AI for Molecular Design and Synthesis

The intersection of artificial intelligence and chemistry has garnered significant interest as a powerful tool for molecular design and synthesis. Traditional methods often involve trial-and-error approaches, which can be time-consuming and resource-intensive. Recent advances in AI, particularly in deep learning, enable the rapid prediction of molecular structures and properties, facilitating more efficient experimental designs.

This research topic aims to address the challenges faced in molecular design and synthesis by highlighting the potential of AI-driven methodologies. The goal is to foster collaboration among researchers developing AI tools that can predict molecular behavior, optimize synthetic pathways, and streamline the drug discovery process. We will discuss recent advancements, such as generative models and predictive analytics, that demonstrate the ultimate capabilities of AI in transforming traditional chemistry paradigms.

We invite contributions that explore various themes within AI for molecular design and synthesis, including but not limited to machine learning algorithms for molecular property prediction, AI in high-throughput screening, and novel applications in drug design and materials development. Manuscripts can include original research articles, reviews, and case studies that showcase innovative methodologies or applications of AI in chemistry.

Keywords: Artificial Intelligence, Molecular Design, Synthesis, Machine Learning, Drug Discovery

Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.