13 papers · ranked by Valyu relevance
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…
Marius Pachitariu, Lin Zhong, Alexa Gracias, Amanda Minisi + 2 more
Artificial neural networks learn faster if they are initialized well. Good initializations can generate high-dimensional macroscopic dynamics with long timescales. It is not known if biological neural networks have similar properties. Here we show that the eigenvalue spectrum and dynamical properties of large-scale…
Abiy Tasissa, Rongjie Lai, Chunyu Wang
The problem of finding the configuration of points given partial information on pairwise inter-point distances, the Euclidean distance geometry problem, appears in multiple applications. In this paper, we propose an approach that integrates homology modeling and a nonconvex distance geometry algorithm for the protein…
Tomáš Flouri, Kassian Kobert, Torbjørn Rognes, Alexandros Stamatakis
Pairwise sequence alignment is perhaps the most fundamental bioinformatics operation. An optimal global alignment algorithm was described in 1970 by Needleman and Wunsch. In 1982 Gotoh presented an improved algorithm with lower time complexity. Gotoh’s algorithm is frequently cited (1447 citations, Google Scholar, May…
Neha Vinayak, Shandar Ahmad
A multi-layer perceptron (MLP) consists of a number of forward-connected weights (W_ijk_) from each feeding layer node (n_ij_) to the many initially equivalent nodes (n_i+1,k_) in the next layer. Exact a priori order and search space of these weights (W_ijk_) is random and prone to redundancy, irreproducibility and…
Mohammed Baragilly, Brian H Willis
Meta-analysis may be used to summarise a test’s accuracy. Often the sensitivity and specificity are the measures of interest and as these are correlated a bivariate random effects model is commonly used to fit the data. This model has five parameters and it may be optimised using a Newton-Raphson based algorithm…
Authors not listed
Data-driven approaches offer great potential for accelerating ab initio electronic structure calculations of molecules and materials but their transferability is often limited due to the vast amount of data needed for training, including when addressing the need to fine-tune universal models for each specific system to…
Authors not listed
Quantum mechanics/molecular mechanics (QM/MM) simulations are crucial for understanding enzymatic reactions, but their accuracy depends heavily on the quantum-mechanical method used. Semiempirical methods offer computational efficiency but often struggle with accuracy in complex systems. This work presents a novel…
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This study presents a novel application of Multi-Objective Bayesian Optimization (MOBO) to enhance the formulation of flame-retardant polypropylene (PP) composites. Our goal was to optimize the chemical composition of intumescent polypropylene (PP) formulations by maximizing the Limiting Oxygen Index (LOI) and…
Fabio F. de Oliveira, Leonardo A. Dias, Marcelo A. C. Fernandes
In bioinformatics, alignment is an essential technique for finding similarities between biological sequences. Usually, the alignment is performed with the Smith-Waterman (SW) algorithm, a well-known sequence alignment technique of high-level precision based on dynamic programming. However, given the massive data volume…
Koichi Miyamoto, Naoki Yamamoto, Yasubumi Sakakibara
We propose two quantum algorithms for a problem in bioinformatics, position weight matrix (PWM) matching, which aims to find segments (sequence motifs) in a biological sequence such as DNA and protein that have high scores defined by the PWM and are thus of informational importance related to biological function. The…
Nikolai Baudis, Pierre Barbera, Sebastian Graf, Sarah Lutteropp + 3 more
In the context of a master level programming practical at the computer science department of the Karlsruhe Institute of Technology, we developed and make available two independent and highly optimized open-source implementations for the pair-wise statistical alignment model, also known as TKF91, that was developed by…
Andre KY Low, Flore Mekki-Berrada, Aleksandr Ostudin, Jiaxun Xie + 7 more
The development of automated high-throughput experimental platforms has enabled fast sampling of high-dimensional decision spaces. To reach target properties efficiently, these platforms are increasingly paired with intelligent experimental design. When solving optimization problems, Bayesian-based optimizers are often…