32 citations · 79 across the 17 of their papers we have counts for
19 papers
HypBO: Accelerating Black-Box Scientific Experiments Using Experts' Hypotheses
Abdoulatif Cisse, Xenophon Evangelopoulos, Sam Carruthers +2
Robotics and automation offer massive accelerations for solving intractable, multivariate scientific problems such as materials discovery, but the available search spaces can be da…
Site-Net: Using global self-attention and real-space supercells to capture long-range interactions in crystal structures
Michael Moran, Michael W. Gaultois, Vladimir V. Gusev +1
Site-Net is a transformer architecture that models the periodic crystal structures of inorganic materials as a labelled point set of atoms and relies entirely on global self-attent…
Combinatorial Algorithms for Multidimensional Necklaces
Duncan Adamson, Argyrios Deligkas, Vladimir V. Gusev +1
A necklace is an equivalence class of words of length over an alphabet under the cyclic shift (rotation) operation. As a classical object, there have been many algorithmic resu…
Ranking Bracelets in Polynomial Time
Duncan Adamson, Argyrios Deligkas, Vladimir V. Gusev +1
The main result of the paper is the first polynomial-time algorithm for ranking bracelets. The time-complexity of the algorithm is O(k^2 n^4), where k is the size of the alphabet a…
The K-Centre Problem for Necklaces
Duncan Adamson, Argyrios Deligkas, Vladimir V. Gusev +1
In graph theory, the objective of the k-centre problem is to find a set of vertices for which the largest distance of any vertex to its closest vertex in the -set is minimis…
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…