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pro vyhledávání: '"Karls, Daniel S."'
Autor:
Shui, Zeren, Karypis, Petros, Karls, Daniel S., Wen, Mingjian, Manchanda, Saurav, Tadmor, Ellad B., Karypis, George
Citation intention Classification (CIC) tools classify citations by their intention (e.g., background, motivation) and assist readers in evaluating the contribution of scientific literature. Prior research has shown that pretrained language models (P
Externí odkaz:
http://arxiv.org/abs/2410.13332
Autor:
Waters, Brendon, Karls, Daniel S., Nikiforov, Ilia, Elliott, Ryan S., Tadmor, Ellad B., Runnels, Brandon
We present a systematic methodology, built within the Open Knowledgebase of Interatomic Models (OpenKIM) framework (https://openkim.org), for quantifying properties of grain boundaries (GBs) for arbitrary interatomic potentials (IPs), GB character, a
Externí odkaz:
http://arxiv.org/abs/2212.12081
Autor:
Shui, Zeren, Karls, Daniel S., Wen, Mingjian, Nikiforov, Ilia A., Tadmor, Ellad B., Karypis, George
For decades, atomistic modeling has played a crucial role in predicting the behavior of materials in numerous fields ranging from nanotechnology to drug discovery. The most accurate methods in this domain are rooted in first-principles quantum mechan
Externí odkaz:
http://arxiv.org/abs/2210.08047
Autor:
Kurniawan, Yonatan, Petrie, Cody L., Transtrum, Mark K., Tadmor, Ellad B., Elliott, Ryan S., Karls, Daniel S., Wen, Mingjian
Atomistic simulations are an important tool in materials modeling. Interatomic potentials (IPs) are at the heart of such molecular models, and the accuracy of a model's predictions depends strongly on the choice of IP. Uncertainty quantification (UQ)
Externí odkaz:
http://arxiv.org/abs/2206.00578
The Open Knowledgebase of Interatomic Models (OpenKIM) is an NSF Science Gateway that archives fully functional computer implementations of interatomic models (potentials and force fields) and simulation codes that use them to compute material proper
Externí odkaz:
http://arxiv.org/abs/2205.14507
Autor:
Kurniawan, Yonatan, Petrie, Cody L., Williams, Kinamo J., Transtrum, Mark K., Tadmor, Ellad B., Elliott, Ryan S., Karls, Daniel S., Wen, Mingjian
Publikováno v:
J. Chem. Phys. 156, 214103 (2022)
In this paper, we consider the problem of quantifying parametric uncertainty in classical empirical interatomic potentials (IPs) using both Bayesian (Markov Chain Monte Carlo) and frequentist (profile likelihood) methods. We interface these tools wit
Externí odkaz:
http://arxiv.org/abs/2112.10851
Autor:
Karls, Daniel S., Bierbaum, Matthew, Alemi, Alexander A., Elliott, Ryan S., Sethna, James P., Tadmor, Ellad B.
Publikováno v:
J. Chem. Phys. 153, 064104 (2020)
The Open Knowledgebase of Interatomic Models (OpenKIM) project is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simulations along with computational protocols to evaluate them. These pro
Externí odkaz:
http://arxiv.org/abs/2005.09062
Autor:
Waters, Brendon, Karls, Daniel S., Nikiforov, Ilia, Elliott, Ryan S., Tadmor, Ellad B., Runnels, Brandon
Publikováno v:
In Computational Materials Science 5 March 2023 220
Akademický článek
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Autor:
Kurniawan, Yonatan, Petrie, Cody L., Williams Jr., Kinamo J., Transtrum, Mark K., Tadmor, Ellad B., Elliott, Ryan S., Karls, Daniel S., Wen, Mingjian
Publikováno v:
Journal of Chemical Physics; 6/7/2022, Vol. 156 Issue 21, p1-21, 21p