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05/25/2023
Metrics for quantifying isotropy in high dimensional unsupervised clustering tasks in a materials context
Clustering is a common task in machine learning, but clusters of unlabel...
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01/26/2023
First Order Methods for Geometric Optimization of Crystal Structures
The geometric optimization of crystal structures is a procedure widely u...
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06/17/2022
Random projections and Kernelised Leave One Cluster Out Cross-Validation: Universal baselines and evaluation tools for supervised machine learning for materials properties
With machine learning being a popular topic in current computational mat...
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02/02/2022
Element selection for functional materials discovery by integrated machine learning of atomic contributions to properties
At the high level, the fundamental differences between materials origina...
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03/27/2020
Crystal Structure Prediction via Oblivious Local Search
We study Crystal Structure Prediction, one of the major problems in comp...
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10/26/2019
On the Hardness of Energy Minimisation for Crystal Structure Prediction
Crystal Structure Prediction (csp) is one of the central and most challe...
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11/13/2018