12 papers · ranked by Valyu relevance
Krasimir Yordzhev
Some randomized algorithms, used to obtain a random n 2 × n 2 Sudoku matrix, where n is a natural number, is reviewed in this study. Below is described the set Πn of all (2n) × n matrices, consisting of elements of the set Zn = {1, 2, . . . , n}, such that every row is a permutation. It is proved that such matrices…
James Aspnes
| | Table of contents | | | ii | | --- | --- | --- | --- | --- | | | List of figures | | | xiv | | | List of tables | | | xv | | | List of algorithms | | | xvi | | | Preface | | | xvii | | 1 | | Randomized algorithms | | 1 | | | 1.1 | A trivial example | | 2 | | | 1.2 | Verifying polynomial identities | | 3 | | | 1.3 |…
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 …
Bruno Salezze Vieira, Eduardo Machado Silva, Antônio Augusto Chaves
Scheduling Authors: ['Bruno Salezze Vieira' 'Eduardo Machado Silva' 'Antônio Augusto Chaves'] Efficient surgery room scheduling is essential for hospital efficiency, patient satisfaction, and resource utilization. This study addresses this challenge by introducing a novel concept of Random-Key Optimizer (RKO)…
Nevin Brackett‐Rozinsky, Daniel Lemire
Pseudorandom values are often generated as 64-bit binary words. These random words need to be converted into ranged values without statistical bias. We present an efficient algorithm to generate multiple independent uniformlyrandom bounded integers from a single uniformly-random binary word, without any bias. In the…
Daniel Lemire
In simulations, probabilistic algorithms and statistical tests, we often generate random integers in an interval (e.g., [0,s)). For example, random integers in an interval are essential to the Fisher-Yates random shuffle. Consequently, popular languages like Java, Python, C++, Swift and Go include ranged random integer…
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…
James A. Bellamy
Randomness of binary sequences has been studied for a long time [1] and it continues to interest researchers because of the need to distinguish (in applicable situations) between randomness that has a classical basis from randomness that emerges out of quantum behavior. Random binary sequences are important not only in…
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…
Authors not listed
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…