correlations in simulation data.
