ReSet: Learning Recurrent Dynamic Routing in ResNet-like Neural Networks. - Iurii Kemaev; Daniil Polykovskiy; Dmitry P. Vetrov (ACML, 2018)

Extracting Invariant Features From Images Using An Equivariant Autoencoder. - Denis Kuzminykh; Daniil Polykovskiy; Alexander Zhebrak (ACML, 2018)

Concorde: Morphological Agreement in Conversational Models. - Daniil Polykovskiy; Dmitry Soloviev; Sergey I. Nikolenko (ACML, 2018)

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models. - Daniil Polykovskiy; Alexander Zhebrak; Benjamín Sánchez-Lengeling; Sergey Golovanov; Oktai Tatanov; Stanislav Belyaev; Rauf Kurbanov; Aleksey Artamonov; Vladimir Aladinskiy; Mark Veselov; Artur Kadurin; Sergey I. Nikolenko; et al. (CoRR, 2018)

A Prior of a Googol Gaussians: a Tensor Ring Induced Prior for Generative Models. - Maksim Kuznetsov; Daniil Polykovskiy; Dmitry P. Vetrov; Alexander Zhebrak (NeurIPS, 2019)

Deterministic Decoding for Discrete Data in Variational Autoencoders. - Daniil Polykovskiy; Dmitry P. Vetrov (AISTATS, 2020)

MolGrow: A Graph Normalizing Flow for Hierarchical Molecular Generation. - Maksim Kuznetsov; Daniil Polykovskiy (AAAI, 2021)

Chemistry42: An AI-based platform for de novo molecular design. - Yan A. Ivanenkov; Alexander Zhebrak; Dmitry Bezrukov; Bogdan Zagribelnyy; Vladimir Aladinskiy; Daniil Polykovskiy; Evgeny Putin; Petrina Kamya; Alexander Aliper; Alex Zhavoronkov (CoRR, 2021)

nach0: Multimodal Natural and Chemical Languages Foundation Model. - Micha Livne; Zulfat Miftahutdinov; Elena Tutubalina; Maksim Kuznetsov; Daniil Polykovskiy; Annika Brundyn; Aastha Jhunjhunwala; Anthony Costa; Alex Aliper; Alex Zhavoronkov (CoRR, 2023)

Chemistry42: An AI-Driven Platform for Molecular Design and Optimization. - Yan A. Ivanenkov; Daniil Polykovskiy; Dmitry Bezrukov; Bogdan Zagribelnyy; Vladimir Aladinskiy; Petrina Kamya; Alex Aliper; Feng Ren; Alex Zhavoronkov (J. Chem. Inf. Model., 2023)

Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS. - Mohammad Ghazi Vakili; Christoph Gorgulla; AkshatKumar Nigam; Dmitry Bezrukov; Daniel Varoli; Alex Aliper; Daniil Polykovskiy; Krishna M. Padmanabha Das; Jamie Snider; Anna Lyakisheva; Ardalan Hosseini Mansob; Zhong Yao; et al. (CoRR, 2024)

PandaOmics: An AI-Driven Platform for Therapeutic Target and Biomarker Discovery. - Petrina Kamya; Ivan V. Ozerov; Frank W. Pun; Kyle Tretina; Tatyana Fokina; Shan Chen; Vladimir Naumov; Xi Long; Sha Lin; Mikhail Korzinkin; Daniil Polykovskiy; Alex Aliper; et al. (J. Chem. Inf. Model., 2024)

COSMIC: Molecular Conformation Space Modeling in Internal Coordinates with an Adversarial Framework. - Maksim Kuznetsov; Fedor Ryabov; Roman Schutski; Rim Shayakhmetov; Yen-Chu Lin; Alex Aliper; Daniil Polykovskiy (J. Chem. Inf. Model., 2024)

nach0-pc: Multi-task Language Model with Molecular Point Cloud Encoder. - Maksim Kuznetsov; Airat Valiev; Alex Aliper; Daniil Polykovskiy; Elena Tutubalina; Rim Shayakhmetov; Zulfat Miftahutdinov (AAAI, 2025)

BindGPT: A Scalable Framework for 3D Molecular Design via Language Modeling and Reinforcement Learning. - Artem Zholus; Maksim Kuznetsov; Roman Schutski; Rim Shayakhmetov; Daniil Polykovskiy; Sarath Chandar; Alex Zhavoronkov (AAAI, 2025)