Precision, intelligence, and a new paradigm for chemical research.
Journal:
The Journal of chemical physics
Published Date:
May 7, 2025
Abstract
Chemists have long struggled to precisely regulate and create substances, often relying on trial-and-error methods that are inefficient for complex, high-dimensional research challenges. However, recent advancements in computational and experimental techniques, particularly those with artificial intelligence (AI), are providing new avenues for precision and intelligent chemistry. This perspective highlights the synergistic integration of accurate theoretical simulations, advanced experimental characterization, and AI-driven models, creating a closed-loop system to accelerate chemical discovery and material design. At the core of this framework is an iterative process: precise computational and experimental data lead to advanced intelligent models, which guide the design of optimized reaction parameters or chemical components, and direct robotic platforms that perform reproducible, high-throughput experiments. These experimental data, in turn, provide continuous feedback to refine intelligent models, ultimately enabling precise control of reaction conditions and material properties. To fully realize this vision, we advocate the development of key infrastructures: a multidisciplinary, multimodal, and standardized AI-ready chemical database as a data foundation; a knowledge and logic-enhanced large chemical model for intelligent prediction and design; distributed, full-process robotic laboratories for automated experimentation; and a cloud platform for resource sharing and collaboration. Together, these components constitute a vision for robotic chemist cloud facilities, which will empower researchers with unparalleled capabilities to seamlessly integrate precision and intelligence. This integrated approach promises to accelerate discovery and represents a paradigm shift in chemical research.
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