VALENTINE P. ANANIKOV
Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow

Abstract

The current discussion surrounding the role of artificial intelligence (AI) in chemistry often centers on the provocative question of whether AI will supplant chemists in the laboratory. Such debates, while stimulating, tend to overshadow a more pressing and realistic consideration. At present, there is little evidence to suggest that AI will replace experimental chemists in research laboratories in the foreseeable future. However, a critical aspect frequently overlooked in these discussions is the competitive advantage that AI confers. Chemists who adeptly integrate AI into their research methodologies are likely to surpass their peers who do not adopt these advanced tools. This shift in research dynamics underscores the importance of embracing AI not as a replacement but as a powerful ally in the evolving landscape of chemical research. This article was written to demystify the capabilities and limitations of AI in modern chemical research, and to provide a balanced perspective on how AI tools can be effectively integrated without wasting the essential human element in scientific discovery.

AI is one of the most rapidly developing technologies invented by humans, with a significant impact on science and technology. Chemical science has also been strongly influenced, witnessing unprecedented acceleration in various research fields (1, 2, 3, 4). The connection with robotics and automation is considered a prelude to an artificial intelligence laboratory and the autonomous synthesis of organic molecules (5, 6, 7). Structure elucidation is a long-term goal (8), where important steps, for example, include analyzing and interpreting microscopy (9) and spectroscopy data (10) with machine learning in real-time experimentation and proceeding to a 4D description of chemical phenomena (11).

However, it should be noted that AI is still far from being able to replace humans in laboratories. Synthetic chemists undergo extensive education and training to become “all in one” professionals. This training covers designing experiments, running optimizations, synthesis and separations, spectroscopy and analysis, purification and the effects of trace impurities, batch-to-batch variations of chemicals, and serendipity discovery, among many other areas. Most imp ...