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Konstantin Ushenin

dblp:173/0533 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2024
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 67% Computational science and engineering · 33%

Topics — the 3 heaviest of 4, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Computational science and engineering
computational chemistry
0.812024
$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials · NeurIPS 2024
Bioinformatics and computational biology › molecular informatics › molecular modeling
molecular conformation optimization
0.812024
$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials · NeurIPS 2024
Bioinformatics and computational biology
molecular property prediction
0.812024
$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials · NeurIPS 2024

Methods — techniques the papers use, named apart from their topics

transformer · 0.8neural network potential · 0.8
YearPublicationVenuePosition
2024 $\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials
abstract
Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applications.Neural network potentials (NNPs) are a promising alternative to quantum chemistry methods, but they require large and diverse datasets for training.This work presents a new dataset and benchmark called $\nabla^2$DFT that is based on the nablaDFT.It contains twice as much molecular structures, three times more conformations, new data types and tasks, and state-of-the-art models.The dataset includes energies, forces, 17 molecular properties, Hamiltonian and overlap matrices, and a wavefunction object.All calculations were performed at the DFT level ($\omega$B97X-D/def2-SVP) for each conformation. Moreover, $\nabla^2$DFT is the first dataset that contains relaxation trajectories for a substantial number of drug-like molecules. We also introduce a novel benchmark for evaluating NNPs in molecular property prediction, Hamiltonian prediction, and conformational optimization tasks. Finally, we propose an extendable framework for training NNPs and implement 10 models within it.
Kuzma Khrabrov, Anton Ber, Artem Tsypin, Konstantin Ushenin, Egor Rumiantsev, Alexander Telepov, Dmitry Protasov, Ilya Shenbin, Anton Alekseev 0001, Mikhail Shirokikh, Sergey I. Nikolenko, Elena Tutubalina, Artur Kadurin
NeurIPS4