Search · four archives
Search · four archives
11 papers · ranked by Valyu relevance
Dilip Rijal, Vladislav Vasilyev, Feng Wang
Sustainable aviation fuels (SAFs) are crucial for addressing carbon emissions in the aviation industry. With a focus on SAFs, the research aims to establish a quantitative structure-property relationship for polycyclic hydrocarbons (PCHCs) and their net heat of combustion (NHOC) using the innovative approach of machine…
Markus Ekvall, Michael Höhle, Lukas Käll
Permutation tests offer a straight forward framework to assess the significance of differences in sample statistics. A significant advantage of permutation tests are the relatively few assumptions about the distribution of the test statistic are needed, as they rely on the assumption of exchangeability of the group…
Brandon Walker, Nathan Miller, Brett Yang, Dhatri V. L. Penna + 15 more
Rapid generation and evaluation of diverse synthesis pathways play a critical role in exploring a broader chemical space and identifying potent drug candidates. Drug discovery often relies on laborintensive manual processes for retro synthetic route finding, resulting in challenges related to scalability and…
Authors not listed
Computer-Assisted Synthesis Programs are increasingly employed by organic chemists. Often, these tools combine neural networks for policy prediction with heuristic search algorithms. We propose two novel enhancements, which we call eUCT and dUCT, to the Monte Carlo tree search (MCTS) algorithm. The enhancements were…
Authors not listed
The ongoing threat of global warming necessitates a shift towards clean energy sources to meet rising demands while reducing carbon emissions. Polymer electrolyte fuel cells (PEFCs) represent a promising technology for both mobile and stationary applications but their poor operational lifetimes and frequent faults are…
Massimiliano Grassi, Nadine Rouleaux, Daniela Caldirola, David Loewenstein + 3 more
Despite the increasing availability in brain health related data, clinically translatable methods to predict the conversion from Mild Cognitive Impairment (MCI) to Alzheimer’s disease (AD) are still lacking. Although MCI typically precedes AD, only a fraction of 20-40% of MCI individuals will progress to dementia…
Lukas Forer, Sebastian Schönherr
The workflow management system Nextflow builds together with the nf-core community an essential ecosystem in Bioinformatics. However, ensuring the correctness and reliability of large and complex pipelines is challenging, since a unified and automated unit-style testing framework specific to Nextflow is still missing.…
Gang Wu, Ron C. Anafi, Michael E. Hughes, Karl Kornacker + 1 more
Detecting periodicity in large scale data remains a challenge. Different algorithms offer strengths and weaknesses in statistical power, sensitivity to outliers, ease of use, and sampling requirements. While efforts have been made to identify best of breed algorithms, relatively little research has gone into…
Mehmet Aziz Yirik, Maria Sorokina, Christoph Steinbeck
The generation of constitutional isomer chemical spaces has been a subject of cheminformatics since the early 1960s, with applications in structure elucidation and elsewhere. In order to perform such a generation efficiently, exhaustively and isomorphism-free, the structure generator needs to ensure the building of…
David Brust, Johannes J. Brust
Grouping samples with low prevalence of positives into pools and testing these pools can achieve considerable savings in testing resources compared with individual testing in the context of COVID-19. We review published pooling matrices, which encode the assignment of samples into pools and describe decoding…
Tommaso Tosato, Gustavo Rohenkohl, Jarrod Robert Dowdall, Pascal Fries
Several recent studies investigated the rhythmic nature of cognitive processes that lead to perception and behavioral report. These studies used different methods, and there has not yet been an agreement on a general standard. Here, we present a way to test and quantitatively compare these methods. We simulated…