The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods ...

Machine learning techniques have emerged as a useful tool for identifying complex patterns and correlations in large datasets, such as associating catalyst performance to its physicochemical ...

Machine learning is a subfield of artificial intelligence, which explores how to computationally simulate (or surpass) humanlike intelligence. While some AI techniques (such as expert systems) use ...