Zobrazeno 1 - 10
of 2 733
pro vyhledávání: '"Beyerle A"'
Autor:
Beyerle, Eric R., Tiwary, Pratyush
Contemporary work implies generative machine learning models are capable of learning the phase behavior in condensed matter systems such as the Ising model. In this Letter, we utilize a score-based modeling procedure called Thermodynamic Maps to desc
Externí odkaz:
http://arxiv.org/abs/2410.21034
Markov state models (MSMs) are valuable for studying dynamics of protein conformational changes via statistical analysis of molecular dynamics (MD) simulations. In MSMs, the complex configuration space is coarse-grained into conformational states, wi
Externí odkaz:
http://arxiv.org/abs/2404.02856
Thermodynamically Optimized Machine-learned Reaction Coordinates for Hydrophobic Ligand Dissociation
Autor:
Beyerle, Eric, Tiwary, Pratyush
Ligand unbinding is mediated by the free energy change, which has intertwined contributions from both energy and entropy. It is important but not easy to quantify their individual contributions. We model hydrophobic ligand unbinding for two systems,
Externí odkaz:
http://arxiv.org/abs/2310.03819
Autor:
Choudhary, Kamal, Wines, Daniel, Li, Kangming, Garrity, Kevin F., Gupta, Vishu, Romero, Aldo H., Krogel, Jaron T., Saritas, Kayahan, Fuhr, Addis, Ganesh, Panchapakesan, Kent, Paul R. C., Yan, Keqiang, Lin, Yuchao, Ji, Shuiwang, Blaiszik, Ben, Reiser, Patrick, Friederich, Pascal, Agrawal, Ankit, Tiwary, Pratyush, Beyerle, Eric, Minch, Peter, Rhone, Trevor David, Takeuchi, Ichiro, Wexler, Robert B., Mannodi-Kanakkithodi, Arun, Ertekin, Elif, Mishra, Avanish, Mathew, Nithin, Baird, Sterling G., Wood, Mitchell, Rohskopf, Andrew Dale, Hattrick-Simpers, Jason, Wang, Shih-Han, Achenie, Luke E. K., Xin, Hongliang, Williams, Maureen, Biacchi, Adam J., Tavazza, Francesca
Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leade
Externí odkaz:
http://arxiv.org/abs/2306.11688
Autor:
Martina Messmer, Sandra Eckert, Amor Torre-Marin Rando, Mark Snethlage, Santos J. González-Rojí, Kaspar Hurni, Urs Beyerle, Andreas Hemp, Staline Kibet, Thomas F. Stocker
Publikováno v:
Communications Earth & Environment, Vol 5, Iss 1, Pp 1-12 (2024)
Abstract Grassland landscapes are important ecosystems in East Africa, providing habitat and grazing grounds for wildlife and livestock and supporting pastoralism, an essential part of the agricultural sector. Since future grassland availability dire
Externí odkaz:
https://doaj.org/article/0b5dddab419f471280f6b975b86439a4
With the advent of faster computer processors and especially graphics processing units (GPUs) over the last few decades, the use of data-intensive machine learning (ML) and artificial intelligence (AI) has increased greatly, and the study of crystal
Externí odkaz:
http://arxiv.org/abs/2304.13815
Autor:
Kamal Choudhary, Daniel Wines, Kangming Li, Kevin F. Garrity, Vishu Gupta, Aldo H. Romero, Jaron T. Krogel, Kayahan Saritas, Addis Fuhr, Panchapakesan Ganesh, Paul R. C. Kent, Keqiang Yan, Yuchao Lin, Shuiwang Ji, Ben Blaiszik, Patrick Reiser, Pascal Friederich, Ankit Agrawal, Pratyush Tiwary, Eric Beyerle, Peter Minch, Trevor David Rhone, Ichiro Takeuchi, Robert B. Wexler, Arun Mannodi-Kanakkithodi, Elif Ertekin, Avanish Mishra, Nithin Mathew, Mitchell Wood, Andrew Dale Rohskopf, Jason Hattrick-Simpers, Shih-Han Wang, Luke E. K. Achenie, Hongliang Xin, Maureen Williams, Adam J. Biacchi, Francesca Tavazza
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-17 (2024)
Abstract Lack of rigorous reproducibility and validation are significant hurdles for scientific development across many fields. Materials science, in particular, encompasses a variety of experimental and theoretical approaches that require careful be
Externí odkaz:
https://doaj.org/article/dd95e89a6ffb48b6b7fe3dd56910340f
Crystal nucleation is relevant across the domains of fundamental and applied sciences. However, in many cases its mechanism remains unclear due to a lack of temporal or spatial resolution. To gain insights to the molecular details of nucleation, some
Externí odkaz:
http://arxiv.org/abs/2210.04822
When examining dynamics occurring at non-zero temperatures, both energy and entropy must be taken into account while describing activated barrier crossing events. Furthermore, good reaction coordinates need to be constructed to describe different met
Externí odkaz:
http://arxiv.org/abs/2203.07560
Autor:
Beyerle, Eric, Guenza, Marina
Molecular Dynamics (MD) simulations of proteins implicitly contain the information connecting the atomistic molecular structure and proteins' biologically relevant motion, where large-scale fluctuations are deemed to guide folding and function. In th
Externí odkaz:
http://arxiv.org/abs/2112.13171