Sergei A. Nikolenko

Principal Researcher, Artificial Intelligence Institute, Innopolis University

Head of Computational Chemistry, Department of Computational Chemistry, LigandPro

Joined

May 2025

Names

Sergei A. Nikolenko (Preferred)

Nikolenko Sergei

Sergei Nikolenko

Emails

****@icloud.com (Confirmed)

****@ligandpro.ru (Confirmed)

****@mipt.ru (Confirmed)

****@innopolis.ru (Confirmed)

Personal Links

Homepage

Google Scholar

ORCID

Career & Education History

Principal Researcher

Artificial Intelligence Institute, Innopolis University (innopolis.university)

2025 – Present

Head of Computational Chemistry

Department of Computational Chemistry, LigandPro (ligandpro.ru)

2023 – Present

Advisors, Relations & Conflicts

No relations added

Expertise

Computational Chemistry

Present

Machine Learning for Drug Discovery

Present

Molecular Docking

Present

Cheminformatics

Present

Chemical LLMs

Present

Molecular Spectra

Present

Publications

ResearchArena-CayleyBench: RL/LLM Benchmark challenges which can advance mathematical research
Alexander Chervov, Dmytro Fedoriaka, Mark Obozov, Elena V. Konstantinova, Anastasia Sheveleva, Alexander Soibelman, Igor Kiselev, Fedor Levkovich-Maslyuk, Dmitry Volovich, Nick Vilkin-Krom, Alim Bidzhiev, Artem Krasnyi, Mikhail Evseev, Artem Isakov, Michael Litvinov, Elizaveta Geraseva, Liliya Grunwald, Sergei Lytkin, Andrei Smolensky, Sergey Galkin et al. (29 additional authors not shown)
- AAAI 2026 Workshop on AI for Scientific Research
- Readers: Everyone
De Novo Structure Prediction from Tandem Mass Spectra: Algorithms, Benchmarks, and Limitations
Mark Yu. Schneider, Daniil D. Kholmanskikh, Kirill Ya. Romanov, Elena A. Perekina, Sergei A. Nikolenko, Ruslan Yu. Lukin, Ivan V. Golov
- Molecules
- Readers: Everyone
Bento: Benchmarking Classical and AI Docking on Drug Design–Relevant Data
Marina A. Pak, Daria Frolova, Sergei A. Nikolenko, Talgat Daulbaev, Daria Ryabchenko, Anna Litvin, Pavel Gurevich, Kamil Garifullin, Alexander Shapeev, Ivan Oseledets, Dmitry N. Ivankov
- Crossref
- Readers: Everyone
KRASAVA—An Expert System for Virtual Screening of KRAS G12D Inhibitors
Oleg V. Tinkov, Pavel E. Gurevich, Sergei A. Nikolenko, Shamil D. Kadyrov, Natalya S. Bogatyreva, Veniamin Y. Grigorev, Dmitry N. Ivankov, Marina A. Pak
- International Journal of Molecular Sciences
- Readers: Everyone
CayleyPy Growth: Efficient growth computations and hundreds of new conjectures on Cayley graphs
Alexander Chervov, Dmytro Fedoriaka, Mark Obozov, Elena V. Konstantinova, Anton Naumov, Igor Kiselev, Anastasia Sheveleva, Ivan Koltsov, Sergei Lytkin, Andrei Smolensky, Alexander Soibelman, Fedor Levkovich-Maslyuk, Ruslan Grimov, Dmitry Volovich, Artem Isakov, Anton Kostin, Michael Litvinov, Nick Vilkin-Krom, Alim Bidzhiev, Artem Krasnyi et al. (28 additional authors not shown)
- MATH-AI 2025 Poster
- Readers: Everyone
When Validity Isn't Enough: Reliability Gaps in Molecular Generation and KRAS Case Study
Daria Ryabchenko, Pavel Gurevich, Shamil Kadyrov, Tinkov Oleg, Nikolenko Sergei, Daria Frolova, Alexander V. Shapeev, Marina A. Pak
- ICLR 2026 Conference Desk Rejected Submission
- Readers: Everyone
ResearchArena-CayleyBench: RL/LLM Benchmark challenges which can advance mathematical research
Alexander Chervov, Dmytro Fedoriaka, Elena V. Konstantinova, Mark Obozov, Anastasia Sheveleva, Alexander Soibelman, Igor Kiselev, Fedor Levkovich-Maslyuk, Dmitry Volovich, Nick Vilkin-Krom, Alim Bidzhiev, Artem Krasnyi, Mikhail Evseev, Artem Isakov, Michael Litvinov, Elizaveta Geraseva, Liliya Grunwald, Sergei Lytkin, Andrei Smolensky, Sergey Galkin et al. (29 additional authors not shown)
- ICLR 2026 Conference Desk Rejected Submission
- Readers: Everyone
Bento: Benchmarking Classical and AI Docking on Drug Design–Relevant Data
Marina A. Pak, Daria Frolova, Nikolenko Sergei, Talgat Daulbaev, Daria Ryabchenko, Anna Litvin, Pavel Gurevich, Kamil Garifullin, Alexander Shapeev, Ivan Oseledets, Dmitry N. Ivankov
- Submitted to ICLR 2026
- Readers: Everyone
Matcha: Multi-Stage Riemannian Flow Matching for Accurate and Physically Valid Molecular Docking
Daria Frolova, Talgat Daulbaev, Egor Sevriugov, Nikolenko Sergei, Dmitry N. Ivankov, Ivan Oseledets, Marina A. Pak
- Submitted to ICLR 2026
- Readers: Everyone
Harmonic Scale Factors of Fundamental Transitions for Dispersion‐corrected Quantum Chemical Methods
Denis S. Tikhonov, Igor Gordiy, Danila A. Iakovlev, Alisa A. Gorislav, Mikhail A. Kalinin, Sergei A. Nikolenko, Ksenia M. Malaskeevich, Karina Yureva, Nikita A. Matsokin, Melanie Schnell
- ChemPhysChem
- Readers: Everyone

Co-Authors

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