49 citations · 60 across the 10 of their papers we have counts for
11 papers
Evaluating the roughness of structure-property relationships using pretrained molecular representations
David E. Graff, Edward O. Pyzer-Knapp, Kirk E. Jordan +2
Quantitative structure-property relationships (QSPRs) aid in understanding molecular properties as a function of molecular structure. When the correlation between structure and pro…
Roughness of molecular property landscapes and its impact on modellability
Matteo Aldeghi, David E. Graff, Nathan Frey +4
In molecular discovery and drug design, structure-property relationships and activity landscapes are often qualitatively or quantitatively analyzed to guide the navigation of chemi…
Self-focusing virtual screening with active design space pruning
David E. Graff, Matteo Aldeghi, Joseph A. Morrone +3
High-throughput virtual screening is an indispensable technique utilized in the discovery of small molecules. In cases where the library of molecules is exceedingly large, the cost…
Knot Morphing Algorithm for Quantum `Fragile Topology'
Kirk E. Jordan, Ji Li, Thomas J. Peters
A knot theoretic algorithm is proposed to model `fragile topology' of quantum physics.
An Efficient Algorithm for Topological Characterisation of Worm-Like and Branched Micelle Structures from Simulations
Breanndan O Conchuir, Kirk Gardner, Kirk E. Jordan +7
Many surfactant-based formulations are utilised in industry as they produce desirable visco-elastic properties at low-concentrations. These properties are due to the presence of wo…
Research and Education in Computational Science and Engineering
Ulrich Rüde, Karen Willcox, Lois Curfman McInnes +30
Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance…