12 papers · ranked by Valyu relevance
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…
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…
Manuel Penschuck
Shuffling is the process of rearranging a sequence of elements into a random order such that any permutation occurs with equal probability. It is an important building block in a plethora of techniques used in virtually all scientific areas. Consequently considerable work has been devoted to the design and…
Ruben Becker, Davide Cenzato, Sunghwan Kim, Bojana Kodric + 2 more
'Riccardo Maso' 'Nicola Prezza'] Wheeler automata were introduced in 2017 as a tool to generalize existing indexing and compression techniques based on the Burrows-Wheeler transform. Intuitively, an automaton is said to be Wheeler if there exists a total order on its states reflecting the natural co-lexicographic order…
Vincent Cicirello
This report presents algorithms for generating small random samples without replacement. It considers two cases. It presents an algorithm for sampling a pair of distinct integers, and an algorithm for sampling a triple of distinct integers. The worstcase runtime of both algorithms is constant, while the worstcase…
Emin Karayel
Derandomization techniques are often used within advanced randomized algorithms. In particular, pseudorandom objects, such as hash families and expander graphs, are key components of such algorithms, but their verification presents a challenge. This work shows how such algorithms can be expressed and verified 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…
Matthew Sigit
number generation? Authors: ['Matthew Sigit'] | 1. | Introduction | 2 | | --- | --- | --- | | 2. | Background Research | 5 | | | 2.1 Existing deficiencies in Java | 5 | | | 2.2 Multiple Pendulum Systems | 6 | | | 2.3 Quantifying Random: The NIST Statistical Test Suite | 9 | | | 2.4 Quantifying Resources | 10 | | 3. |…
Jonas Verhellen
Computer-assisted design of small molecules has experienced a resurgence in academic and indus- trial interest due to the widespread use of data-driven techniques such as deep generative models. While the ability to generate molecules that fulfill required chemical properties is encouraging, the use of deep learning…