Home Technology Shen reveals idea behind AI, computational chemistry research needs

Shen reveals idea behind AI, computational chemistry research needs

by James Davies



The CEOa nd co-founder of QuanMol Technology, Xingyu Shen, has spoken on reasons for jumping on the idea to combine AI and computational chemistry to fulfill research needs experience in organic and medical chemistry

Can you describe the core idea behind QuanMol?

We want to use AI to help medicinal chemists interpret data, so they can have a better understanding of the problem and greatly accelerate drug design. One thing about pharmaceutical development is that it’s really hard for young researchers to quickly adapt the findings from their research leaders and predecessors in the drug business. Not just because of the complexity of the science, but also the difficulty of quantifying the vast and complex research experience. Our technology addresses this problem. The QuanMol platform is used to develop and test drug hypotheses, leveraging AI to learn about the properties of drugs. Our platform is able to synthesize data and generate findings as a chemical language to help medicinal chemists to iterate drugs faster.

How did you come up with this idea?

AI technology is widely used in different fields. But there is a huge gap in experimental chemistry that can be met by using AI, to meet the data interpretation needs for chemists and the other pharmaceutical research professionals. There is very little existing work on this interdisciplinary subject. I have worked at several drug companies, and know firsthand that their current methods cannot efficiently remove the obstacles that I came across in my research. And that’s why I decided to establish my own enterprise to develop a solution.

QuanMol was a finalist in L’Oréal China’s First Beauty Tech Challenge. Can you explain your entry?

L’Oréal is actively seeking global innovators. We used our AI technology to predict the color performance of their hair dyes. Hair colorants are a very important part of L’Oréal’s industry, including both artificial and natural dyes. But artificial dyes are not eco-friendly, often very polluting in their production. Natural dyes also have their drawbacks in that they are not very stable or reliable. We hypothesized that natural dyes can be greatly enhanced by simple chemical, molecular modifications. Therefore, we used our platform to predict the brightness and quantum yield of the modified natural dyes and their new properties, helping L’Oréal to obtain better dyes while reducing pollution. This proposal was selected for the finalist award. We were proud to be the youngest team among the winners.

What are your responsibilities at QuanMol?

I am mainly responsible for the product side. Anything in product development, such as product definition, establishing R&D milestones, translating the needs of the pharmacologists, and integrating them into our product design. Determining ways to add product value, developing new functions and applications, anddesigning premiere featuresare all my responsibility. I am also in charge of administration and policy execution.

What inspired you to pursue chemistry? What achievements are you most proud of?

My father is a chemical engineerand had a lot of influence on me. He’s very successful, and he has a deep understanding of chemistry. We discussed hydrogen bonds when I was still in the ninth grade. My father always wanted me to be a chemical engineerrather than a chemist. However, chemistry is more interesting to me as a subject, it’slike a novel. There are so many more things waiting to be explored. And that’s why I decided to pursue studies in chemistry instead of chemical engineering. Winning important recognitions in the field during my undergraduate years encouraged me to go on further, to obtain a Ph.D.

Organic chemistry is a very difficult subject. Unlike most other academic fields, it’s rare for even PhD students to have an article published before they graduate. I, on the other hand, had papers published in the top tier journal JACS (the Journal of American Chemistry Society), as well as Org Lett before I finished my undergraduate program. Getting selected as American Chemistry Society,Division of Organic Chemistry Most Outstanding Senior, was pretty exciting too. I was also selected the most outstanding undergraduate student in Synthetic Organic Chemistryat Purdue University. This award is given to just one student every year so it’s very prestigious. These accomplishments really made me really stand out from my peers.





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