83 citations · 88 across the 5 of their papers we have counts for
7 papers
MACS: Multi-Agent Reinforcement Learning for Optimization of Crystal Structures
Elena Zamaraeva, Christopher M. Collins, George R. Darling +8
Geometry optimization of atomic structures is a common and crucial task in computational chemistry and materials design. Following the learning to optimize paradigm, we propose a n…
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Yoel Zimmermann, Adib Bazgir, Zartashia Afzal +141
Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hyb…
Learning Atoms from Crystal Structure
Andrij Vasylenko, Dmytro Antypov, Sven Schewe +4
Computational modelling of materials using machine learning, ML, and historical data has become integral to materials research. The efficiency of computational modelling is strongl…
Establishing Deep InfoMax as an effective self-supervised learning methodology in materials informatics
Michael Moran, Vladimir V. Gusev, Michael W. Gaultois +2
The scarcity of property labels remains a key challenge in materials informatics, whereas materials data without property labels are abundant in comparison. By pretraining supervis…
Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties
Andrij Vasylenko, Dmytro Antypov, Vladimir Gusev +3
Fundamental differences between materials originate from the unique nature of their constituent chemical elements. Before specific differences emerge according to the precise ratio…
Crystal Structure Prediction via Oblivious Local Search
Dmytro Antypov, Argyrios Deligkas, Vladimir Gusev +3
We study Crystal Structure Prediction, one of the major problems in computational chemistry. This is essentially a continuous optimization problem, where many different, simple and…
Incorporation of excluded volume correlations into Poisson-Boltzmann theory
D. Antypov, M. Barbosa, C. Holm
We investigate the effect of excluded volume interactions on the electrolyte distribution around a charged macroion. First, we introduce a criterion for determining when hard-core…