Precision, intelligence, and a new paradigm for chemical research

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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Institutions

Publication Details

Journal
The Journal of Chemical Physics
Published
2025-05-05
DOI
https://doi.org/10.1063/5.0262187
Citations
2
Primary Topic
Machine Learning in Materials Science
Type
article
Field-Weighted Citation Impact
1.04

Funders

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article

Precision, intelligence, and a new paradigm for chemical research

Shuo Feng, Zhenyu Li, Jun Jiang
2 citations
The Journal of Chemical Physics
Machine Learning in Materials Science
1.04
article

Precision, intelligence, and a new paradigm for chemical research

Shuo Feng, Zhenyu Li, Jun Jiang
article en
2 citations

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.

The Journal of Chemical PhysicsVol. 162(17)
University of Science and Technology of China (CN)
Chinese Academy of Sciences
Industry, innovation and infrastructure
Openalex Percentile: Top 26%
Machine Learning in Materials Science
1.04
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Precision, intelligence, and a new paradigm for chemical research — Shuo Feng, Zhenyu Li, et al. · The Journal of Chemical Physics (2025) | TGRS Research Map | TGRS