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Boling Lecture: Bionic Small Molecule Catalysis: Data-Driven Catalysis Design and Evolution

On December 20th, Prof. Luo Sanzhong, the director of the Center of Basic Molecular Science of Tsinghua University, gave a Boling Lecture of College of Chemistry titled “Bionic Small Molecule Catalysis: Data-Driven Catalysis Design and Evolution”. All students from Boling class and other teachers & students of College of Chemistry participated in this lecture.

Catalytic chemistry plays an important role in the development and progress of society. More than 80% of chemical processes are related to catalytic chemistry. Therefore, it is of great significance to develop new efficient and high-selective catalysts. However, without methodological guidance, the design of catalysts will be very difficult.

Prof. Luo used three types of catalysts: o-quinone, chiral carbocation, and ammonium salt with stereo effect, as examples, to introduce the related work of his research group. Subsequently, Luo summarized the structural characteristics of these catalysts, and introduced the method of describing these characteristics using the "fingerprinting" - after entering the "fingerprint information" of these catalysts into the computer, the structure-function relationship of them can be summarized through deep learning of the computer for guiding catalyst design. Using this method, more than 1,000 catalyst structures have been evaluated at present, and over 20,000 reactions have been predicted, which is more powerful than other calculation models that have been reported.

In the lecture, Prof. Luo described some difficult submission experiences of several of his researching topics. However, his team still persisted in research and finally achieved extraordinary results. Using these instances, Luo encouraged the students present to remain true to the original aspiration, adhere to find the root of the problem, and dare to grasp the nettle.

During the questioning session, Prof. Luo also answered the students' questions, such as experimental accuracy and methods, and computational models. The report ended successfully with the warm applause of the students.

The Boling Lecture is an important measure for the exploration and practice of innovative chemical talent training mode in the College of Chemistry. Beginning in 2013, the lectures are arranged on the last Friday evening of each month. Top chemists at home and abroad will give academic reports to undergraduates of Boling class of chemistry, to share researching experience and open up academic horizons for encouraging students to set up long-term life goals, and go for it.