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How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms20citations
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Protonation Dynamics of Confined Ethanol–Water Mixtures in H-ZSM-5 from Machine Learning-Driven Metadynamics2025 SSRN Electronic Journal preprint Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access
Princy Jarngal, Benjamin A. Jackson, Simuck F. Yuk, Difan Zhang, Mal‐Soon Lee, Maria Cristina Menziani, +3 more
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Protonation dynamics of confined ethanol–water mixtures in H-ZSM-5 from machine learning-driven metadynamics2026 Journal of Catalysis article Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access
Princy Jarngal, Benjamin A. Jackson, Simuck F. Yuk, Difan Zhang, Mal‐Soon Lee, Maria Cristina Menziani, +3 more
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Online Identification of Dynamic Characteristics for Machine Tool Digital Twin2021 Proceedings of International Conference on Leading Edge Manufacturing in 21st century LEM21 conference-paper Engineering Advanced machining processes and optimization Open access
Tomoya FUJITA, Tiandong Xi, Sebastian Kehne, Marcel Fey, Christian Brecher
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SALTED: a symmetry-adapted machine-learning program for predicting electron-densities in molecules and materials2026 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access
Zekun Lou, Alan M. Lewis, T. Bernhard, Lukas Seifert, Agustin Salcedo, Florian Kleemiss, +2 more
0citations