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Uncertainty driven active learning of coarse grained free ... - Nature
www.nature.com/articles/s41524-023-01183-5 Private View
This would allow for more rapid development of coarse grained models in materials screening settings. We emphasize that there is a tradeoff in single- and two-species representations for ...
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This would allow for more rapid development of coarse grained models in materials screening settings. We emphasize that there is a tradeoff in single- and two-species representations for ...
Enhancing Coarse-Grained Models through Machine Learning
pubs.acs.org/doi/10.1021/acs.jcim.4c00537 Private View
The primary steps, which coincide with key areas of method development, include developing first-pass coarse-grained models guided by exptl. results, performing numerous large-scale coarse-grained simulations, identifying important interactions that drive emergent behaviors, and finally reconnecting to the mol. scale by performing all-atom mol. dynamics simulations guided by the coarse-grained ...
The primary steps, which coincide with key areas of method development, include developing first-pass coarse-grained models guided by exptl. results, performing numerous large-scale coarse-grained simulations, identifying important interactions that drive emergent behaviors, and finally reconnecting to the mol. scale by performing all-atom mol. dynamics simulations guided by the coarse-grained ...
Structural Coarse-Graining via Multiobjective Optimization with ...
pubs.acs.org/doi/10.1021/acs.jctc.3c01348 Private View
In the realm of multiscale molecular simulations, structure-based coarse-graining is a prominent approach for creating efficient coarse-grained (CG) representations of soft matter systems, such as polymers. This involves optimizing CG interactions by matching static correlation functions of the corresponding degrees of freedom in all-atom (AA) models. Here, we present a versatile method ...
In the realm of multiscale molecular simulations, structure-based coarse-graining is a prominent approach for creating efficient coarse-grained (CG) representations of soft matter systems, such as polymers. This involves optimizing CG interactions by matching static correlation functions of the corresponding degrees of freedom in all-atom (AA) models. Here, we present a versatile method ...
Studying the mechanical behavior of a generic thermoplastic by means of ...
journals.sagepub.com/doi/full/10.1177/09673911231208590 Private View
In general, coarse graining is divided into bottom-up and top-down strategies. 21 The former establishes a structural mapping based on atomistic reference simulations and thus transfers the chemical and physical characteristics to the coarse-grained scale. 20 Bottom-up coarse graining typically suffers limited transferability to different thermodynamic states 21 and distorted dynamics. 22 On ...
In general, coarse graining is divided into bottom-up and top-down strategies. 21 The former establishes a structural mapping based on atomistic reference simulations and thus transfers the chemical and physical characteristics to the coarse-grained scale. 20 Bottom-up coarse graining typically suffers limited transferability to different thermodynamic states 21 and distorted dynamics. 22 On ...
Coarse-grained force field for ZIF-8: A study on adsorption, diffusion ...
pubs.aip.org/aip/jcp/article/160/20/204706/3294574/Coarse-grained-force-field... Private View
The coarse-graining (CG) of MOFs is a potential solution for pressing challenges in the dynamic of computational materials science. 37 Investigation of MOFs with CG force fields was initiated a decade ago. 38 Pioneering efforts ventured into exploring HKUST-1 through the lens of CG, unveiling profound insights into structural defects, stability, and the bulk modulus. 39,40 Later in 2020, Rogge ...
The coarse-graining (CG) of MOFs is a potential solution for pressing challenges in the dynamic of computational materials science. 37 Investigation of MOFs with CG force fields was initiated a decade ago. 38 Pioneering efforts ventured into exploring HKUST-1 through the lens of CG, unveiling profound insights into structural defects, stability, and the bulk modulus. 39,40 Later in 2020, Rogge ...
Robust Phototaxis by Harnessing Implicit ... - Wiley Online Library
onlinelibrary.wiley.com/doi/10.1002/adfm.202310932?af=R Private View
Advanced Functional Materials, part of the prestigious Advanced portfolio and a top-tier materials science journal, publishes outstanding research across the field. ... we implement a coarse-grained mass–spring model that qualitatively captures the system's behavior.
Advanced Functional Materials, part of the prestigious Advanced portfolio and a top-tier materials science journal, publishes outstanding research across the field. ... we implement a coarse-grained mass–spring model that qualitatively captures the system's behavior.
Phys. Rev. Lett. 132, 100403 (2024) - Systematic Coarse Graining of ...
journals.aps.org/prl/abstract/10.1103/PhysRevLett.132.100403 Private View
Condensed Matter, Materials & Applied Physics Quantum Information, Science & Technology Atomic, Molecular & Optical. ... 77 K, computed by HEOM with the conventional coarse-grained model. (f) BCFs of the full FMO (blue) and conventional coarse-grained (red) spectral densities at 77 K.
Condensed Matter, Materials & Applied Physics Quantum Information, Science & Technology Atomic, Molecular & Optical. ... 77 K, computed by HEOM with the conventional coarse-grained model. (f) BCFs of the full FMO (blue) and conventional coarse-grained (red) spectral densities at 77 K.
Coarse-grained crystal graph neural networks for reticular materials ...
paperswithcode.com/paper/coarse-grained-crystal-graph-neural-networks Private View
Coarse-grained crystal graph neural networks showed decent accuracy at low computational costs, making them a valuable alternative to omnipresent atomic-level algorithms. Moreover, the presented models can be successfully integrated into an inverse materials design pipeline as estimators of the objective function. Overall, the coarse-grained ...
Coarse-grained crystal graph neural networks showed decent accuracy at low computational costs, making them a valuable alternative to omnipresent atomic-level algorithms. Moreover, the presented models can be successfully integrated into an inverse materials design pipeline as estimators of the objective function. Overall, the coarse-grained ...
In situ neutron diffraction for analysing complex coarse-grained ...
www.researchgate.net/publication/372856056_In_situ_neutron_diffraction_for... Private View
(2023). 56, 1242–1251 Manuel Hinterstein et al. Neutron diffraction for coarse-grained materials 1243 Heinz Maier-Leibnitz Zentrum (MLZ) (Hoelzel et al. , 2012), D2B or D20 at the Institut Laue ...
(2023). 56, 1242–1251 Manuel Hinterstein et al. Neutron diffraction for coarse-grained materials 1243 Heinz Maier-Leibnitz Zentrum (MLZ) (Hoelzel et al. , 2012), D2B or D20 at the Institut Laue ...
Learning Collective Variables and Coarse Grained Models
www.imsi.institute/.../learning-collective-variables-and-coarse-grained-models Private View
Lightning Talks. Luke Evans, Model Misspecification and Collective Variables in Simulation-based inference for cryo-EM Matteo Carli, Nonparametric free energy estimation in high-dimensional CV spaces John Maier, Designing target-optimized coarse-grained representations for soft materials using attentive message-passing Xiaoou Cheng, The surprising efficiency of temporal difference learning for ...
Lightning Talks. Luke Evans, Model Misspecification and Collective Variables in Simulation-based inference for cryo-EM Matteo Carli, Nonparametric free energy estimation in high-dimensional CV spaces John Maier, Designing target-optimized coarse-grained representations for soft materials using attentive message-passing Xiaoou Cheng, The surprising efficiency of temporal difference learning for ...
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Ultrafine-Grained Materials | SpringerLink
link.springer.com/chapter/10.1007/978-3-031-31729-3_1 Private View
Ultrafine-grained (UFG) materials are a new class of metals and alloys characterized by a microstructure with grain sizes less than 1 μm and nanostructural features that provide advanced multifunctional properties. This chapter considers the underlying principles for the formation of UFG materials using severe plastic deformation (SPD) and ...
Ultrafine-grained (UFG) materials are a new class of metals and alloys characterized by a microstructure with grain sizes less than 1 μm and nanostructural features that provide advanced multifunctional properties. This chapter considers the underlying principles for the formation of UFG materials using severe plastic deformation (SPD) and ...
A state-dependent bounding surface model of coarse-grained materials ...
www.semanticscholar.org/paper/A-state-dependent-bounding-surface-model-of... Private View
@article{Chen2024ASB, title={A state-dependent bounding surface model of coarse-grained materials considering effect of initial grain size distribution}, author={Jiarui Chen and Chunshun Zhang and Congying Li and Chenhui Guan}, journal={Computers and Geotechnics}, year= {2024 ...
@article{Chen2024ASB, title={A state-dependent bounding surface model of coarse-grained materials considering effect of initial grain size distribution}, author={Jiarui Chen and Chunshun Zhang and Congying Li and Chenhui Guan}, journal={Computers and Geotechnics}, year= {2024 ...
CGeNArate: a sequence-dependent coarse-grained model of DNA for ...
academic.oup.com/nar/advance-article/doi/10.1093/nar/gkae444/7685160 Private View
Materials and methods. CGeNArate is intended to simulate duplex DNA, not extremely far from the equilibrium geometry ... Coarse-grained simulation of yeast gene YCL020W containing 1317 bp, and Mitochondrial DNA. (A, B) Time evolution of the radius of gyration ...
Materials and methods. CGeNArate is intended to simulate duplex DNA, not extremely far from the equilibrium geometry ... Coarse-grained simulation of yeast gene YCL020W containing 1317 bp, and Mitochondrial DNA. (A, B) Time evolution of the radius of gyration ...
Coarse-Grained Crystal Graph Neural Networks for Reticular Materials Design
www.semanticscholar.org/paper/Coarse-Grained-Crystal-Graph-Neural-Networks-for... Private View
A new way of representing materials is proposed, aiming to overcome the limitations of existing methods; the message passing is performed on the coarse-grained crystal graph that comprises molecular building units, which aims to challenge the prevailing atomic-centric perspective on reticular materials design. Reticular materials, including metal-organic frameworks and covalent organic ...
A new way of representing materials is proposed, aiming to overcome the limitations of existing methods; the message passing is performed on the coarse-grained crystal graph that comprises molecular building units, which aims to challenge the prevailing atomic-centric perspective on reticular materials design. Reticular materials, including metal-organic frameworks and covalent organic ...
Metals | Free Full-Text | Precipitation Thermodynamics in an Al ... - MDPI
www.mdpi.com/2075-4701/14/6/625 Private View
In order to gain insight into the influence of grain size on precipitation thermodynamics, bulk materials of coarse-grained (CG), ultrafine-grained (UFG) (with or without dislocations), and nanocrystalline (NC) 7075 Al alloy have been fabricated by solid solution treatment, equal-channel angular pressing (ECAP), or high-pressure torsion (HPT) processes. The precipitation behavior and the ...
In order to gain insight into the influence of grain size on precipitation thermodynamics, bulk materials of coarse-grained (CG), ultrafine-grained (UFG) (with or without dislocations), and nanocrystalline (NC) 7075 Al alloy have been fabricated by solid solution treatment, equal-channel angular pressing (ECAP), or high-pressure torsion (HPT) processes. The precipitation behavior and the ...
Materials | Free Full-Text | Enhanced Coarse-Grained WC-Co (Ce ...
www.mdpi.com/1996-1944/16/16/5506 Private View
The exploration of coarse-grained WC cemented carbide has become a research hotspot for its application in the fields of rock cutting and mining; a key issue is how to achieve uniform dispersion and densification of the sintered phase, as well as how to obtain better mechanical properties. In this paper, chemical co-precipitation, combined with hydrogen reduction, was adopted. CoCl2·6H2O and ...
The exploration of coarse-grained WC cemented carbide has become a research hotspot for its application in the fields of rock cutting and mining; a key issue is how to achieve uniform dispersion and densification of the sintered phase, as well as how to obtain better mechanical properties. In this paper, chemical co-precipitation, combined with hydrogen reduction, was adopted. CoCl2·6H2O and ...
Igneous Rocks - Types, Properties, and Examples
sciencenotes.org/igneous-rocks-types-properties-and-examples Private View
Phaneritic: Coarse-grained texture due to slow cooling (typical of plutonic rocks). Granite is a common example of a phaneritic igneous rock. This rock has large, visible crystals of minerals such as quartz, feldspar, and mica. Aphanitic: Fine-grained texture due to rapid cooling (typical of volcanic rocks).
Phaneritic: Coarse-grained texture due to slow cooling (typical of plutonic rocks). Granite is a common example of a phaneritic igneous rock. This rock has large, visible crystals of minerals such as quartz, feldspar, and mica. Aphanitic: Fine-grained texture due to rapid cooling (typical of volcanic rocks).
FUSU: A Multi-temporal-source Land Use Change Segmentation Dataset for ...
arxiv.org/pdf/2405.19055 Private View
FUSU: A Multi-temporal-source Land Use Change Segmentation Dataset for Fine-grained Urban Semantic Understanding Shuai Yuan1, Guancong Lin2, Lixian Zhang3, Runmin Dong4, Jinxiao Zhang4, Shuang Chen1, Juepeng Zheng2, Jie Wang5, and Haohuan Fu6 1The University of Hong Kong 2Sun Yat-Sen University, Zhuhai 3National Supercomputing Center, Shenzhen 4Tsinghua University
FUSU: A Multi-temporal-source Land Use Change Segmentation Dataset for Fine-grained Urban Semantic Understanding Shuai Yuan1, Guancong Lin2, Lixian Zhang3, Runmin Dong4, Jinxiao Zhang4, Shuang Chen1, Juepeng Zheng2, Jie Wang5, and Haohuan Fu6 1The University of Hong Kong 2Sun Yat-Sen University, Zhuhai 3National Supercomputing Center, Shenzhen 4Tsinghua University