Intro

Galymzhan Moldagulov

• Favorite field: Organic Chemistry

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KAIST (Daejeon, Korea):

• B.S. in Chemistry
• Minor in Chemical & Biomolecular Engineering

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Penn State (PA, USA):

• Ph.D. in Chemistry (dropout)
• TA in sophomore org. chem. lab course

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CARS-IBS & UNIST (Ulsan, Korea):

• Combined M.S.-Ph.D. in Chemistry
• Advisor: Prof. Bartosz A. Grzybowski
• Cheminformatics for organometallic chemistry
• Robotics for synthesis

Intro

Galymzhan Moldagulov

• Aktau, Mangystau

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Favorite bands:

• Rammstein
• Twenty One Pilots

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Hobbies:

• Volleyball
• Astronomy
• Ice skating

Sneak Peek

Why some chemistry students give up?

Student starts a chemistry major

Gives up on chemistry & becomes front-end software engineer

Develops stockholm syndrome

Works in academia

Finds internship in oil & gas industry

Works in oil & gas industry

Learns programming

Programming is a tool not magic

Student starts a chemistry major

Gives up on chemistry & becomes front-end software engineer

Learns programming

Learns cheminformatics

Big Pharma

AI for Chemistry startup

Process Engineer

Programming is a tool not magic

Student starts a chemistry major

Gives up on chemistry & becomes front-end software engineer

Learns programming

Learns cheminformatics

Big Pharma

AI for Chemistry startup

Process Engineer

Works in academia

Many ways to use programming in Chemistry

• Designing drugs

• Synthesis automation

• Cheminformatics

• Computational Chemistry

Machine Learning for Catalysis

J. Am. Chem. Soc. 2023, 145, 110–121

M. Sigman

Machine Learning for Catalysis

J. Am. Chem. Soc. 2023, 145, 110–121

Linear regression

Designing unprecedented molecules

Jin, W., Barzilay, R., & Jaakkola, T. Int. Conf. Mach. Learn., 2018

https://doi.org/10.48550/arXiv.1802.04364

R. Barzilay

Designing unprecedented molecules

Jin, W., Barzilay, R., & Jaakkola, T. Int. Conf. Mach. Learn., 2018

https://doi.org/10.48550/arXiv.1802.04364

First AI discovered drug

Bogdan Zagribelnyy

Alex

Zhavoronkov

Alex

Aliper

Rentosertib – Inhibitor of TNIK

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Treating Fibrotic Lung diseases

(Phase IIa completed)

Designing unprecedented molecules

Yamaguchi, S. Y. (2024). ACMLearning (Conference Track).

Designing unprecedented molecules

Adams, K.*, Abeywardane, K.*, Fromer, J., Coley, C.W. ICLR, (2025), arXiv:2411.04130

• Diffusion-based structure generation
• Considers the shape and electrostatic interactions within enzyme’s active pocket

Prof. C. Coley

Machine Learning for Theoretical Chemistry

Prof. A. Tkatchenko

J. Am. Chem. Soc. 2025, 147, 37, 33723–33734

Robotics for Organic Synthesis at KAUST

Serik Zhumagazy

Prof. M. Rueping

S. Zhumagazy, K. Pal, and M. Rueping, ChemCatChem (2025): e01210

Robots in Organic Synthesis

Prof. M. Burke

Science 2024, 384, eadk9227

Computer-Assisted Retrosynthesis Planning

B. Grzybowski

Science 2024, 384, eadk9227

A. Aspuru-Guzik

M. Burke

L. Cronin

AI-driven and robot-executed discovery of organic solid state materials

Robots in Organic Synthesis

Science 2024, 384, eadk9227

Computer-Assisted Retrosynthesis Planning

J. Chem. Inf. Model. 2025, 65, 8, 3903–3914

Prof. Victor Batista

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Reaction Mechanism Elucidation

Chen, S. et al. Scientific Data, 2024, 11, 863

Chemical Reaction

Mechanism

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Reaction Mechanism Elucidation

Joung, J.F. et al. Nature, 2025, 645, 115–123

reactants

product

• Chemical Reaction as electron redistribution
• Tracing the electron flow from reactants to products

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Reaction Mechanism Elucidation

Joung, J.F. et al. Nature, 2025, 645, 115–123

Erasmus Mundus in Cheminformatics

Karina Pikalyova

Regina Pikalyova

• 2 year masters program
• France, Portugal, Italy, Slovenia
• University of Strasbourg

Cheminformatics & Robotics at ICReDD

• “MANABIYA” internship program

Prof. B. List

Cheminformatics Professors

Prof. E. Heid

Vienna

Prof. C. Coley

MIT

Prof. R. Barzilay

MIT

Prof. P. Schwaller

EPFL

Prof. O. Isayev

CMU

Prof. J.L. Reymond

Bern

Machine Learning & Robotics for Synthesis

M. Sigman

Utah

A. Doyle

UCLA

A. Aspuru-Guzik

U Toronto

R. Shenvi

Scripps Research

M. Burke

UIUC

L. Cronin

Glasgow

Cheminformatics in Korea

Y. S. Jung

Seoul

C. Shuan

Seoul

W. Y. Kim

KAIST

B.A. Grzybowski

UNIST

Center for Algorithmic and Robotized Synthesis

Prof. Bartosz Grzybowski

• Robotics for Synthesis
• AI for Chemistry

Q&A