10 papers · ranked by Valyu relevance
Sören Henning, Adriano Vogel, Esteban Pérez-Wohlfeil, Otmar Ertl + 1 more
Benchmarks and performance experiments are frequently conducted in cloud environments. However, their results are often treated with caution, as the presumed high variability of performance in the cloud raises concerns about reproducibility and credibility. In a recent study, we empirically quantified the impact of…
Célestin Eve, Gaël Varoquaux, Thomas Moreau
Modern machine learning progresses through empirical work, benchmarking new methods to evaluate relative performance. However, the statistical variability inherent to evaluation - exacerbated by the stochastic nature of many algorithms - often makes performance estimation unreliable due to the limited test samples…
Johan F. Hoorn
This paper introduces the correlation-of-divergency coefficient, c , a custom statistical measure designed to quantify the similarity of internal divergence patterns between two groups of values. Unlike conventional correlation coefficients such as Pearson or Spearman, which assess the association between paired…
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We report a new charge model and a new general small molecule force field. Here, we address the development and benchmarking of both the Open Force Field (OpenFF) AshGC charge model, as well as the Sage 2.3.0 small molecule force field for drug-like molecules. AshGC is a graph neural network-based method for efficient…
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Accurately measuring compound binding affinities is key to driving the pharmaceutical development process. Rigorous physics-based in silico approaches, particularly alchemical free energy methods, have become a gold standard tool for estimating compound affinity changes. Here we present the results of a large-scale…
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The initial formation of secondary aerosols, a large cause of uncertainty in modern radiative forcing modeling, can be simulated using quantum chemical methods. When based on quantum chemistry, the simulations have an exponential dependence on the free energy, requiring a high-accuracy description. In this study, we…
Adam Diamant
Authors are encouraged to submit new papers to INFORMS journals by means of a style file template, which includes the journal title. However, use of a template does not certify that the paper has been accepted for publication in the named journal. INFORMS journal templates are for the exclusive purpose of submitting to…
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The reaction H₂ + OH → H₂O + H is fundamental to hydrogen combustion, atmospheric chemistry, and energy systems. Despite numerous experimental studies, comprehensive statistical comparison with modern uncertainty quantification has been lacking. This study presents a systematic analysis of ten independent kinetic…
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The rapid growth of worldwide computing power has transformed in silico chemistry into a discipline that is integrated into the daily work of many chemists. Nowadays, researchers find it increasingly straightforward to predict a wide range of molecular properties and chemi- cal processes at reasonable computational…
Felipe de Sant'Anna Paixão, Joanna C. S. Santos, Paulo Anselmo da Mota Silveira Neto, Daniel Sadoc Menasche + 2 more
We study how security patches in highly configurable C/C++ systems map onto the space of compile-time variants. We formalize the Vulnerability Impact Condition (VIC) - a Boolean predicate over configuration options that denotes all variants that contained the original flaw - and introduce PatchLens, a purely static…