Zobrazeno 1 - 10
of 193
pro vyhledávání: '"Lubbers, Nicholas"'
Autor:
Shinkle, Emily, Pachalieva, Aleksandra, Bahl, Riti, Matin, Sakib, Gifford, Brendan, Craven, Galen T., Lubbers, Nicholas
Coarse-graining is a molecular modeling technique in which an atomistic system is represented in a simplified fashion that retains the most significant system features that contribute to a target output, while removing the degrees of freedom that are
Externí odkaz:
http://arxiv.org/abs/2406.12112
Autor:
Santos, Javier E., Marcato, Agnese, Kang, Qinjun, Mehana, Mohamed, O'Malley, Daniel, Viswanathan, Hari, Lubbers, Nicholas
Modeling effective transport properties of 3D porous media, such as permeability, at multiple scales is challenging as a result of the combined complexity of the pore structures and fluid physics - in particular, confinement effects which vary across
Externí odkaz:
http://arxiv.org/abs/2310.14298
Autor:
Matin, Sakib, Allen, Alice, Smith, Justin S., Lubbers, Nicholas, Jadrich, Ryan B., Messerly, Richard A., Nebgen, Benjamin T., Li, Ying Wai, Tretiak, Sergei, Barros, Kipton
Methodologies for training machine learning potentials (MLPs) to quantum-mechanical simulation data have recently seen tremendous progress. Experimental data has a very different character than simulated data, and most MLP training procedures cannot
Externí odkaz:
http://arxiv.org/abs/2307.04712
Autor:
Allen, Alice E. A., Lubbers, Nicholas, Matin, Sakib, Smith, Justin, Messerly, Richard, Tretiak, Sergei, Barros, Kipton
The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable to leverag
Externí odkaz:
http://arxiv.org/abs/2307.04012
A light-matter hybrid quasiparticle, called a polariton, is formed when molecules are strongly coupled to an optical cavity. Recent experiments have shown that polariton chemistry can manipulate chemical reactions. Polariton chemistry is a collective
Externí odkaz:
http://arxiv.org/abs/2306.02523
Typical generative diffusion models rely on a Gaussian diffusion process for training the backward transformations, which can then be used to generate samples from Gaussian noise. However, real world data often takes place in discrete-state spaces, i
Externí odkaz:
http://arxiv.org/abs/2305.11089
Highly energetic electron-hole pairs (hot carriers) formed from plasmon decay in metallic nanostructures promise sustainable pathways for energy-harvesting devices. However, efficient collection before thermalization remains an obstacle for realizati
Externí odkaz:
http://arxiv.org/abs/2303.04318
Autor:
Kulichenko, Maksim, Barros, Kipton, Lubbers, Nicholas, Fedik, Nikita, Zhou, Guoqing, Tretiak, Sergei, Nebgen, Benjamin, Niklasson, Anders M. N.
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) in its most recent shadow potential energy version has been implemented in the semiempirical PyTorch-based software PySeQM. The implementation includes finite electronic temperatures,
Externí odkaz:
http://arxiv.org/abs/2303.00689
Autor:
Chigaev, Michael, Smith, Justin S., Anaya, Steven, Nebgen, Benjamin, Bettencourt, Matthew, Barros, Kipton, Lubbers, Nicholas
Atomistic machine learning focuses on the creation of models which obey fundamental symmetries of atomistic configurations, such as permutation, translation, and rotation invariances. In many of these schemes, translation and rotation invariance are
Externí odkaz:
http://arxiv.org/abs/2212.03195
Autor:
Karra, Satish, Mehana, Mohamed, Lubbers, Nicholas, Chen, Yu, Diaw, Abdourahmane, Santos, Javier E., Pachalieva, Aleksandra, Pavel, Robert S., Haack, Jeffrey R., McKerns, Michael, Junghans, Christoph, Kang, Qinjun, Livescu, Daniel, Germann, Timothy C., Viswanathan, Hari S.
Publikováno v:
Sci. Rep. 13, 16262 (2023)
Throughout computational science, there is a growing need to utilize the continual improvements in raw computational horsepower to achieve greater physical fidelity through scale-bridging over brute-force increases in the number of mesh elements. For
Externí odkaz:
http://arxiv.org/abs/2209.09811