“Exploring the Role of Artificial Intelligence in Modern Chemistry Research and Development”
AI Revolutionizing Chemistry
Artificial intelligence (AI) has become a pivotal tool in the field of chemistry, particularly in analytical chemistry and biochemistry for life sciences. The integration of machine learning algorithms and artificial neural networks (ANNs) has enabled chemists to process large datasets and gain new insights. This article delves into the role AI plays in chemistry today and how it is shaping the future of the field.
The Rise of AI in Chemistry
AI systems are designed to make predictions based on data models. They are trained on datasets with known values, allowing them to compare predictions with reality and refine the data models. AI is especially useful in handling large amounts of data or data with complex input and output relationships, which are challenging to model with traditional manual procedures. As AI has advanced, new modeling applications have emerged.
Chemists’ Use of AI
Chemists use AI to predict the solubility of new compounds, reduce the effort required to design and perform experiments, automate laboratories, predict new drugs’ bioactivity, optimize conditions for chemical reactions, and suggest ways to synthesize complex target substances. The use of AI in chemistry is growing due to the rapid expansion of computer processing capacity, the development of open-source machine learning frameworks and AI algorithms, and the increasing data literacy among chemists.
AI Applications in Chemistry
AI applications in chemistry are expanding, driven by large public data challenges like the ImageNet competition and Merck Molecular Activity Challenge. Open-source frameworks like TensorFlow and PyTorch have also contributed to the growth of AI in chemistry. The number of articles published detailing the chemistry applications of AI has increased significantly, with over half of the documents in this area published in the last four years.
Chemistry Areas Relying on AI
AI technology has benefited all branches of science, but some areas of chemistry have become more intertwined with AI than others. Analytical chemistry uses AI more often than any other area of chemistry, as evidenced by the number of journal publications and patent documents published. Environmental chemistry and industrial chemistry or chemical engineering also heavily rely on AI. Biochemistry is strongly represented in terms of patent applications around chemistry and AI, likely due to the strong financial incentive to develop and patent technologies in medical industries.
Noteworthy Chemistry Research Using AI
Recent literature reviews have highlighted the most influential journal publications using AI for chemistry. These articles have demonstrated novelty in their fields and used a mixture of AI techniques, including machine learning, ANNs, density functional theory, and random forest classification. The life sciences-related chemistry articles often used AI to understand high throughput drug screening, analyze nucleic acid sequences, and predict protein structures.
The Future of AI in Chemistry
As AI becomes more powerful, it also becomes more user-friendly. Developers can wrap up AI tasks based on complex data science in user-friendly packaging, making the mathematical workings of the algorithm more intuitive for people to navigate. This accessibility will continue to drive the integration of AI in chemistry, leading to more innovative solutions and breakthroughs in the field.
References and Further Reading
Baum, Z. et al (2021). Artificial Intelligence in Chemistry: Current Trends and Future Directions. Journal of Chemical Information and Modeling. doi.org/10.1021/acs.jcim.1c00619.
Pilkington, B., (2022). Can Machine Learning Reduce AFM Uncertainty? [Online] AZO Materials. Available at: https://www.azom.com/article.aspx?ArticleID=21867
—. (2022). How Quickly Can AI Process Data? [Online] AZO Robotics. Available at: https://www.azorobotics.com/Article.aspx?ArticleID=510
—. (2022). Why Do We Need Lab Automation? [Online] AZO Robotics. Available at: https://www.azorobotics.com/Article.aspx?ArticleID=542