Crystal Structure Prediction via Oblivious Local Search. - Dmytro Antypov; Argyrios Deligkas; Vladimir V. Gusev; Matthew J. Rosseinsky; Paul G. Spirakis; Michail Theofilatos (SEA, 2020)

Element selection for functional materials discovery by integrated machine learning of atomic contributions to properties. - Andrij Vasylenko; Dmytro Antypov; Vladimir V. Gusev; Michael W. Gaultois; Matthew S. Dyer; Matthew J. Rosseinsky (CoRR, 2022)

Random projections and Kernelised Leave One Cluster Out Cross-Validation: Universal baselines and evaluation tools for supervised machine learning for materials properties. - Samantha Durdy; Michael W. Gaultois; Vladimir V. Gusev; Danushka Bollegala; Matthew J. Rosseinsky (CoRR, 2022)

Metrics for quantifying isotropy in high dimensional unsupervised clustering tasks in a materials context. - Samantha Durdy; Michael W. Gaultois; Vladimir V. Gusev; Danushka Bollegala; Matthew J. Rosseinsky (CoRR, 2023)

Optimality guarantees for crystal structure prediction. - Vladimir V. Gusev; Duncan Adamson; Argyrios Deligkas; Dmytro Antypov; Christopher M. Collins 003; Piotr Krysta; Igor Potapov; George R. Darling; Matthew S. Dyer; Paul G. Spirakis; Matthew J. Rosseinsky (Nat., 2023)

The Theory of Probabilistic Hierarchical Supervised Ensemble Learning. - Ziauddin Ursani; Dmytro Antypov; Katie Atkinson; Judith Clymo; Matthew S. Dyer; Matthew J. Rosseinsky; Sven Schewe; Andrij Vasylenko (ICMLA, 2024)

Hierarchical Supervised Monte Carlo Ensemble Learning. - Ziauddin Ursani; Dmytro Antypov; Katie Atkinson; Judith Clymo; Matthew S. Dyer; Matthew J. Rosseinsky; Sven Schewe; Andrij Vasylenko (ICMLA, 2024)

Establishing Deep InfoMax as an effective self-supervised learning methodology in materials informatics. - Michael Moran; Vladimir V. Gusev; Michael W. Gaultois; Dmytro Antypov; Matthew J. Rosseinsky (CoRR, 2024)

Assessing data-driven predictions of band gap and electrical conductivity for transparent conducting materials. - Federico Ottomano; John Yannis Goulermas; Vladimir Gusev; Rahul Savani; Michael W. Gaultois; Troy D. Manning; Hai Lin; Teresa P. Manzanera; Emmeline G. Poole; Matthew S. Dyer; John B. Claridge; Jon Alaria; et al. (CoRR, 2024)

MACS: Multi-Agent Reinforcement Learning for Optimization of Crystal Structures. - Elena Zamaraeva; Christopher M. Collins 003; George R. Darling; Matthew S. Dyer; Bei Peng; Rahul Savani; Dmytro Antypov; Vladimir V. Gusev; Judith Clymo; Paul G. Spirakis; Matthew J. Rosseinsky (CoRR, 2025)