Search Results - "Morgan, John W R"

Designing a Bernal Spiral from Patchy Colloids by Morgan, John W. R, Chakrabarti, Dwaipayan, Dorsaz, Nicolas, Wales, David J

“…A model potential for colloidal building blocks is defined with two different types of attractive surface sites, described as complementary patches and…”
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Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR Data by Qi, Guowei, Vrettas, Michail D., Biancaniello, Carmen, Sanz-Hernandez, Maximo, Cafolla, Conor T., Morgan, John W. R., Wang, Yifei, De Simone, Alfonso, Wales, David J.

“…Some recent advances in biomolecular simulation and global optimization have used hybrid restraint potentials, where harmonic restraints that penalize…”
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Energy landscapes for proteins described by the UNRES coarse-grained potential by Wesołowski, Patryk A, Sieradzan, Adam K, Winnicki, Michał J, Morgan, John W R, Wales, David J

“…The self-assembly of proteins is encoded in the underlying potential energy surface (PES), from which we can predict structure, dynamics, and thermodynamic…”
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On the capacity and superposition of minima in neural network loss function landscapes by Niroomand, Maximilian P, Morgan, John W R, Cafolla, Conor T, Wales, David J

“…Abstract Minima of the loss function landscape (LFL) of a neural network are locally optimal sets of weights that extract and process information from the…”
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Characterising the area under the curve loss function landscape by Niroomand, Maximilian P, Cafolla, Conor T, Morgan, John W R, Wales, David J

“…Abstract One of the most common metrics to evaluate neural network classifiers is the area under the receiver operating characteristic curve (AUC). However,…”
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Potential energy landscapes of tetragonal pyramid molecules by Yoshida, Yuichiro, Sato, Hirofumi, Morgan, John W.R., Wales, David J.

“…[Display omitted] •A self-assembling system of tetragonal pyramid molecules is investigated.•We focus on how the potential energy landscape for assembly is…”
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Energy Landscapes for Digital Alchemy by Morgan, John W. R, Glotzer, Sharon C

“…We apply energy landscape methods to digital alchemy, defining a system in which the parameters of the potential are treated as degrees of freedom. Using…”
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Properties of Kinetic Transition Networks for Atomic Clusters and Glassy Solids by Morgan, John W R, Mehta, Dhagash, Wales, David J

“…A database of minima and transition states corresponds to a network where the minima represent nodes and the transition states correspond to edges between the…”
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