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Leonid Ugadiarov

dblp:302/4106 · DBLP profile ↗
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2ranked-venue papers
1as first author
2since 2021 · last 2025
0009-0009-0033-9294ORCID · reported

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

Artificial intelligence and machine learning · 2 · 1 first-author · 2 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 · 50% Computational science and engineering · 50%
Artificial intelligence
1 paper
Deep learning architectures and training · 100%

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

TopicWeightPapersLastEvidence papers
Machine learning › Deep learning architectures and training › scientific machine learning
neural surrogate model
0.812024
Gradual Optimization Learning for Conformational Energy Minimization · ICLR 2024
Computational science and engineering
energy minimization
0.812024
Gradual Optimization Learning for Conformational Energy Minimization · ICLR 2024
Bioinformatics and computational biology › molecular informatics › molecular modeling
molecular conformation optimization
0.812024
Gradual Optimization Learning for Conformational Energy Minimization · ICLR 2024

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

neural network · 1.5gradual optimization learning · 1.5external optimizer · 1.5
YearPublicationVenuePosition
2025 Object-Centric Dreamer
Leonid Ugadiarov, Vitaliy Vorobyov, Aleksandr I. Panov
ICANN (1)1
2024 Gradual Optimization Learning for Conformational Energy Minimization
abstract
Molecular conformation optimization is crucial to computer-aided drug discovery and materials design. Traditional energy minimization techniques rely on iterative optimization methods that use molecular forces calculated by a physical simulator (oracle) as anti-gradients. However, this is a computationally expensive approach that requires many interactions with a physical simulator. One way to accelerate this procedure is to replace the physical simulator with a neural network. Despite recent progress in neural networks for molecular conformation energy prediction, such models are prone to errors due to distribution shift, leading to inaccurate energy minimization. We find that the quality of energy minimization with neural networks can be improved by providing optimization trajectories as additional training data. Still, obtaining complete optimization trajectories demands a lot of additional computations. To reduce the required additional data, we present the Gradual Optimization Learning Framework (GOLF) for energy minimization with neural networks. The framework consists of an efficient data-collecting scheme and an external optimizer. The external optimizer utilizes gradients from the energy prediction model to generate optimization trajectories, and the data-collecting scheme selects additional training data to be processed by the physical simulator. Our results demonstrate that the neural network trained with GOLF performs \textit{on par} with the oracle on a benchmark of diverse drug-like molecules using significantly less additional data.
Artem Tsypin, Leonid Ugadiarov, Kuzma Khrabrov, Alexander Telepov, Egor Rumiantsev, Aleksey Skrynnik, Aleksandr I. Panov, Dmitry P. Vetrov, Elena Tutubalina, Artur Kadurin
ICLR2