11 papers · ranked by Valyu relevance
Sander Borst, Daniel Dadush, Sophie Huiberts, Danish Kashaev
Explorable heap selection is the problem of selecting the nth smallest value in a binary heap. The key values can only be accessed by traversing through the underlying infinite binary tree, and the complexity of the algorithm is measured by the total distance traveled in the tree (each edge has unit cost). This problem…
Mahmood Saghaei
Background Typically, randomization software should allow users to exert control over the different aspects of randomization including block design, provision of unique identifiers and control over the format and type of program output. While some of these characteristics have been addressed by available software, none…
Matthias Volk, Borzoo Bonakdarpour, Joost-Pieter Katoen, Saba Aflaki
Randomization is a key concept in distributed computing to tackle impossibility results. This also holds for self-stabilization in anonymous networks where coin flips are often used to break symmetry. Although the use of randomization in self-stabilizing algorithms is rather common, it is unclear what the optimal coin…
Ben R Carter, Kerenza Hood
The allocation of the first block involves the full enumeration of each design. These are used to calculate an imbalance measure between treatment arm [Equation 1]. Each additional block was randomized conditional on the previously allocated design as a fixed starting point [Equation 2]. In doing so the algorithm not…
Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum + 4 more
Recurrent Neural Networks (RNNs) trained with a set of molecules represented as unique (canonical) SMILES strings, have shown the capacity to create large chemical spaces of valid and meaningful structures. Herein we perform an extensive benchmark on models trained with subsets of GDB-13 of different sizes (1 million …
Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum + 4 more
Recurrent Neural Networks (RNNs) trained with a set of molecules represented as unique (canonical) SMILES strings, have shown the capacity to create large chemical spaces of valid and meaningful structures. Herein we perform an extensive benchmark on models trained with subsets of GDB-13 of different sizes (1 million …
Pier Paolo Poir, Louis Lagardère, Jean-Philip Piquemal
We propose a new strategy to solve the Tkatchenko-Scheffler Many-Body Dispersion (MBD) model’s equations. Our approach overcomes the original O(N**3) computational complexity that limits its applicability to large molecular systems within thecontext of O(N) Density Functional Theory (DFT). First, in order to generate…
Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
We propose a new strategy to solve the Tkatchenko-Scheffler Many-Body Dispersion (MBD) model’s equations. Our approach overcomes the original O(N**3) computational complexity that limits its applicability to large molecular systems within thecontext of O(N) Density Functional Theory (DFT). First, in order to generate…
Hojong Choi, Seung-Hyeok Shin, Diego Martín, Masoud Kaveh + 1 more
'Mohammad Reza Mosavi'] Ultrasound systems have been widely used for consultation; however, they are susceptible to cyberattacks. Such ultrasound systems use random bits to protect patient information, which is vital to the stability of information-protecting systems used in ultrasound machines. The stability of the…
Authors not listed
With the ever-increasing demand for atomistic structures representative of real-life systems as well as the ad-vent of exascale computers, it has now become necessary and possible to use advanced global optimization (GO) techniques to intelligently sample the potential energy surface (PES). Given the previous studies…
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Metastable states and the conformational transitions in between them are key to understanding dynamical behaviour and function of large-scale molecular systems. By combining basic dimensionality reduction techniques with a state-of-the art approximation of the Koopman operator associated to molecular dynamics…