Search · four archives
Search · four archives
4 papers · ranked by Valyu relevance
Authors not listed
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…
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…
Authors not listed
A multi-fidelity Monte Carlo framework for molecular dynamics simulations of the diffusion coefficient of liquid water is presented. The model hierarchy is constructed based on the size of the simulation box, taking advantage of the well-known size effects that simulations of the diffusion coefficient suffer from.…
Authors not listed
Machine olfaction—the artificial replication of the sense of smell—faces significant challenges due to the absence of large, standardized training datasets. Unlike vision, language, and audio models, which benefit from extensive corpora such as ImageNet, GLUE, and AudioSet, olfaction lacks scaled equivalents and…