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5 AI Applications in Chemistry

  • Soumyaa Rawat
  • May 24, 2021
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What is Artificial Intelligence?


Artificial Intelligence, as the term suggests itself, is a concept that empowers computers to gain human intelligence and perform functions according to the algorithms that these machines establish while interpreting data. 


The realm of technology has given rise to AI that is advancing in every way possible. With different methods of AI like Machine Learning and Deep Learning put in place, Artificial Intelligence is making its way into every field and industry. 


Developing an application or a machine based on human intelligence, Artificial Intelligence has made it possible for computers to work like humans and think like humans. One of the most relevant examples of AI is Google Maps. 


How is AI connected to Chemistry


Are you surprised to read the above question? Well, don't be! Artificial Intelligence and Chemistry have a very strong bond! The applications of Artificial Intelligence and Chemistry majorly focuses on drug discovery and development in the healthcare industry. With technology mingling with the field of medicine, discovery in formulating and producing drugs has become far more advanced. 


This process has also been a result of advanced research and development in the pharmaceutical industry due to the technologically advanced machinery and equipment used by scientists. 


Yet the use of Artificial Intelligence in the field of chemistry is not restricted to drug discovery alone. It spans beyond molecules and the building blocks of chemical bonds that constitute the basics of science. 


Varying from molecule synthesis to the detection of molecular properties, AI is highly useful when it comes to chemistry and related topics. Let us discover more about the applications of Artificial Intelligence.


"Artificial intelligence can help by sifting through molecule properties recorded in existing databases to identify combinations that may have promise as drugs. Operating more quickly (and cheaper) than humans can, machine learning techniques may revolutionize the search for new medicines.

Researchers at Hong Kong–based Insilico Medicine and the University of Toronto announced last September that AI algorithms had picked out about 30,000 unexplored molecule combinations, eventually reducing that list down to six promising new medical compounds. AI Drug Discovery



AI Applications in Chemistry 


While applications of Artificial Intelligence in the field of technology are immense, applications of artificial intelligence in chemical science are no less. Let us now have a look at some of the applications of Artificial Intelligence in the field of chemistry. 


  1. Detection of Molecular Properties


The first and foremost application of AI in chemistry is the detection of molecular properties. Scientists have been performing the process of detecting chemical properties of molecules manually as identifying the properties of a molecule is a lengthy process. 


However, AI has facilitated this procedure and has enabled scientists to detect molecular properties. This has not only eased down the process of manual detection but it has also made it more efficient for chemical procedures. 


Moreover, detecting molecular properties has also enabled scientists to evaluate the potential of a hypothetical molecule. Artificial Intelligence algorithms have helped the field of chemistry to do as historical data empowers computers to analyze current data. 


"Now machine learning tools can explore large databases of existing molecules and their properties, using the information to generate new possibilities. This could make it faster and cheaper to discover new drug candidates." AI discovered molecules.


  1. Designing Molecules


While the detection of molecular properties is extremely helpful in the field of chemistry, another use of artificial intelligence in molecular design has triggered revolutionary discoveries in the field. 


Designing molecules has enabled scientists to gather historical data and synthesize chemical bonds for designing molecules. By incorporating AI algorithms, scholars have stepped ahead in discovering molecules that certainly help them to bring about revolutionary discoveries in ai chemical synthesis. 


Furthermore, designing molecules leads to other useful applications too that have helped the field of chemistry to advance substantially. 



  1. Discovering Drugs


One of the topmost applications of Artificial Intelligence in Chemistry is the process of drug discovery. A revolutionary step in the realm of healthcare and science, the application of discovering drugs has proved to be highly useful. 


"Using a machine-learning algorithm, MIT researchers have identified a powerful new antibiotic compound. In laboratory tests, the drug killed many of the world’s most problematic disease-causing bacteria, including some strains that are resistant to all known antibiotics." Drug Discovery in AI


As new diseases are emerging on the surface, scientists are working hard towards the discovery of drugs in order to design new molecules and formulate effective medicines for curing fatal diseases. 



  1. Retrosynthesis Reaction


Retrosynthesis reaction is a process wherein molecules are broken down in order to determine their building blocks. As the term suggests itself, the process of synthesis (to produce something) is carried backward so as to discover a molecule's building blocks. 


Unlike contemporary times when scientists take the help of AI to conduct retrosynthesis reactions, scientists in the previous era used to conduct this process manually. 


Tiresome and troublesome, this process was an extensive experience as it demanded a lot of time and resources. However, with the coming of Artificial Intelligence, this process can be conducted with the help of computers that have made it more accurate and efficient at the same time. 



  1. Predictive Analysis


Lastly, the application of ai in chemistry has helped scientists to gain predictive analysis. This is because with the help of historical data and by interpreting current data, computers generate advanced ai algorithms and patterns that represent predictive analysis for the future. 


While such a prediction cannot be guaranteed, it still is highly accurate and efficient in terms of possibility and probability. With the help of Machine Learning or deep learning algorithms, computers are fed with data over time that improves their interpretation skills and empowers them to work along the lines of human intelligence. 


Indeed, this application is highly crucial as it highlights the probable consequences or impact of certain chemical bonds, molecules, or even drugs that can guide the further steps in a positive direction. 



Case Study


Here is a case study to help you understand how AI and Chemistry have joined hands to give rise to revolutionary work that is helping the field of science excel and will continue to do so. 


"Insilico Medicine” is an artificial intelligence company with offices in six countries and regions striving to accelerate three areas of drug discovery and development: disease target identification, generation of novel molecules (generative chemistry) and synthetic biological data (generative biology), and prediction of clinical trial outcomes. The Company was the first to apply the generative adversarial networks (GANs) and reinforcement learning (RL) to generate new molecular structures with the specified parameters in 2015. In addition to collaborating with large pharmaceutical companies, Insilico Medicine is also pursuing internal drug discovery programs in different disease areas."

"The ability of deep learning and other AI tools to find novel molecules with desirable properties will transform drug discovery. It promises to make the development of new medicines far faster and more effective, and is an important new tool in the hunt for better drugs. Insilico Medicine has been a leader in using some of the most exciting techniques in AI, such as GANs, for drug discovery." AI Techniques in Drug Discovery



Future Prospects 


As Artificial Intelligence is still being worked upon and the bond of Chemistry and AI still has a long way to go, the future prospects of this bond appear to be highly promising. 


With more and more diseases emerging and artificial intelligence in the field of chemistry recklessly helping scientists to produce potential technological breakthroughs in the field of science, artificial intelligence's future scope is expected to expand the realm of chemical sciences by manifold. 


Such improvisations are expected to take place in the future too, yet it must be ensured that the science community is widely exposed to the technological advances being made in Artificial Intelligence. 


In the coming decades, this combination will not only help scientists to gather massive amounts of data and generate algorithms for better use but it will also empower discoveries in numerous aspects with astounding impacts on mankind. 


(Must check: AI in healthcare)





To sum up, AI discovered molecules are a revolutionary matter to read about. Yet it is not impossible to witness chemical sciences joining hands with Artificial Intelligence to improve discoveries and data. 


"AI is made by humans, intended to behave by humans, and, ultimately, to impact humans' lives and human society." ~Fei-Fei Li


So far, the duo of AI and Chemistry has led researchers to produce commendable technologies that have only proven to be an asset for the science community.  

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