In 2022, ITMO will launch a new master's program - Chemistry and Artificial Intelligence. Students will master solving non-standard chemical, materials science and biological problems using AI and data science technologies.
It is not necessary to have programming experience to become a specialist in the field of artificial intelligence in chemistry. In this article, we will talk about the features of the program and how to enroll in it.
Why do chemists need artificial intelligence? Often, scientists work on obtaining materials or molecular compounds with desired properties, preferably new and obviously better than previously published works. In other words, one has to carry out large-scale laboratory work in tens or even hundreds of man-hours, which does not always lead to the emergence of something new.
Why is that? The problem lies in a few devilish details.
Firstly, the analysis of already published data on the area is poorly (or selectively) carried out, which leads to the optimization problem of obtaining “new” material that will not differ too much from the already existing ones. Then we know a little about what works well, but we don't look at what could potentially work much better.
Secondly, the modern chemistry of materials in all its diversity is difficult to treat theoretically; most often it is quite difficult to notice the relationship between some structural or morphological features of the material and their physicochemical properties, especially quantitatively. At best, we can make theoretical calculations using quantum chemistry methods, which have many limitations. Often the duration and resource intensity lead to a situation where we use theoretical chemistry only to explain experimental results, and not to predict before the experiment.
Therefore, the work of obtaining new materials is a non-trivial, empirical and time-consuming science, mainly due to the limited ability of scientists to efficiently obtain, analyze, manage and understand complex and ever-growing sets of experimental data.
Big data and artificial intelligence come to the rescue, the emergence of which is called the “fourth paradigm of science” and the “fourth industrial revolution”. A data-driven approach based on data and the use of artificial intelligence and machine learning technologies makes it possible to accelerate and solve problems previously considered unsolvable in chemistry and materials science.
Successful examples of the application of this approach can already be found on the Internet - a chemist robot that conducts hundreds of experiments around the clock and analyzes the results, the AlphaFold neural network that can predict the three-dimensional structure of proteins, the Allchemy computer platform that can synthesize drugs from chemical waste.
The data-driven approach in chemistry is at the forefront of science (frontier), but is still poorly represented in the educational programs of universities both in Russia and abroad. This made it possible to design a unique program at ITMO formation of a new generation of specialists. It is worth noting that obtaining new competencies without a synergistic combination of skills in chemistry and the use of artificial intelligence and machine learning is impossible. The program will revolutionize the modern fundamental concepts both in the chemistry of materials and the applied aspects of their creation, which are necessary for the chemical and biotechnological industries.
How will the program be structured?
In the initial phase, students will learn how to represent chemical and materials science objects as a dataset. Then they will learn how to collect data into a database, write algorithms and program to solve complex chemical problems. The next step is to study the basics of machine learning and computer simulation of chemical processes. Students will also learn how to use neural networks to extract specific information from a large amount of data. A separate interesting module will be natural language processing, which will allow you to search and analyze experimental and theoretical data in text format.
In addition to educational modules, the program will be based on project-based scientific activities, where students will be able to apply new knowledge in practice and go through all the stages of building a scientific research, up to writing articles in high-ranking international scientific journals.Collaboration on the same platform with experimental chemists will allow not only to conduct research on predicting the properties of new materials in silico, but also to synthesize new compounds and test them in practice using a data-driven approach. An example of such work by ITMO scientists is the DiZyme service for predicting the properties of nanozymes, which contains a database of nanoparticles with enzymatic activity, an interactive information visualizer, and machine learning algorithms that predict enzymatic reaction parameters, whose effectiveness has been experimentally proven.
The direction of “AI in chemistry” in Russia is just beginning to emerge, but already now the partners of the program are large biotech and petrochemical companies, such as Biocad and Tatneft. The latter, by the way, is particularly involved and interested in the emergence of a new generation of chemist-programmers and biotechnologists-programmers.
On the basis of AGNI (Almetyevsk State Oil Institute) in Almetyevsk, together with the companies Tatneft and Napoleon IT, a network master's program "Artificial Intelligence in Biotechnological Systems" was opened. The program will train Middle and Senior level specialists in the field of biotechnology, who have programming skills. In cooperation with ITMO, advanced data-driven research will be carried out in the development of new drugs for the treatment of rare diseases, inverted design of nanomaterials for medicine and the search for new biotechnological approaches in the oil industry.
This program will be implemented in person in Almetyevsk on the basis of the AGNI, however, part of the modules will be held at ITMO University in St. Petersburg. As part of the program, from the very beginning of their studies, students will work on their own scientific or applied projects in various areas of biotechnology.
In addition, even IT companies such as Microsoft are already looking for software chemists. Graduates of the program can also continue their academic path by enrolling in leading Russian or foreign universities for postgraduate studies.
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