Artur Kadurin

$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials

arXiv 2024

Gradual Optimization Learning for Conformational Energy Minimization

arXiv 2023

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

arXiv 2018

Alexander Telepov

Artem Tsypin

Egor Rumiantsev

Elena Tutubalina

Kuzma Khrabrov

Sergey Nikolenko

Alan Aspuru-Guzik

Aleksandr I. Panov

Aleksey Artamonov

Alex Zhavoronkov