Alexander V. Shapeev

Director of Modeling, Ligand Pro LLC

Joined

July 2019

Names

Alexander V. Shapeev (Preferred)

,

Alexander Shapeev

Emails

****@skoltech.ru (Confirmed)

,

****@shapeev.com (Confirmed)

,

****@digital-materials.ru (Confirmed)

Personal Links

Career & Education History

Director of Modeling

Ligand Pro LLC (ligand.pro)

2023 – Present

Advisors, Relations & Conflicts

No relations added

Expertise

No areas of expertise listed

Publications

Recent developments and applications of the machine-learned moment tensor potentials
Nikita Rybin, Dmitry Fedorov, Ivan Novikov, Alexander V. Shapeev
- AI4X-AC 2026 Poster
- Readers: Everyone
Impact of explicit long-range interactions on the accuracy of machine learning interatomic potentials in modeling molecular liquids
Olga Chalykh, Dmitry Korogod, Mikhail Polovinkin, Nikita Rybin, Ivan Novikov, Max Hodapp, Alexander V. Shapeev
- AI4X-AC 2026 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
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
Magnetic moment tensor potentials for investigating magnetic materials
Alexey Kotykhov, Max Hodapp, Alexander Shapeev, Ivan Novikov
- AI4X 2025 Oral
- Readers: Everyone
Accelerating crystal structure prediction and liquid electrolyte simulations using actively-trained moment tensor potentials
Nikita Rybin, Evgeny Moerman, Mikhail Polovinkin, Ivan Novikov, Alexander Shapeev
- AI4X 2025 Poster
- Readers: Everyone

Co-Authors