As the world grapples with the challenges of energy transition
and industrial decarbonization, the development of carbon capture
technologies presents a promising solution. The Scalable Modeling,
Artificial Intelligence (AI), and Rapid Theoretical calculations,
referred as SMART here, is an interdisciplinary approach that combines
high-throughput calculation and data-driven modeling with expertise
from chemical, materials, environmental, computer and data science
and engineering, leading to the development of advanced capabilities
in simulating and optimizing carbon capture processes. This perspective
discusses the state-of-the-art material discovery research enabled
by high-throughput calculation and data-driven modeling. Further,
we propose a framework for material discovery, and illustrate the
synergies among deep learning models, pretrained models, and comprehensive
data sets, emerging as a robust framework for data-driven design and
development in carbon capture. In essence, the adoption of the SMART
approach promises a revolutionary impact on efforts in energy transition
and industrial decarbonization.