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George R. Darling

dblp:362/0623 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2025
0000-0001-9329-9993ORCID · verified

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.

Artificial intelligence
1 paper
Reinforcement learning · 100%
Theoretical computer science
1 paper
Mathematical optimization · 100%
Interdisciplinary, comprehensive, and emerging computing
1 paper
Computational science and engineering · 100%

Topics — the 5 heaviest of 5, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Reinforcement learning › multi-agent reinforcement learning
cooperative multi-agent reinforcement learning
0.912025
MACS: Multi-Agent Reinforcement Learning for Optimization of Crystal Structures · NeurIPS 2025
Machine learning › Reinforcement learning
multi-agent reinforcement learning
0.912025
MACS: Multi-Agent Reinforcement Learning for Optimization of Crystal Structures · NeurIPS 2025
Mathematical optimization
combinatorial optimization
0.912025
MACS: Multi-Agent Reinforcement Learning for Optimization of Crystal Structures · NeurIPS 2025
Computational science and engineering
computational chemistry
0.312025
MACS: Multi-Agent Reinforcement Learning for Optimization of Crystal Structures · NeurIPS 2025
Computational science and engineering › materials science
materials design
0.312025
MACS: Multi-Agent Reinforcement Learning for Optimization of Crystal Structures · NeurIPS 2025

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

partially observable markov game · 2.6multi-agent reinforcement learning · 2.6
YearPublicationVenuePosition
2025 MACS: Multi-Agent Reinforcement Learning for Optimization of Crystal Structures
abstract
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 new multi-agent reinforcement learning method called Multi-Agent Crystal Structure optimization (MACS) to address the problem of periodic crystal structure optimization. MACS treats geometry optimization as a partially observable Markov game in which atoms are agents that adjust their positions to collectively discover a stable configuration. We train MACS across various compositions of reported crystalline materials to obtain a policy that successfully optimizes structures from the training compositions as well as structures of larger sizes and unseen compositions, confirming its excellent scalability and zero-shot transferability. We benchmark our approach against a broad range of state-of-the-art optimization methods and demonstrate that MACS optimizes periodic crystal structures significantly faster, with fewer energy calculations, and the lowest failure rate.
Elena Zamaraeva, Christopher M. Collins 0003, George R. Darling, Matthew S. Dyer, Rahul Savani, Dmytro Antypov, Vladimir V. Gusev, Judith Clymo, Paul G. Spirakis, Matthew J. Rosseinsky
NeurIPS3