Heterogeneous catalysis underpins a wide variety of industrial processes including energy
conversion, chemical manufacturing and environmental remediation. Significant advances …

High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional
mechanical properties and the vast compositional space for new HEAs. However …

We provide an introduction to Gaussian process regression (GPR) machine-learning
methods in computational materials science and chemistry. The focus of the present review …

Neural networks (NNs) are currently changing the computational paradigm on how to
combine data with mathematical laws in physics and engineering in a profound way …

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural
sciences. Today, AI has started to advance natural sciences by improving, accelerating, and …

Chemical reaction networks form the heart of microkinetic models, which are one of the key
tools available for gaining detailed mechanistic insight into heterogeneous catalytic …

Catalyst discovery and optimization is key to solving many societal and energy challenges
including solar fuel synthesis, long-term energy storage, and renewable fertilizer production …

Deep learning has become a powerful and frequently employed tool for the prediction of
molecular properties, thus creating a need for open-source and versatile software solutions …

While neural networks achieve state-of-the-art performance for many molecular modeling
and structure–property prediction tasks, these models can struggle with generalization to out …

Learning multimodal representations involves integrating information from multiple
heterogeneous sources of data. It is a challenging yet crucial area with numerous real-world …