---
_id: '12912'
abstract:
- lang: eng
text: The chemical potential of adsorbed or confined fluids provides insight into
their unique thermodynamic properties and determines adsorption isotherms. However,
it is often difficult to compute this quantity from atomistic simulations using
existing statistical mechanical methods. We introduce a computational framework
that utilizes static structure factors, thermodynamic integration, and free energy
perturbation for calculating the absolute chemical potential of fluids. For demonstration,
we apply the method to compute the adsorption isotherms of carbon dioxide in a
metal-organic framework and water in carbon nanotubes.
acknowledgement: We thank Aleks Reinhardt and Daan Frenkel for their insightful comments
and suggestions on the article. B.C. acknowledges the resources provided by the
Cambridge Tier-2 system operated by the University of Cambridge Research Computing
Service funded by EPSRC Tier-2 capital Grant No. EP/P020259/1.
article_number: '161101 '
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Rochus
full_name: Schmid, Rochus
last_name: Schmid
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Schmid R, Cheng B. Computing chemical potentials of adsorbed or confined fluids.
The Journal of Chemical Physics. 2023;158(16). doi:10.1063/5.0146711
apa: Schmid, R., & Cheng, B. (2023). Computing chemical potentials of adsorbed
or confined fluids. The Journal of Chemical Physics. AIP Publishing. https://doi.org/10.1063/5.0146711
chicago: Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed
or Confined Fluids.” The Journal of Chemical Physics. AIP Publishing, 2023.
https://doi.org/10.1063/5.0146711.
ieee: R. Schmid and B. Cheng, “Computing chemical potentials of adsorbed or confined
fluids,” The Journal of Chemical Physics, vol. 158, no. 16. AIP Publishing,
2023.
ista: Schmid R, Cheng B. 2023. Computing chemical potentials of adsorbed or confined
fluids. The Journal of Chemical Physics. 158(16), 161101.
mla: Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed
or Confined Fluids.” The Journal of Chemical Physics, vol. 158, no. 16,
161101, AIP Publishing, 2023, doi:10.1063/5.0146711.
short: R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: Additional simulation details are provided in the supplementary
material. All Python scripts and simulation input files generated for the study
are in the supplementary material repository at https://github.com/BingqingCheng/mu-adsorption.
Scripts for the S0 analysis are at https://github.com/BingqingCheng/S0.
date_created: 2023-05-07T22:01:03Z
date_published: 2023-04-24T00:00:00Z
date_updated: 2026-08-07T10:55:19Z
day: '24'
ddc:
- '540'
department:
- _id: BiCh
doi: 10.1063/5.0146711
external_id:
arxiv:
- '2302.01297'
isi:
- '001010676000010'
pmid:
- '37093149'
file:
- access_level: open_access
checksum: 4ab8c965f2fa4e17920bfa846847f137
content_type: application/pdf
creator: dernst
date_created: 2023-05-08T07:44:49Z
date_updated: 2023-05-08T07:44:49Z
file_id: '12918'
file_name: 2023_JourChemicalPhysics_Schmid.pdf
file_size: 6499468
relation: main_file
success: 1
file_date_updated: 2023-05-08T07:44:49Z
has_accepted_license: '1'
intvolume: ' 158'
isi: 1
issue: '16'
language:
- iso: eng
month: '04'
oa: 1
oa_version: Published Version
pmid: 1
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
related_material:
link:
- relation: software
url: https://github.com/BingqingCheng/mu-adsorption
- relation: software
url: https://github.com/BingqingCheng/S0
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Computing chemical potentials of adsorbed or confined fluids
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 158
year: '2023'
...
---
_id: '12879'
abstract:
- lang: eng
text: Machine learning (ML) has been widely applied to chemical property prediction,
most prominently for the energies and forces in molecules and materials. The strong
interest in predicting energies in particular has led to a ‘local energy’-based
paradigm for modern atomistic ML models, which ensures size-extensivity and a
linear scaling of computational cost with system size. However, many electronic
properties (such as excitation energies or ionization energies) do not necessarily
scale linearly with system size and may even be spatially localized. Using size-extensive
models in these cases can lead to large errors. In this work, we explore different
strategies for learning intensive and localized properties, using HOMO energies
in organic molecules as a representative test case. In particular, we analyze
the pooling functions that atomistic neural networks use to predict molecular
properties, and suggest an orbital weighted average (OWA) approach that enables
the accurate prediction of orbital energies and locations.
acknowledgement: KC acknowledges funding from the China Scholarship Council. KC is
grateful for the TUM graduate school finance support to visit Bingqing Cheng's group
in IST for two months. We also thankfully acknowledge computational resources provided
by the MPCDF Supercomputing Centre.
article_processing_charge: No
article_type: original
author:
- first_name: Ke
full_name: Chen, Ke
id: c636c5ca-e8b8-11ed-b2d4-cc2c37613a8d
last_name: Chen
- first_name: Christian
full_name: Kunkel, Christian
last_name: Kunkel
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
- first_name: Karsten
full_name: Reuter, Karsten
last_name: Reuter
- first_name: Johannes T.
full_name: Margraf, Johannes T.
last_name: Margraf
citation:
ama: Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. Physics-inspired machine learning
of localized intensive properties. Chemical Science. 2023. doi:10.1039/d3sc00841j
apa: Chen, K., Kunkel, C., Cheng, B., Reuter, K., & Margraf, J. T. (2023). Physics-inspired
machine learning of localized intensive properties. Chemical Science. Royal
Society of Chemistry. https://doi.org/10.1039/d3sc00841j
chicago: Chen, Ke, Christian Kunkel, Bingqing Cheng, Karsten Reuter, and Johannes
T. Margraf. “Physics-Inspired Machine Learning of Localized Intensive Properties.”
Chemical Science. Royal Society of Chemistry, 2023. https://doi.org/10.1039/d3sc00841j.
ieee: K. Chen, C. Kunkel, B. Cheng, K. Reuter, and J. T. Margraf, “Physics-inspired
machine learning of localized intensive properties,” Chemical Science.
Royal Society of Chemistry, 2023.
ista: Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. 2023. Physics-inspired machine
learning of localized intensive properties. Chemical Science.
mla: Chen, Ke, et al. “Physics-Inspired Machine Learning of Localized Intensive
Properties.” Chemical Science, Royal Society of Chemistry, 2023, doi:10.1039/d3sc00841j.
short: K. Chen, C. Kunkel, B. Cheng, K. Reuter, J.T. Margraf, Chemical Science (2023).
das_tickbox: '1'
dataavailabilitystatement: Data and code for this paper are publicly available at
https://gitlab.mpcdf.mpg.de/kchen/localized-intensive-property-prediciton.git.
date_created: 2023-04-30T22:01:06Z
date_published: 2023-04-10T00:00:00Z
date_updated: 2026-08-07T10:53:37Z
day: '10'
ddc:
- '000'
- '540'
department:
- _id: BiCh
doi: 10.1039/d3sc00841j
external_id:
isi:
- '000971508100001'
file:
- access_level: open_access
checksum: 5eeec69a51e192dcd94b955d84423836
content_type: application/pdf
creator: dernst
date_created: 2023-05-02T07:17:05Z
date_updated: 2023-05-02T07:17:05Z
file_id: '12883'
file_name: 2023_ChemialScience_Chen.pdf
file_size: 1515446
relation: main_file
success: 1
file_date_updated: 2023-05-02T07:17:05Z
has_accepted_license: '1'
isi: 1
language:
- iso: eng
license: https://creativecommons.org/licenses/by/3.0/
month: '04'
oa: 1
oa_version: Published Version
publication: Chemical Science
publication_identifier:
eissn:
- 2041-6539
issn:
- 2041-6520
publication_status: published
publisher: Royal Society of Chemistry
quality_controlled: '1'
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Physics-inspired machine learning of localized intensive properties
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/3.0/legalcode
name: Creative Commons Attribution 3.0 Unported (CC BY 3.0)
short: CC BY (3.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
year: '2023'
...
---
_id: '14425'
abstract:
- lang: eng
text: 'Water adsorption and dissociation processes on pristine low-index TiO2 interfaces
are important but poorly understood outside the well-studied anatase (101) and
rutile (110). To understand these, we construct three sets of machine learning
potentials that are simultaneously applicable to various TiO2 surfaces, based
on three density-functional-theory approximations. Here we show the water dissociation
free energies on seven pristine TiO2 surfaces, and predict that anatase (100),
anatase (110), rutile (001), and rutile (011) favor water dissociation, anatase
(101) and rutile (100) have mostly molecular adsorption, while the simulations
of rutile (110) sensitively depend on the slab thickness and molecular adsorption
is preferred with thick slabs. Moreover, using an automated algorithm, we reveal
that these surfaces follow different types of atomistic mechanisms for proton
transfer and water dissociation: one-step, two-step, or both. These mechanisms
can be rationalized based on the arrangements of water molecules on the different
surfaces. Our finding thus demonstrates that the different pristine TiO2 surfaces
react with water in distinct ways, and cannot be represented using just the low-energy
anatase (101) and rutile (110) surfaces.'
acknowledgement: F.S., J.H., and B.C. thank the Swiss National Supercomputing Centre
(CSCS) for the generous allocation of CPU hours via production project s1108 at
the Piz Daint supercomputer. B.C. acknowledges resources provided by the Cambridge
Tier-2 system operated by the University of Cambridge Research Computing Service
funded by EPSRC Tier-2 capital grant EP/P020259/1. J.C. acknowledges the Beijing
Natural Science Foundation for support under grant No. JQ22001. F.S., and J.H. thank
the Swiss Platform for Advanced Scientific Computing (PASC) via the 2021-2024 “Ab
Initio Molecular Dynamics at the Exa-Scale” project. This project has received funding
from the European Union’s Horizon 2020 research and innovation programme under the
Marie Skłodowska-Curie grant agreement No 101034413.
article_number: '6131'
article_processing_charge: Yes
article_type: original
arxiv: 1
author:
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Felix
full_name: Wodaczek, Felix
id: 8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e
last_name: Wodaczek
orcid: 0009-0000-1457-795X
- first_name: Keyang
full_name: Liu, Keyang
last_name: Liu
- first_name: Frederick
full_name: Stein, Frederick
last_name: Stein
- first_name: Jürg
full_name: Hutter, Jürg
last_name: Hutter
- first_name: Ji
full_name: Chen, Ji
last_name: Chen
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Zeng Z, Wodaczek F, Liu K, et al. Mechanistic insight on water dissociation
on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations.
Nature Communications. 2023;14. doi:10.1038/s41467-023-41865-8
apa: Zeng, Z., Wodaczek, F., Liu, K., Stein, F., Hutter, J., Chen, J., & Cheng,
B. (2023). Mechanistic insight on water dissociation on pristine low-index TiO2
surfaces from machine learning molecular dynamics simulations. Nature Communications.
Springer Nature. https://doi.org/10.1038/s41467-023-41865-8
chicago: Zeng, Zezhu, Felix Wodaczek, Keyang Liu, Frederick Stein, Jürg Hutter,
Ji Chen, and Bingqing Cheng. “Mechanistic Insight on Water Dissociation on Pristine
Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.”
Nature Communications. Springer Nature, 2023. https://doi.org/10.1038/s41467-023-41865-8.
ieee: Z. Zeng et al., “Mechanistic insight on water dissociation on pristine
low-index TiO2 surfaces from machine learning molecular dynamics simulations,”
Nature Communications, vol. 14. Springer Nature, 2023.
ista: Zeng Z, Wodaczek F, Liu K, Stein F, Hutter J, Chen J, Cheng B. 2023. Mechanistic
insight on water dissociation on pristine low-index TiO2 surfaces from machine
learning molecular dynamics simulations. Nature Communications. 14, 6131.
mla: Zeng, Zezhu, et al. “Mechanistic Insight on Water Dissociation on Pristine
Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.”
Nature Communications, vol. 14, 6131, Springer Nature, 2023, doi:10.1038/s41467-023-41865-8.
short: Z. Zeng, F. Wodaczek, K. Liu, F. Stein, J. Hutter, J. Chen, B. Cheng, Nature
Communications 14 (2023).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: "The machine learning potentials, training sets, sample
DFT and metadynamics input files, PYTHON data analysis scripts and other necessary
source data files generated for this study are available in the SI repository (https://github.com/BingqingCheng/TiO2-water)
see ref 58.\r\n58. Zeng, Z. et al. Source data for Mechanistic insight on water
dissociation on pristine low-index TiO2 surfaces from machine learning molecular
dynamics simulations, Zenodo, https://zenodo.org/record/8301965 (2023)."
date_created: 2023-10-15T22:01:10Z
date_published: 2023-10-02T00:00:00Z
date_updated: 2026-08-07T11:00:29Z
day: '02'
ddc:
- '540'
- '000'
department:
- _id: BiCh
- _id: GradSch
doi: 10.1038/s41467-023-41865-8
ec_funded: 1
external_id:
arxiv:
- '2303.07433'
isi:
- '001084354900008'
pmid:
- '37783698'
file:
- access_level: open_access
checksum: 7d1dffd36b672ec679f08f70ce79da87
content_type: application/pdf
creator: dernst
date_created: 2023-10-16T07:34:49Z
date_updated: 2023-10-16T07:34:49Z
file_id: '14432'
file_name: 2023_NatureComm_Zeng.pdf
file_size: 3194116
relation: main_file
success: 1
file_date_updated: 2023-10-16T07:34:49Z
has_accepted_license: '1'
intvolume: ' 14'
isi: 1
language:
- iso: eng
month: '10'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: Nature Communications
publication_identifier:
eissn:
- 2041-1723
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
related_material:
link:
- relation: software
url: https://github.com/BingqingCheng/TiO2-water
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces
from machine learning molecular dynamics simulations
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 14
year: '2023'
...
---
_id: '14603'
abstract:
- lang: eng
text: Computing the solubility of crystals in a solvent using atomistic simulations
is notoriously challenging due to the complexities and convergence issues associated
with free-energy methods, as well as the slow equilibration in direct-coexistence
simulations. This paper introduces a molecular-dynamics workflow that simplifies
and robustly computes the solubility of molecular or ionic crystals. This method
is considerably more straightforward than the state-of-the-art, as we have streamlined
and optimised each step of the process. Specifically, we calculate the chemical
potential of the crystal using the gas-phase molecule as a reference state, and
employ the S0 method to determine the concentration dependence of the chemical
potential of the solute. We use this workflow to predict the solubilities of sodium
chloride in water, urea polymorphs in water, and paracetamol polymorphs in both
water and ethanol. Our findings indicate that the predicted solubility is sensitive
to the chosen potential energy surface. Furthermore, we note that the harmonic
approximation often fails for both molecular crystals and gas molecules at or
above room temperature, and that the assumption of an ideal solution becomes less
valid for highly soluble substances.
acknowledgement: A.R. and B.C. acknowledge resources provided by the Cambridge Tier-2
system operated by the University of Cambridge Research Computing Service funded
by EPSRC Tier-2 capital Grant No. EP/P020259/1. P.Y.C. acknowledges support from
the Ernest Oppenheimer Fund and the Winton Programme for the Physics of Sustainability.
article_number: '184110'
article_processing_charge: Yes (in subscription journal)
article_type: original
arxiv: 1
author:
- first_name: Aleks
full_name: Reinhardt, Aleks
last_name: Reinhardt
- first_name: Pin Yu
full_name: Chew, Pin Yu
last_name: Chew
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Reinhardt A, Chew PY, Cheng B. A streamlined molecular-dynamics workflow for
computing solubilities of molecular and ionic crystals. Journal of Chemical
Physics. 2023;159(18). doi:10.1063/5.0173341
apa: Reinhardt, A., Chew, P. Y., & Cheng, B. (2023). A streamlined molecular-dynamics
workflow for computing solubilities of molecular and ionic crystals. Journal
of Chemical Physics. AIP Publishing. https://doi.org/10.1063/5.0173341
chicago: Reinhardt, Aleks, Pin Yu Chew, and Bingqing Cheng. “A Streamlined Molecular-Dynamics
Workflow for Computing Solubilities of Molecular and Ionic Crystals.” Journal
of Chemical Physics. AIP Publishing, 2023. https://doi.org/10.1063/5.0173341.
ieee: A. Reinhardt, P. Y. Chew, and B. Cheng, “A streamlined molecular-dynamics
workflow for computing solubilities of molecular and ionic crystals,” Journal
of Chemical Physics, vol. 159, no. 18. AIP Publishing, 2023.
ista: Reinhardt A, Chew PY, Cheng B. 2023. A streamlined molecular-dynamics workflow
for computing solubilities of molecular and ionic crystals. Journal of Chemical
Physics. 159(18), 184110.
mla: Reinhardt, Aleks, et al. “A Streamlined Molecular-Dynamics Workflow for Computing
Solubilities of Molecular and Ionic Crystals.” Journal of Chemical Physics,
vol. 159, no. 18, 184110, AIP Publishing, 2023, doi:10.1063/5.0173341.
short: A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: Simulation input files necessary to reproduce the study
and Python data analysis scripts are available in the SI repository at https://github.com/BingqingCheng/solubility,
and on Zenodo at http://doi.org/10.5281/zenodo.8398093.
date_created: 2023-11-26T23:00:54Z
date_published: 2023-11-14T00:00:00Z
date_updated: 2026-08-07T11:07:46Z
day: '14'
ddc:
- '530'
- '540'
department:
- _id: BiCh
doi: 10.1063/5.0173341
external_id:
arxiv:
- '2308.10886'
isi:
- '001137066700001'
pmid:
- '37962445'
file:
- access_level: open_access
checksum: f668ee0d07096eef81159d05bc27aabc
content_type: application/pdf
creator: dernst
date_created: 2023-11-28T08:39:06Z
date_updated: 2023-11-28T08:39:06Z
file_id: '14620'
file_name: 2023_JourChemicalPhysics_Reinhardt.pdf
file_size: 6276059
relation: main_file
success: 1
file_date_updated: 2023-11-28T08:39:06Z
has_accepted_license: '1'
intvolume: ' 159'
isi: 1
issue: '18'
language:
- iso: eng
month: '11'
oa: 1
oa_version: Published Version
pmid: 1
publication: Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
related_material:
record:
- id: '14619'
relation: research_data
status: public
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: no
title: A streamlined molecular-dynamics workflow for computing solubilities of molecular
and ionic crystals
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 159
year: '2023'
...
---
_id: '13231'
abstract:
- lang: eng
text: We study ab initio approaches for calculating x-ray Thomson scattering spectra
from density functional theory molecular dynamics simulations based on a modified
Chihara formula that expresses the inelastic contribution in terms of the dielectric
function. We study the electronic dynamic structure factor computed from the Mermin
dielectric function using an ab initio electron-ion collision frequency in comparison
to computations using a linear-response time-dependent density functional theory
(LR-TDDFT) framework for hydrogen and beryllium and investigate the dispersion
of free-free and bound-free contributions to the scattering signal. A separate
treatment of these contributions, where only the free-free part follows the Mermin
dispersion, shows good agreement with LR-TDDFT results for ambient-density beryllium,
but breaks down for highly compressed matter where the bound states become pressure
ionized. LR-TDDFT is used to reanalyze x-ray Thomson scattering experiments on
beryllium demonstrating strong deviations from the plasma conditions inferred
with traditional analytic models at small scattering angles.
acknowledgement: "We want to thank P. Sperling, B. Witte, M. French, G. Röpke, H.
J. Lee and A. Cangi for many helpful discussions. M. S. and R. R. acknowledge support
by the Deutsche Forschungsgemeinschaft (DFG) within the Research Unit FOR 2440.
All simulations and analyses were performed at the North-German Supercomputing Alliance
(HLRN) and the ITMZ of the University of Rostock. M. B. gratefully acknowledges
support by the European Horizon 2020 programme within the Marie Sklodowska-Curie
actions (xICE grant 894725) and the\r\nNOMIS foundation. The work of T. D. was performed
under the auspices of the U.S. Department of Energy by Lawrence Livermore National
Laboratory under Contract No. DE-AC52-07NA27344."
article_number: '065207'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Maximilian
full_name: Schörner, Maximilian
last_name: Schörner
- first_name: Mandy
full_name: Bethkenhagen, Mandy
id: 201939f4-803f-11ed-ab7e-d8da4bd1517f
last_name: Bethkenhagen
orcid: 0000-0002-1838-2129
- first_name: Tilo
full_name: Döppner, Tilo
last_name: Döppner
- first_name: Dominik
full_name: Kraus, Dominik
last_name: Kraus
- first_name: Luke B.
full_name: Fletcher, Luke B.
last_name: Fletcher
- first_name: Siegfried H.
full_name: Glenzer, Siegfried H.
last_name: Glenzer
- first_name: Ronald
full_name: Redmer, Ronald
last_name: Redmer
citation:
ama: Schörner M, Bethkenhagen M, Döppner T, et al. X-ray Thomson scattering spectra
from density functional theory molecular dynamics simulations based on a modified
Chihara formula. Physical Review E. 2023;107(6). doi:10.1103/PhysRevE.107.065207
apa: Schörner, M., Bethkenhagen, M., Döppner, T., Kraus, D., Fletcher, L. B., Glenzer,
S. H., & Redmer, R. (2023). X-ray Thomson scattering spectra from density
functional theory molecular dynamics simulations based on a modified Chihara formula.
Physical Review E. American Physical Society. https://doi.org/10.1103/PhysRevE.107.065207
chicago: Schörner, Maximilian, Mandy Bethkenhagen, Tilo Döppner, Dominik Kraus,
Luke B. Fletcher, Siegfried H. Glenzer, and Ronald Redmer. “X-Ray Thomson Scattering
Spectra from Density Functional Theory Molecular Dynamics Simulations Based on
a Modified Chihara Formula.” Physical Review E. American Physical Society,
2023. https://doi.org/10.1103/PhysRevE.107.065207.
ieee: M. Schörner et al., “X-ray Thomson scattering spectra from density
functional theory molecular dynamics simulations based on a modified Chihara formula,”
Physical Review E, vol. 107, no. 6. American Physical Society, 2023.
ista: Schörner M, Bethkenhagen M, Döppner T, Kraus D, Fletcher LB, Glenzer SH, Redmer
R. 2023. X-ray Thomson scattering spectra from density functional theory molecular
dynamics simulations based on a modified Chihara formula. Physical Review E. 107(6),
065207.
mla: Schörner, Maximilian, et al. “X-Ray Thomson Scattering Spectra from Density
Functional Theory Molecular Dynamics Simulations Based on a Modified Chihara Formula.”
Physical Review E, vol. 107, no. 6, 065207, American Physical Society,
2023, doi:10.1103/PhysRevE.107.065207.
short: M. Schörner, M. Bethkenhagen, T. Döppner, D. Kraus, L.B. Fletcher, S.H. Glenzer,
R. Redmer, Physical Review E 107 (2023).
das_tickbox: '0'
date_created: 2023-07-16T22:01:10Z
date_published: 2023-06-14T00:00:00Z
date_updated: 2026-08-07T10:59:03Z
day: '14'
department:
- _id: BiCh
doi: 10.1103/PhysRevE.107.065207
external_id:
arxiv:
- '2301.01545'
isi:
- '001020265000002'
pmid:
- '37464593'
intvolume: ' 107'
isi: 1
issue: '6'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.48550/arXiv.2301.01545
month: '06'
oa: 1
oa_version: Preprint
pmid: 1
publication: Physical Review E
publication_identifier:
eissn:
- 2470-0053
issn:
- 2470-0045
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: X-ray Thomson scattering spectra from density functional theory molecular dynamics
simulations based on a modified Chihara formula
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 107
year: '2023'
...
---
_id: '14605'
abstract:
- lang: eng
text: The phonon transport mechanisms and ultralow lattice thermal conductivities
(κL) in silver halide AgX (X=Cl,Br,I) compounds are not yet well understood. Herein,
we study the lattice dynamics and thermal property of AgX under the framework
of perturbation theory and the two-channel Wigner thermal transport model based
on accurate machine learning potentials. We find that an accurate extraction of
the third-order atomic force constants from largely displaced configurations is
significant for the calculation of the κL of AgX, and the coherence thermal transport
is also non-negligible. In AgI, however, the calculated κL still considerably
overestimates the experimental values even including four-phonon scatterings.
Molecular dynamics (MD) simulations using machine learning potential suggest an
important role of the higher-than-fourth-order lattice anharmonicity in the low-frequency
phonon linewidths of AgI at room temperature, which can be related to the simultaneous
restrictions of the three- and four-phonon phase spaces. The κL of AgI calculated
using MD phonon lifetimes including full-order lattice anharmonicity shows a better
agreement with experiments.
acknowledgement: This work is supported by the Research Grants Council of Hong Kong
(Grants No. 17318122 and No. 17306721). The authors are grateful for the research
computing facilities offered by ITS, HKU. Z.Z. acknowledges the European Union’s
Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grant
Agreement No. 101034413.
article_number: '174302'
article_processing_charge: No
article_type: original
author:
- first_name: Niuchang
full_name: Ouyang, Niuchang
last_name: Ouyang
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Chen
full_name: Wang, Chen
last_name: Wang
- first_name: Qi
full_name: Wang, Qi
last_name: Wang
- first_name: Yue
full_name: Chen, Yue
last_name: Chen
citation:
ama: Ouyang N, Zeng Z, Wang C, Wang Q, Chen Y. Role of high-order lattice anharmonicity
in the phonon thermal transport of silver halide AgX (X=Cl,Br, I). Physical
Review B. 2023;108(17). doi:10.1103/PhysRevB.108.174302
apa: Ouyang, N., Zeng, Z., Wang, C., Wang, Q., & Chen, Y. (2023). Role of high-order
lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br,
I). Physical Review B. American Physical Society. https://doi.org/10.1103/PhysRevB.108.174302
chicago: Ouyang, Niuchang, Zezhu Zeng, Chen Wang, Qi Wang, and Yue Chen. “Role of
High-Order Lattice Anharmonicity in the Phonon Thermal Transport of Silver Halide
AgX (X=Cl,Br, I).” Physical Review B. American Physical Society, 2023.
https://doi.org/10.1103/PhysRevB.108.174302.
ieee: N. Ouyang, Z. Zeng, C. Wang, Q. Wang, and Y. Chen, “Role of high-order lattice
anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I),”
Physical Review B, vol. 108, no. 17. American Physical Society, 2023.
ista: Ouyang N, Zeng Z, Wang C, Wang Q, Chen Y. 2023. Role of high-order lattice
anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I).
Physical Review B. 108(17), 174302.
mla: Ouyang, Niuchang, et al. “Role of High-Order Lattice Anharmonicity in the Phonon
Thermal Transport of Silver Halide AgX (X=Cl,Br, I).” Physical Review B,
vol. 108, no. 17, 174302, American Physical Society, 2023, doi:10.1103/PhysRevB.108.174302.
short: N. Ouyang, Z. Zeng, C. Wang, Q. Wang, Y. Chen, Physical Review B 108 (2023).
corr_author: '1'
das_tickbox: '0'
date_created: 2023-11-26T23:00:54Z
date_published: 2023-11-01T00:00:00Z
date_updated: 2026-08-07T11:09:12Z
day: '01'
department:
- _id: BiCh
doi: 10.1103/PhysRevB.108.174302
ec_funded: 1
external_id:
isi:
- '001101152500001'
intvolume: ' 108'
isi: 1
issue: '17'
language:
- iso: eng
month: '11'
oa_version: None
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: Physical Review B
publication_identifier:
eissn:
- 2469-9969
issn:
- 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Role of high-order lattice anharmonicity in the phonon thermal transport of
silver halide AgX (X=Cl,Br, I)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 108
year: '2023'
...
---
_id: '14619'
abstract:
- lang: eng
text: Data underlying the publication "A streamlined molecular-dynamics workflow
for computing solubilities of molecular and ionic crystals" (DOI https://doi.org/10.1063/5.0173341).
article_processing_charge: No
author:
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: 'Cheng B. BingqingCheng/solubility: V1.0. 2023. doi:10.5281/ZENODO.8398094'
apa: 'Cheng, B. (2023). BingqingCheng/solubility: V1.0. Zenodo. https://doi.org/10.5281/ZENODO.8398094'
chicago: 'Cheng, Bingqing. “BingqingCheng/Solubility: V1.0.” Zenodo, 2023. https://doi.org/10.5281/ZENODO.8398094.'
ieee: 'B. Cheng, “BingqingCheng/solubility: V1.0.” Zenodo, 2023.'
ista: 'Cheng B. 2023. BingqingCheng/solubility: V1.0, Zenodo, 10.5281/ZENODO.8398094.'
mla: 'Cheng, Bingqing. BingqingCheng/Solubility: V1.0. Zenodo, 2023, doi:10.5281/ZENODO.8398094.'
short: B. Cheng, (2023).
corr_author: '1'
date_created: 2023-11-28T08:32:18Z
date_published: 2023-10-02T00:00:00Z
date_updated: 2026-08-07T11:07:45Z
day: '02'
ddc:
- '530'
department:
- _id: BiCh
doi: 10.5281/ZENODO.8398094
has_accepted_license: '1'
main_file_link:
- open_access: '1'
url: https://doi.org/10.5281/zenodo.8398094
month: '10'
oa: 1
oa_version: Published Version
publisher: Zenodo
related_material:
record:
- id: '14603'
relation: used_in_publication
status: public
status: public
title: 'BingqingCheng/solubility: V1.0'
type: research_data_reference
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2023'
...
---
_id: '13216'
abstract:
- lang: eng
text: Physical catalysts often have multiple sites where reactions can take place.
One prominent example is single-atom alloys, where the reactive dopant atoms can
preferentially locate in the bulk or at different sites on the surface of the
nanoparticle. However, ab initio modeling of catalysts usually only considers
one site of the catalyst, neglecting the effects of multiple sites. Here, nanoparticles
of copper doped with single-atom rhodium or palladium are modeled for the dehydrogenation
of propane. Single-atom alloy nanoparticles are simulated at 400–600 K, using
machine learning potentials trained on density functional theory calculations,
and then the occupation of different single-atom active sites is identified using
a similarity kernel. Further, the turnover frequency for all possible sites is
calculated for propane dehydrogenation to propene through microkinetic modeling
using density functional theory calculations. The total turnover frequencies of
the whole nanoparticle are then described from both the population and the individual
turnover frequency of each site. Under operating conditions, rhodium as a dopant
is found to almost exclusively occupy (111) surface sites while palladium as a
dopant occupies a greater variety of facets. Undercoordinated dopant surface sites
are found to tend to be more reactive for propane dehydrogenation compared to
the (111) surface. It is found that considering the dynamics of the single-atom
alloy nanoparticle has a profound effect on the calculated catalytic activity
of single-atom alloys by several orders of magnitude.
acknowledgement: "B.C. acknowledges resources provided by the Cambridge Tier2 system
operated by the University of Cambridge Research\r\nComputing Service funded by
EPSRC Tier-2 capital grant EP/\r\nP020259/1."
article_processing_charge: Yes (via OA deal)
article_type: original
author:
- first_name: Rhys
full_name: Bunting, Rhys
id: 91deeae8-1207-11ec-b130-c194ad5b50c6
last_name: Bunting
orcid: 0000-0001-6928-074X
- first_name: Felix
full_name: Wodaczek, Felix
id: 8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e
last_name: Wodaczek
orcid: 0009-0000-1457-795X
- first_name: Tina
full_name: Torabi, Tina
last_name: Torabi
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: 'Bunting R, Wodaczek F, Torabi T, Cheng B. Reactivity of single-atom alloy
nanoparticles: Modeling the dehydrogenation of propane. Journal of the American
Chemical Society. 2023;145(27):14894-14902. doi:10.1021/jacs.3c04030'
apa: 'Bunting, R., Wodaczek, F., Torabi, T., & Cheng, B. (2023). Reactivity
of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. Journal
of the American Chemical Society. American Chemical Society. https://doi.org/10.1021/jacs.3c04030'
chicago: 'Bunting, Rhys, Felix Wodaczek, Tina Torabi, and Bingqing Cheng. “Reactivity
of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.”
Journal of the American Chemical Society. American Chemical Society, 2023.
https://doi.org/10.1021/jacs.3c04030.'
ieee: 'R. Bunting, F. Wodaczek, T. Torabi, and B. Cheng, “Reactivity of single-atom
alloy nanoparticles: Modeling the dehydrogenation of propane,” Journal of the
American Chemical Society, vol. 145, no. 27. American Chemical Society, pp.
14894–14902, 2023.'
ista: 'Bunting R, Wodaczek F, Torabi T, Cheng B. 2023. Reactivity of single-atom
alloy nanoparticles: Modeling the dehydrogenation of propane. Journal of the American
Chemical Society. 145(27), 14894–14902.'
mla: 'Bunting, Rhys, et al. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling
the Dehydrogenation of Propane.” Journal of the American Chemical Society,
vol. 145, no. 27, American Chemical Society, 2023, pp. 14894–902, doi:10.1021/jacs.3c04030.'
short: R. Bunting, F. Wodaczek, T. Torabi, B. Cheng, Journal of the American Chemical
Society 145 (2023) 14894–14902.
corr_author: '1'
das_tickbox: '0'
date_created: 2023-07-12T09:16:40Z
date_published: 2023-06-30T00:00:00Z
date_updated: 2026-08-07T11:37:26Z
day: '30'
ddc:
- '540'
department:
- _id: MaIb
- _id: BiCh
doi: 10.1021/jacs.3c04030
external_id:
isi:
- '001020623900001'
pmid:
- '37390457'
file:
- access_level: open_access
checksum: e07d5323f9c0e5cbd1ad6453f29440ab
content_type: application/pdf
creator: cchlebak
date_created: 2023-07-12T10:22:04Z
date_updated: 2023-07-12T10:22:04Z
file_id: '13219'
file_name: 2023_JACS_Bunting.pdf
file_size: 3155843
relation: main_file
success: 1
file_date_updated: 2023-07-12T10:22:04Z
has_accepted_license: '1'
intvolume: ' 145'
isi: 1
issue: '27'
keyword:
- Colloid and Surface Chemistry
- Biochemistry
- General Chemistry
- Catalysis
language:
- iso: eng
month: '06'
oa: 1
oa_version: Published Version
page: 14894-14902
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: yes
title: 'Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation
of propane'
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 145
year: '2023'
...
---
_id: '13118'
abstract:
- lang: eng
text: Under high pressures and temperatures, molecular systems with substantial
polarization charges, such as ammonia and water, are predicted to form superionic
phases and dense fluid states with dissociating molecules and high electrical
conductivity. This behaviour potentially plays a role in explaining the origin
of the multipolar magnetic fields of Uranus and Neptune, whose mantles are thought
to result from a mixture of H2O, NH3 and CH4 ices. Determining the stability domain,
melting curve and electrical conductivity of these superionic phases is therefore
crucial for modelling planetary interiors and dynamos. Here we report the melting
curve of superionic ammonia up to 300 GPa from laser-driven shock compression
of pre-compressed samples and atomistic calculations. We show that ammonia melts
at lower temperatures than water above 100 GPa and that fluid ammonia’s electrical
conductivity exceeds that of water at conditions predicted by hot, super-adiabatic
models for Uranus and Neptune, and enhances the conductivity in their fluid water-rich
dynamo layers.
acknowledgement: We acknowledge the crucial contribution of the LULI2000 laser and
support teams to the success of the experiments. We also thank S. Brygoo and P.
Loubeyre for useful discussions. This research was supported by the French National
Research Agency (ANR) through the projects POMPEI (grant no. ANR-16-CE31-0008) and
SUPER-ICES (grant ANR-15-CE30-008-01), and by the PLAS@PAR Federation. M.F. and
R.R. gratefully acknowledge support by the DFG within the Research Unit FOR 2440.
M.B. was supported by the European Union within the Marie Skłodowska-Curie actions
(xICE grant 894725) and the NOMIS foundation. The DFT-MD calculations were performed
at the North-German Supercomputing Alliance facilities.
article_processing_charge: No
article_type: original
author:
- first_name: J.-A.
full_name: Hernandez, J.-A.
last_name: Hernandez
- first_name: Mandy
full_name: Bethkenhagen, Mandy
id: 201939f4-803f-11ed-ab7e-d8da4bd1517f
last_name: Bethkenhagen
orcid: 0000-0002-1838-2129
- first_name: S.
full_name: Ninet, S.
last_name: Ninet
- first_name: M.
full_name: French, M.
last_name: French
- first_name: A.
full_name: Benuzzi-Mounaix, A.
last_name: Benuzzi-Mounaix
- first_name: F.
full_name: Datchi, F.
last_name: Datchi
- first_name: M.
full_name: Guarguaglini, M.
last_name: Guarguaglini
- first_name: F.
full_name: Lefevre, F.
last_name: Lefevre
- first_name: F.
full_name: Occelli, F.
last_name: Occelli
- first_name: R.
full_name: Redmer, R.
last_name: Redmer
- first_name: T.
full_name: Vinci, T.
last_name: Vinci
- first_name: A.
full_name: Ravasio, A.
last_name: Ravasio
citation:
ama: Hernandez J-A, Bethkenhagen M, Ninet S, et al. Melting curve of superionic
ammonia at planetary interior conditions. Nature Physics. 2023;19:1280-1285.
doi:10.1038/s41567-023-02074-8
apa: Hernandez, J.-A., Bethkenhagen, M., Ninet, S., French, M., Benuzzi-Mounaix,
A., Datchi, F., … Ravasio, A. (2023). Melting curve of superionic ammonia at planetary
interior conditions. Nature Physics. Springer Nature. https://doi.org/10.1038/s41567-023-02074-8
chicago: Hernandez, J.-A., Mandy Bethkenhagen, S. Ninet, M. French, A. Benuzzi-Mounaix,
F. Datchi, M. Guarguaglini, et al. “Melting Curve of Superionic Ammonia at Planetary
Interior Conditions.” Nature Physics. Springer Nature, 2023. https://doi.org/10.1038/s41567-023-02074-8.
ieee: J.-A. Hernandez et al., “Melting curve of superionic ammonia at planetary
interior conditions,” Nature Physics, vol. 19. Springer Nature, pp. 1280–1285,
2023.
ista: Hernandez J-A, Bethkenhagen M, Ninet S, French M, Benuzzi-Mounaix A, Datchi
F, Guarguaglini M, Lefevre F, Occelli F, Redmer R, Vinci T, Ravasio A. 2023. Melting
curve of superionic ammonia at planetary interior conditions. Nature Physics.
19, 1280–1285.
mla: Hernandez, J. A., et al. “Melting Curve of Superionic Ammonia at Planetary
Interior Conditions.” Nature Physics, vol. 19, Springer Nature, 2023, pp.
1280–85, doi:10.1038/s41567-023-02074-8.
short: J.-A. Hernandez, M. Bethkenhagen, S. Ninet, M. French, A. Benuzzi-Mounaix,
F. Datchi, M. Guarguaglini, F. Lefevre, F. Occelli, R. Redmer, T. Vinci, A. Ravasio,
Nature Physics 19 (2023) 1280–1285.
das_tickbox: '1'
dataavailabilitystatement: "Data supporting this study are available in the Supplementary
Information, from the online repository (ref 66) and from the corresponding author
upon request.\r\n66. Hernandez, J.-A. Melting curve of superionic ammonia at planetary
interior conditions. OSF https://doi.org/10.17605/OSF.IO/DETZM (2023)."
date_created: 2023-06-04T22:01:02Z
date_published: 2023-09-01T00:00:00Z
date_updated: 2026-08-07T11:34:35Z
day: '01'
department:
- _id: BiCh
doi: 10.1038/s41567-023-02074-8
external_id:
isi:
- '000996921200001'
intvolume: ' 19'
isi: 1
language:
- iso: eng
month: '09'
oa_version: None
page: 1280-1285
publication: Nature Physics
publication_identifier:
eissn:
- 1745-2481
issn:
- 1745-2473
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
related_material:
link:
- relation: erratum
url: https://doi.org/10.1038/s41567-023-02130-3
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Melting curve of superionic ammonia at planetary interior conditions
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 19
year: '2023'
...
---
_id: '13039'
abstract:
- lang: eng
text: We calculate reflectivities of dynamically compressed water, water-ethanol
mixtures, and ammonia at infrared and optical wavelengths with density functional
theory and molecular dynamics simulations. The influence of the exchange-correlation
functional on the results is examined in detail. Our findings indicate that the
consistent use of the HSE hybrid functional reproduces experimental results much
better than the commonly used PBE functional. The HSE functional offers not only
a more accurate description of the electronic band gap but also shifts the onset
of molecular dissociation in the molecular dynamics simulations to significantly
higher pressures. We also highlight the importance of using accurate reference
standards in reflectivity experiments and reanalyze infrared and optical reflectivity
data from recent experiments. Thus, our combined theoretical and experimental
work explains and resolves lingering discrepancies between calculations and measurements
for the investigated molecular substances under shock compression.
acknowledgement: 'We thank R. Redmer for helpful discussions. M.F. acknowledges support
by the Deutsche Forschungsgemeinschaft (DFG) within the FOR 2440. M.B. gratefully
acknowledges support by the European Horizon 2020 programme within the Marie Skłodowska-Curie
actions (xICE Grant No. 894725) and the NOMIS foundation. A.R. and J.-A.H. acknowledge
support form the French National Research Agency (ANR) through the projects POMPEI
(Grant No. ANR-16-CE31-0008) and SUPER-ICES (Grant No. ANR-15-CE30-008-01). The
ab initio calculations were performed at the NorthGerman Supercomputing Alliance
(HLRN) facilities. '
article_number: '134109'
article_processing_charge: No
article_type: original
author:
- first_name: Martin
full_name: French, Martin
last_name: French
- first_name: Mandy
full_name: Bethkenhagen, Mandy
id: 201939f4-803f-11ed-ab7e-d8da4bd1517f
last_name: Bethkenhagen
orcid: 0000-0002-1838-2129
- first_name: Alessandra
full_name: Ravasio, Alessandra
last_name: Ravasio
- first_name: Jean Alexis
full_name: Hernandez, Jean Alexis
last_name: Hernandez
citation:
ama: French M, Bethkenhagen M, Ravasio A, Hernandez JA. Ab initio calculation of
the reflectivity of molecular fluids under shock compression. Physical Review
B. 2023;107(13). doi:10.1103/PhysRevB.107.134109
apa: French, M., Bethkenhagen, M., Ravasio, A., & Hernandez, J. A. (2023). Ab
initio calculation of the reflectivity of molecular fluids under shock compression.
Physical Review B. American Physical Society. https://doi.org/10.1103/PhysRevB.107.134109
chicago: French, Martin, Mandy Bethkenhagen, Alessandra Ravasio, and Jean Alexis
Hernandez. “Ab Initio Calculation of the Reflectivity of Molecular Fluids under
Shock Compression.” Physical Review B. American Physical Society, 2023.
https://doi.org/10.1103/PhysRevB.107.134109.
ieee: M. French, M. Bethkenhagen, A. Ravasio, and J. A. Hernandez, “Ab initio calculation
of the reflectivity of molecular fluids under shock compression,” Physical
Review B, vol. 107, no. 13. American Physical Society, 2023.
ista: French M, Bethkenhagen M, Ravasio A, Hernandez JA. 2023. Ab initio calculation
of the reflectivity of molecular fluids under shock compression. Physical Review
B. 107(13), 134109.
mla: French, Martin, et al. “Ab Initio Calculation of the Reflectivity of Molecular
Fluids under Shock Compression.” Physical Review B, vol. 107, no. 13, 134109,
American Physical Society, 2023, doi:10.1103/PhysRevB.107.134109.
short: M. French, M. Bethkenhagen, A. Ravasio, J.A. Hernandez, Physical Review B
107 (2023).
das_tickbox: '0'
date_created: 2023-05-21T22:01:04Z
date_published: 2023-04-01T00:00:00Z
date_updated: 2026-08-07T11:29:21Z
day: '01'
department:
- _id: BiCh
doi: 10.1103/PhysRevB.107.134109
external_id:
isi:
- '000974672600001'
intvolume: ' 107'
isi: 1
issue: '13'
language:
- iso: eng
month: '04'
oa_version: None
publication: Physical Review B
publication_identifier:
eissn:
- 2469-9969
issn:
- 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: Ab initio calculation of the reflectivity of molecular fluids under shock compression
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 107
year: '2023'
...
---
_id: '13988'
abstract:
- lang: eng
text: Most permissionless blockchains inherently suffer from throughput limitations.
Layer-2 systems, such as side-chains or Rollups, have been proposed as a possible
strategy to overcome this limitation. Layer-2 systems interact with the main-chain
in two ways. First, users can move funds from/to the main-chain to/from the layer-2.
Second, layer-2 systems periodically synchronize with the main-chain to keep some
form of log of their activity on the main-chain - this log is key for security.
Due to this interaction with the main-chain, which is necessary and recurrent,
layer-2 systems impose some load on the main-chain. The impact of such load on
the main-chain has been, so far, poorly understood. In addition to that, layer-2
approaches typically sacrifice decentralization and security in favor of higher
throughput. This paper presents an experimental study that analyzes the current
state of Ethereum layer-2 projects. Our goal is to assess the load they impose
on Ethereum and to understand their scalability potential in the long-run. Our
analysis shows that the impact of any given layer-2 on the main-chain is the result
of both technical aspects (how state is logged on the main-chain) and user behavior
(how often users decide to transfer funds between the layer-2 and the main-chain).
Based on our observations, we infer that without efficient mechanisms that allow
users to transfer funds in a secure and fast manner directly from one layer-2
project to another, current layer-2 systems will not be able to scale Ethereum
effectively, regardless of their technical solutions. Furthermore, from our results,
we conclude that the layer-2 systems that offer similar security guarantees as
Ethereum have limited scalability potential, while approaches that offer better
performance, sacrifice security and lead to an increase in centralization which
runs against the end-goals of permissionless blockchains.
acknowledgement: This work was supported in part by the Coordenação de Aperfeiçoamento
de Pessoal de Nivel Superior (CAPES)—Brazil (CAPES), in part by the Fundação para
a Ciência e Tecnologia (FCT) under Project UIDB/50021/2020 and Grant 2020.05270.BD,
in part by the Project COSMOS (via the Orçamento de Estado (OE) with ref. PTDC/EEI-COM/29271/2017
and via the ‘‘Programa Operacional Regional de Lisboa na sua componente Fundo Europeu
de Desenvolvimento Regional (FEDER)’’ with ref. Lisboa-01-0145-FEDER-029271), and
in part by the project Angainor with reference LISBOA-01-0145-FEDER-031456 as well
as supported by Meta Platforms for the project key Transparency at Scale.
article_processing_charge: Yes
article_type: original
author:
- first_name: Ray
full_name: Neiheiser, Ray
id: f09651b9-fec0-11ec-b5d8-934aff0e52a4
last_name: Neiheiser
orcid: 0000-0001-7227-8309
- first_name: Gustavo
full_name: Inacio, Gustavo
last_name: Inacio
- first_name: Luciana
full_name: Rech, Luciana
last_name: Rech
- first_name: Carlos
full_name: Montez, Carlos
last_name: Montez
- first_name: Miguel
full_name: Matos, Miguel
last_name: Matos
- first_name: Luis
full_name: Rodrigues, Luis
last_name: Rodrigues
citation:
ama: Neiheiser R, Inacio G, Rech L, Montez C, Matos M, Rodrigues L. Practical limitations
of Ethereum’s layer-2. IEEE Access. 2023;11:8651-8662. doi:10.1109/access.2023.3237897
apa: Neiheiser, R., Inacio, G., Rech, L., Montez, C., Matos, M., & Rodrigues,
L. (2023). Practical limitations of Ethereum’s layer-2. IEEE Access. IEEE.
https://doi.org/10.1109/access.2023.3237897
chicago: Neiheiser, Ray, Gustavo Inacio, Luciana Rech, Carlos Montez, Miguel Matos,
and Luis Rodrigues. “Practical Limitations of Ethereum’s Layer-2.” IEEE Access.
IEEE, 2023. https://doi.org/10.1109/access.2023.3237897.
ieee: R. Neiheiser, G. Inacio, L. Rech, C. Montez, M. Matos, and L. Rodrigues, “Practical
limitations of Ethereum’s layer-2,” IEEE Access, vol. 11. IEEE, pp. 8651–8662,
2023.
ista: Neiheiser R, Inacio G, Rech L, Montez C, Matos M, Rodrigues L. 2023. Practical
limitations of Ethereum’s layer-2. IEEE Access. 11, 8651–8662.
mla: Neiheiser, Ray, et al. “Practical Limitations of Ethereum’s Layer-2.” IEEE
Access, vol. 11, IEEE, 2023, pp. 8651–62, doi:10.1109/access.2023.3237897.
short: R. Neiheiser, G. Inacio, L. Rech, C. Montez, M. Matos, L. Rodrigues, IEEE
Access 11 (2023) 8651–8662.
corr_author: '1'
date_created: 2023-08-09T12:09:57Z
date_published: 2023-08-01T00:00:00Z
date_updated: 2026-08-12T06:33:48Z
day: '01'
ddc:
- '000'
department:
- _id: ElKo
doi: 10.1109/access.2023.3237897
external_id:
isi:
- '000927831000001'
file:
- access_level: open_access
checksum: 4b80b0ff212edf7e5842fbdd53784432
content_type: application/pdf
creator: dernst
date_created: 2023-08-22T06:37:48Z
date_updated: 2023-08-22T06:37:48Z
file_id: '14166'
file_name: 2023_IEEEAccess_Neiheiser.pdf
file_size: 1289285
relation: main_file
success: 1
file_date_updated: 2023-08-22T06:37:48Z
has_accepted_license: '1'
intvolume: ' 11'
isi: 1
keyword:
- General Engineering
- General Materials Science
- General Computer Science
- Electrical and Electronic Engineering
language:
- iso: eng
month: '08'
oa: 1
oa_version: Published Version
page: 8651-8662
publication: IEEE Access
publication_identifier:
issn:
- 2169-3536
publication_status: published
publisher: IEEE
quality_controlled: '1'
scopus_import: '1'
status: public
title: Practical limitations of Ethereum’s layer-2
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 11
year: '2023'
...
---
OA_place: publisher
_id: '13074'
abstract:
- lang: eng
text: "Deep learning has become an integral part of a large number of important
applications, and many of the recent breakthroughs have been enabled by the ability
to train very large models, capable to capture complex patterns and relationships
from the data. At the same time, the massive sizes of modern deep learning models
have made their deployment to smaller devices more challenging; this is particularly
important, as in many applications the users rely on accurate deep learning predictions,
but they only have access to devices with limited memory and compute power. One
solution to this problem is to prune neural networks, by setting as many of their
parameters as possible to zero, to obtain accurate sparse models with lower memory
footprint. Despite the great research progress in obtaining sparse models that
preserve accuracy, while satisfying memory and computational constraints, there
are still many challenges associated with efficiently training sparse models,
as well as understanding their generalization properties.\r\n\r\nThe focus of
this thesis is to investigate how the training process of sparse models can be
made more efficient, and to understand the differences between sparse and dense
models in terms of how well they can generalize to changes in the data distribution.
We first study a method for co-training sparse and dense models, at a lower cost
compared to regular training. With our method we can obtain very accurate sparse
networks, and dense models that can recover the baseline accuracy. Furthermore,
we are able to more easily analyze the differences, at prediction level, between
the sparse-dense model pairs. Next, we investigate the generalization properties
of sparse neural networks in more detail, by studying how well different sparse
models trained on a larger task can adapt to smaller, more specialized tasks,
in a transfer learning scenario. Our analysis across multiple pruning methods
and sparsity levels reveals that sparse models provide features that can transfer
similarly to or better than the dense baseline. However, the choice of the pruning
method plays an important role, and can influence the results when the features
are fixed (linear finetuning), or when they are allowed to adapt to the new task
(full finetuning). Using sparse models with fixed masks for finetuning on new
tasks has an important practical advantage, as it enables training neural networks
on smaller devices. However, one drawback of current pruning methods is that the
entire training cycle has to be repeated to obtain the initial sparse model, for
every sparsity target; in consequence, the entire training process is costly and
also multiple models need to be stored. In the last part of the thesis we propose
a method that can train accurate dense models that are compressible in a single
step, to multiple sparsity levels, without additional finetuning. Our method results
in sparse models that can be competitive with existing pruning methods, and which
can also successfully generalize to new tasks."
acknowledged_ssus:
- _id: ScienComp
alternative_title:
- ISTA Thesis
article_processing_charge: No
author:
- first_name: Elena-Alexandra
full_name: Peste, Elena-Alexandra
id: 32D78294-F248-11E8-B48F-1D18A9856A87
last_name: Peste
citation:
ama: Krumes A. Efficiency and generalization of sparse neural networks. 2023. doi:10.15479/at:ista:13074
apa: Krumes, A. (2023). Efficiency and generalization of sparse neural networks.
Institute of Science and Technology Austria. https://doi.org/10.15479/at:ista:13074
chicago: Krumes, Alexandra. “Efficiency and Generalization of Sparse Neural Networks.”
Institute of Science and Technology Austria, 2023. https://doi.org/10.15479/at:ista:13074.
ieee: A. Krumes, “Efficiency and generalization of sparse neural networks,” Institute
of Science and Technology Austria, 2023.
ista: Krumes A. 2023. Efficiency and generalization of sparse neural networks. Institute
of Science and Technology Austria.
mla: Krumes, Alexandra. Efficiency and Generalization of Sparse Neural Networks.
Institute of Science and Technology Austria, 2023, doi:10.15479/at:ista:13074.
short: A. Krumes, Efficiency and Generalization of Sparse Neural Networks, Institute
of Science and Technology Austria, 2023.
corr_author: '1'
date_created: 2023-05-23T17:07:53Z
date_published: 2023-05-23T00:00:00Z
date_updated: 2026-08-12T06:34:07Z
day: '23'
ddc:
- '000'
degree_awarded: PhD
department:
- _id: GradSch
- _id: DaAl
- _id: ChLa
doi: 10.15479/at:ista:13074
ec_funded: 1
file:
- access_level: open_access
checksum: 6b3354968403cb9d48cc5a83611fb571
content_type: application/pdf
creator: epeste
date_created: 2023-05-24T16:11:16Z
date_updated: 2023-05-24T16:11:16Z
file_id: '13087'
file_name: PhD_Thesis_Alexandra_Peste_final.pdf
file_size: 2152072
relation: main_file
success: 1
- access_level: closed
checksum: 8d0df94bbcf4db72c991f22503b3fd60
content_type: application/zip
creator: epeste
date_created: 2023-05-24T16:12:59Z
date_updated: 2023-05-24T16:12:59Z
file_id: '13088'
file_name: PhD_Thesis_APeste.zip
file_size: 1658293
relation: source_file
file_date_updated: 2023-05-24T16:12:59Z
has_accepted_license: '1'
language:
- iso: eng
month: '05'
oa: 1
oa_version: Published Version
page: '147'
project:
- _id: 2564DBCA-B435-11E9-9278-68D0E5697425
call_identifier: H2020
grant_number: '665385'
name: International IST Doctoral Program
- _id: 268A44D6-B435-11E9-9278-68D0E5697425
call_identifier: H2020
grant_number: '805223'
name: Elastic Coordination for Scalable Machine Learning
publication_identifier:
issn:
- 2663-337X
publication_status: published
publisher: Institute of Science and Technology Austria
related_material:
record:
- id: '13053'
relation: part_of_dissertation
status: public
- id: '11458'
relation: part_of_dissertation
status: public
- id: '12299'
relation: part_of_dissertation
status: public
status: public
supervisor:
- first_name: Christoph
full_name: Lampert, Christoph
id: 40C20FD2-F248-11E8-B48F-1D18A9856A87
last_name: Lampert
orcid: 0000-0001-8622-7887
- first_name: Dan-Adrian
full_name: Alistarh, Dan-Adrian
id: 4A899BFC-F248-11E8-B48F-1D18A9856A87
last_name: Alistarh
orcid: 0000-0003-3650-940X
title: Efficiency and generalization of sparse neural networks
type: dissertation
user_id: ba8df636-2132-11f1-aed0-ed93e2281fdd
year: '2023'
...
---
_id: '12548'
abstract:
- lang: eng
text: The limited exchange between human communities is a key factor in preventing
the spread of COVID-19. This paper introduces a digital framework that combines
an integration of real mobility data at the country scale with a series of modeling
techniques and visual capabilities that highlight mobility patterns before and
during the pandemic. The findings not only significantly exhibit mobility trends
and different degrees of similarities at regional and local levels but also provide
potential insight into the emergence of a pandemic on human behavior patterns
and their likely socio-economic impacts.
article_number: '00093'
article_processing_charge: No
author:
- first_name: Mohammad
full_name: Forghani, Mohammad
last_name: Forghani
- first_name: Christophe
full_name: Claramunt, Christophe
last_name: Claramunt
- first_name: Farid
full_name: Karimipour, Farid
id: 2A2BCDC4-CF62-11E9-BE5E-3B1EE6697425
last_name: Karimipour
orcid: 0000-0001-6746-4174
- first_name: Georg
full_name: Heiler, Georg
last_name: Heiler
citation:
ama: 'Forghani M, Claramunt C, Karimipour F, Heiler G. Visual analytics of mobility
network changes observed using mobile phone data during COVID-19 pandemic. In:
2022 IEEE International Conference on Data Mining Workshops. IEEE; 2023.
doi:10.1109/icdmw58026.2022.00093'
apa: 'Forghani, M., Claramunt, C., Karimipour, F., & Heiler, G. (2023). Visual
analytics of mobility network changes observed using mobile phone data during
COVID-19 pandemic. In 2022 IEEE International Conference on Data Mining Workshops.
Orlando, FL, United States: IEEE. https://doi.org/10.1109/icdmw58026.2022.00093'
chicago: Forghani, Mohammad, Christophe Claramunt, Farid Karimipour, and Georg Heiler.
“Visual Analytics of Mobility Network Changes Observed Using Mobile Phone Data
during COVID-19 Pandemic.” In 2022 IEEE International Conference on Data Mining
Workshops. IEEE, 2023. https://doi.org/10.1109/icdmw58026.2022.00093.
ieee: M. Forghani, C. Claramunt, F. Karimipour, and G. Heiler, “Visual analytics
of mobility network changes observed using mobile phone data during COVID-19 pandemic,”
in 2022 IEEE International Conference on Data Mining Workshops, Orlando,
FL, United States, 2023.
ista: 'Forghani M, Claramunt C, Karimipour F, Heiler G. 2023. Visual analytics of
mobility network changes observed using mobile phone data during COVID-19 pandemic.
2022 IEEE International Conference on Data Mining Workshops. ICDMW: Conference
on Data Mining Workshops, 00093.'
mla: Forghani, Mohammad, et al. “Visual Analytics of Mobility Network Changes Observed
Using Mobile Phone Data during COVID-19 Pandemic.” 2022 IEEE International
Conference on Data Mining Workshops, 00093, IEEE, 2023, doi:10.1109/icdmw58026.2022.00093.
short: M. Forghani, C. Claramunt, F. Karimipour, G. Heiler, in:, 2022 IEEE International
Conference on Data Mining Workshops, IEEE, 2023.
conference:
end_date: 2022-12-01
location: Orlando, FL, United States
name: 'ICDMW: Conference on Data Mining Workshops'
start_date: 2022-11-28
date_created: 2023-02-14T07:56:21Z
date_published: 2023-02-08T00:00:00Z
date_updated: 2026-08-12T06:34:58Z
day: '08'
ddc:
- '600'
department:
- _id: HeEd
doi: 10.1109/icdmw58026.2022.00093
external_id:
isi:
- '000971492200145'
file:
- access_level: open_access
checksum: c253bee25e6dfe484f96662daa119cb6
content_type: application/pdf
creator: fkarimip
date_created: 2023-02-14T07:58:26Z
date_updated: 2023-02-14T07:58:26Z
file_id: '12549'
file_name: Visual Analysis_Mobility_COVID19 - SocDM2022.pdf
file_size: 1183339
relation: main_file
success: 1
file_date_updated: 2023-02-14T07:58:26Z
has_accepted_license: '1'
isi: 1
language:
- iso: eng
month: '02'
oa: 1
oa_version: Submitted Version
publication: 2022 IEEE International Conference on Data Mining Workshops
publication_identifier:
eisbn:
- '9798350346091'
eissn:
- 2375-9259
publication_status: published
publisher: IEEE
quality_controlled: '1'
scopus_import: '1'
status: public
title: Visual analytics of mobility network changes observed using mobile phone data
during COVID-19 pandemic
type: conference
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2023'
...
---
_id: '13321'
abstract:
- lang: eng
text: We consider the problem of reconstructing the signal and the hidden variables
from observations coming from a multi-layer network with rotationally invariant
weight matrices. The multi-layer structure models inference from deep generative
priors, and the rotational invariance imposed on the weights generalizes the i.i.d.
Gaussian assumption by allowing for a complex correlation structure, which is
typical in applications. In this work, we present a new class of approximate message
passing (AMP) algorithms and give a state evolution recursion which precisely
characterizes their performance in the large system limit. In contrast with the
existing multi-layer VAMP (ML-VAMP) approach, our proposed AMP – dubbed multilayer
rotationally invariant generalized AMP (ML-RI-GAMP) – provides a natural generalization
beyond Gaussian designs, in the sense that it recovers the existing Gaussian AMP
as a special case. Furthermore, ML-RI-GAMP exhibits a significantly lower complexity
than ML-VAMP, as the computationally intensive singular value decomposition is
replaced by an estimation of the moments of the design matrices. Finally, our
numerical results show that this complexity gain comes at little to no cost in
the performance of the algorithm.
acknowledgement: Marco Mondelli was partially supported by the 2019 Lopez-Loreta prize.
article_processing_charge: No
arxiv: 1
author:
- first_name: Yizhou
full_name: Xu, Yizhou
last_name: Xu
- first_name: Tian Qi
full_name: Hou, Tian Qi
last_name: Hou
- first_name: Shan Suo
full_name: Liang, Shan Suo
last_name: Liang
- first_name: Marco
full_name: Mondelli, Marco
id: 27EB676C-8706-11E9-9510-7717E6697425
last_name: Mondelli
orcid: 0000-0002-3242-7020
citation:
ama: 'Xu Y, Hou TQ, Liang SS, Mondelli M. Approximate message passing for multi-layer
estimation in rotationally invariant models. In: 2023 IEEE Information Theory
Workshop. IEEE; 2023:294-298. doi:10.1109/ITW55543.2023.10160238'
apa: 'Xu, Y., Hou, T. Q., Liang, S. S., & Mondelli, M. (2023). Approximate message
passing for multi-layer estimation in rotationally invariant models. In 2023
IEEE Information Theory Workshop (pp. 294–298). Saint-Malo, France: IEEE.
https://doi.org/10.1109/ITW55543.2023.10160238'
chicago: Xu, Yizhou, Tian Qi Hou, Shan Suo Liang, and Marco Mondelli. “Approximate
Message Passing for Multi-Layer Estimation in Rotationally Invariant Models.”
In 2023 IEEE Information Theory Workshop, 294–98. IEEE, 2023. https://doi.org/10.1109/ITW55543.2023.10160238.
ieee: Y. Xu, T. Q. Hou, S. S. Liang, and M. Mondelli, “Approximate message passing
for multi-layer estimation in rotationally invariant models,” in 2023 IEEE
Information Theory Workshop, Saint-Malo, France, 2023, pp. 294–298.
ista: 'Xu Y, Hou TQ, Liang SS, Mondelli M. 2023. Approximate message passing for
multi-layer estimation in rotationally invariant models. 2023 IEEE Information
Theory Workshop. ITW: Information Theory Workshop, 294–298.'
mla: Xu, Yizhou, et al. “Approximate Message Passing for Multi-Layer Estimation
in Rotationally Invariant Models.” 2023 IEEE Information Theory Workshop,
IEEE, 2023, pp. 294–98, doi:10.1109/ITW55543.2023.10160238.
short: Y. Xu, T.Q. Hou, S.S. Liang, M. Mondelli, in:, 2023 IEEE Information Theory
Workshop, IEEE, 2023, pp. 294–298.
conference:
end_date: 2023-04-28
location: Saint-Malo, France
name: 'ITW: Information Theory Workshop'
start_date: 2023-04-23
corr_author: '1'
date_created: 2023-07-30T22:01:04Z
date_published: 2023-05-01T00:00:00Z
date_updated: 2026-08-12T06:38:51Z
day: '01'
department:
- _id: MaMo
doi: 10.1109/ITW55543.2023.10160238
external_id:
arxiv:
- '2212.01572'
isi:
- '001031733100053'
isi: 1
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.48550/arXiv.2212.01572
month: '05'
oa: 1
oa_version: Preprint
page: 294-298
project:
- _id: 059876FA-7A3F-11EA-A408-12923DDC885E
name: Prix Lopez-Loretta 2019 - Marco Mondelli
publication: 2023 IEEE Information Theory Workshop
publication_identifier:
eissn:
- 2475-4218
isbn:
- '9798350301496'
publication_status: published
publisher: IEEE
quality_controlled: '1'
scopus_import: '1'
status: public
title: Approximate message passing for multi-layer estimation in rotationally invariant
models
type: conference
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2023'
...
---
_id: '12704'
abstract:
- lang: eng
text: Adversarial training (i.e., training on adversarially perturbed input data)
is a well-studied method for making neural networks robust to potential adversarial
attacks during inference. However, the improved robustness does not come for free
but rather is accompanied by a decrease in overall model accuracy and performance.
Recent work has shown that, in practical robot learning applications, the effects
of adversarial training do not pose a fair trade-off but inflict a net loss when
measured in holistic robot performance. This work revisits the robustness-accuracy
trade-off in robot learning by systematically analyzing if recent advances in
robust training methods and theory in conjunction with adversarial robot learning,
are capable of making adversarial training suitable for real-world robot applications.
We evaluate three different robot learning tasks ranging from autonomous driving
in a high-fidelity environment amenable to sim-to-real deployment to mobile robot
navigation and gesture recognition. Our results demonstrate that, while these
techniques make incremental improvements on the trade-off on a relative scale,
the negative impact on the nominal accuracy caused by adversarial training still
outweighs the improved robustness by an order of magnitude. We conclude that although
progress is happening, further advances in robust learning methods are necessary
before they can benefit robot learning tasks in practice.
acknowledgement: "We thank Christoph Lampert for inspiring this work. The\r\nviews
and conclusions contained in this document are those of\r\nthe authors and should
not be interpreted as representing the\r\nofficial policies, either expressed or
implied, of the United States\r\nAir Force or the U.S. Government. The U.S. Government
is\r\nauthorized to reproduce and distribute reprints for Government\r\npurposes
notwithstanding any copyright notation herein."
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Mathias
full_name: Lechner, Mathias
id: 3DC22916-F248-11E8-B48F-1D18A9856A87
last_name: Lechner
- first_name: Alexander
full_name: Amini, Alexander
last_name: Amini
- first_name: Daniela
full_name: Rus, Daniela
last_name: Rus
- first_name: Thomas A
full_name: Henzinger, Thomas A
id: 40876CD8-F248-11E8-B48F-1D18A9856A87
last_name: Henzinger
orcid: 0000-0002-2985-7724
citation:
ama: Lechner M, Amini A, Rus D, Henzinger TA. Revisiting the adversarial robustness-accuracy
tradeoff in robot learning. IEEE Robotics and Automation Letters. 2023;8(3):1595-1602.
doi:10.1109/LRA.2023.3240930
apa: Lechner, M., Amini, A., Rus, D., & Henzinger, T. A. (2023). Revisiting
the adversarial robustness-accuracy tradeoff in robot learning. IEEE Robotics
and Automation Letters. IEEE. https://doi.org/10.1109/LRA.2023.3240930
chicago: Lechner, Mathias, Alexander Amini, Daniela Rus, and Thomas A Henzinger.
“Revisiting the Adversarial Robustness-Accuracy Tradeoff in Robot Learning.” IEEE
Robotics and Automation Letters. IEEE, 2023. https://doi.org/10.1109/LRA.2023.3240930.
ieee: M. Lechner, A. Amini, D. Rus, and T. A. Henzinger, “Revisiting the adversarial
robustness-accuracy tradeoff in robot learning,” IEEE Robotics and Automation
Letters, vol. 8, no. 3. IEEE, pp. 1595–1602, 2023.
ista: Lechner M, Amini A, Rus D, Henzinger TA. 2023. Revisiting the adversarial
robustness-accuracy tradeoff in robot learning. IEEE Robotics and Automation Letters.
8(3), 1595–1602.
mla: Lechner, Mathias, et al. “Revisiting the Adversarial Robustness-Accuracy Tradeoff
in Robot Learning.” IEEE Robotics and Automation Letters, vol. 8, no. 3,
IEEE, 2023, pp. 1595–602, doi:10.1109/LRA.2023.3240930.
short: M. Lechner, A. Amini, D. Rus, T.A. Henzinger, IEEE Robotics and Automation
Letters 8 (2023) 1595–1602.
date_created: 2023-03-05T23:01:04Z
date_published: 2023-03-01T00:00:00Z
date_updated: 2026-08-12T06:40:15Z
day: '01'
ddc:
- '000'
department:
- _id: ToHe
doi: 10.1109/LRA.2023.3240930
external_id:
arxiv:
- '2204.07373'
isi:
- '000936534100012'
file:
- access_level: open_access
checksum: 5a75dcd326ea66685de2b1aaec259e85
content_type: application/pdf
creator: cchlebak
date_created: 2023-03-07T12:22:23Z
date_updated: 2023-03-07T12:22:23Z
file_id: '12714'
file_name: 2023_IEEERobAutLetters_Lechner.pdf
file_size: 944052
relation: main_file
success: 1
file_date_updated: 2023-03-07T12:22:23Z
has_accepted_license: '1'
intvolume: ' 8'
isi: 1
issue: '3'
language:
- iso: eng
month: '03'
oa: 1
oa_version: Published Version
page: 1595-1602
publication: IEEE Robotics and Automation Letters
publication_identifier:
eissn:
- 2377-3766
publication_status: published
publisher: IEEE
quality_controlled: '1'
related_material:
record:
- id: '11366'
relation: earlier_version
status: public
scopus_import: '1'
status: public
title: Revisiting the adversarial robustness-accuracy tradeoff in robot learning
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 8
year: '2023'
...
---
_id: '13967'
abstract:
- lang: eng
text: 'A classic solution technique for Markov decision processes (MDP) and stochastic
games (SG) is value iteration (VI). Due to its good practical performance, this
approximative approach is typically preferred over exact techniques, even though
no practical bounds on the imprecision of the result could be given until recently.
As a consequence, even the most used model checkers could return arbitrarily wrong
results. Over the past decade, different works derived stopping criteria, indicating
when the precision reaches the desired level, for various settings, in particular
MDP with reachability, total reward, and mean payoff, and SG with reachability.In
this paper, we provide the first stopping criteria for VI on SG with total reward
and mean payoff, yielding the first anytime algorithms in these settings. To this
end, we provide the solution in two flavours: First through a reduction to the
MDP case and second directly on SG. The former is simpler and automatically utilizes
any advances on MDP. The latter allows for more local computations, heading towards
better practical efficiency.Our solution unifies the previously mentioned approaches
for MDP and SG and their underlying ideas. To achieve this, we isolate objective-specific
subroutines as well as identify objective-independent concepts. These structural
concepts, while surprisingly simple, form the very essence of the unified solution.'
acknowledgement: This research was funded in part by DFG projects 383882557 “SUV”
and 427755713 “GOPro”.
article_processing_charge: No
arxiv: 1
author:
- first_name: Jan
full_name: Kretinsky, Jan
id: 44CEF464-F248-11E8-B48F-1D18A9856A87
last_name: Kretinsky
orcid: 0000-0002-8122-2881
- first_name: Tobias
full_name: Meggendorfer, Tobias
id: b21b0c15-30a2-11eb-80dc-f13ca25802e1
last_name: Meggendorfer
orcid: 0000-0002-1712-2165
- first_name: Maximilian
full_name: Weininger, Maximilian
id: 02ab0197-cc70-11ed-ab61-918e71f56881
last_name: Weininger
orcid: 0000-0002-0163-2152
citation:
ama: 'Kretinsky J, Meggendorfer T, Weininger M. Stopping criteria for value iteration
on stochastic games with quantitative objectives. In: 38th Annual ACM/IEEE
Symposium on Logic in Computer Science. Vol 2023. IEEE; 2023. doi:10.1109/LICS56636.2023.10175771'
apa: 'Kretinsky, J., Meggendorfer, T., & Weininger, M. (2023). Stopping criteria
for value iteration on stochastic games with quantitative objectives. In 38th
Annual ACM/IEEE Symposium on Logic in Computer Science (Vol. 2023). Boston,
MA, United States: IEEE. https://doi.org/10.1109/LICS56636.2023.10175771'
chicago: Kretinsky, Jan, Tobias Meggendorfer, and Maximilian Weininger. “Stopping
Criteria for Value Iteration on Stochastic Games with Quantitative Objectives.”
In 38th Annual ACM/IEEE Symposium on Logic in Computer Science, Vol. 2023.
IEEE, 2023. https://doi.org/10.1109/LICS56636.2023.10175771.
ieee: J. Kretinsky, T. Meggendorfer, and M. Weininger, “Stopping criteria for value
iteration on stochastic games with quantitative objectives,” in 38th Annual
ACM/IEEE Symposium on Logic in Computer Science, Boston, MA, United States,
2023, vol. 2023.
ista: 'Kretinsky J, Meggendorfer T, Weininger M. 2023. Stopping criteria for value
iteration on stochastic games with quantitative objectives. 38th Annual ACM/IEEE
Symposium on Logic in Computer Science. LICS: Logic in Computer Science vol. 2023.'
mla: Kretinsky, Jan, et al. “Stopping Criteria for Value Iteration on Stochastic
Games with Quantitative Objectives.” 38th Annual ACM/IEEE Symposium on Logic
in Computer Science, vol. 2023, IEEE, 2023, doi:10.1109/LICS56636.2023.10175771.
short: J. Kretinsky, T. Meggendorfer, M. Weininger, in:, 38th Annual ACM/IEEE Symposium
on Logic in Computer Science, IEEE, 2023.
conference:
end_date: 2023-06-29
location: Boston, MA, United States
name: 'LICS: Logic in Computer Science'
start_date: 2023-06-26
corr_author: '1'
date_created: 2023-08-06T22:01:10Z
date_published: 2023-07-01T00:00:00Z
date_updated: 2026-08-12T06:39:58Z
day: '01'
department:
- _id: KrCh
doi: 10.1109/LICS56636.2023.10175771
external_id:
arxiv:
- '2304.09930'
isi:
- '001036707700042'
intvolume: ' 2023'
isi: 1
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.48550/arXiv.2304.09930
month: '07'
oa: 1
oa_version: Preprint
publication: 38th Annual ACM/IEEE Symposium on Logic in Computer Science
publication_identifier:
isbn:
- '9798350335873'
issn:
- 1043-6871
publication_status: published
publisher: IEEE
quality_controlled: '1'
scopus_import: '1'
status: public
title: Stopping criteria for value iteration on stochastic games with quantitative
objectives
type: conference
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 2023
year: '2023'
...
---
_id: '14751'
abstract:
- lang: eng
text: 'We consider zero-error communication over a two-transmitter deterministic
adversarial multiple access channel (MAC) governed by an adversary who has access
to the transmissions of both senders (hence called omniscient ) and aims to maliciously
corrupt the communication. None of the encoders, jammer and decoder is allowed
to randomize using private or public randomness. This enforces a combinatorial
nature of the problem. Our model covers a large family of channels studied in
the literature, including all deterministic discrete memoryless noisy or noiseless
MACs. In this work, given an arbitrary two-transmitter deterministic omniscient
adversarial MAC, we characterize when the capacity region: 1) has nonempty interior
(in particular, is two-dimensional); 2) consists of two line segments (in particular,
has empty interior); 3) consists of one line segment (in particular, is one-dimensional);
4) or only contains (0,0) (in particular, is zero-dimensional). This extends a
recent result by Wang et al. (201 9) from the point-to-point setting to the multiple
access setting. Indeed, our converse arguments build upon their generalized Plotkin
bound and involve delicate case analysis. One of the technical challenges is to
take care of both “joint confusability” and “marginal confusability”. In particular,
the treatment of marginal confusability does not follow from the point-to-point
results by Wang et al. Our achievability results follow from random coding with
expurgation.'
acknowledgement: "The author would like to thank Amitalok J. Budkuley and Sidharth
Jaggi for many helpful discussions at the early stage of this work. He would also
like to thank Nir Ailon, Qi Cao, and Chandra Nair for discussions on a related problem
regarding zero-error binary adder MACs.\r\nThe work of Yihan Zhang was supported
by the European Union’s Horizon 2020 Research and Innovation Programme under Grant
682203-ERC-[Inf-Speed-Tradeoff]"
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Yihan
full_name: Zhang, Yihan
id: 2ce5da42-b2ea-11eb-bba5-9f264e9d002c
last_name: Zhang
orcid: 0000-0002-6465-6258
citation:
ama: Zhang Y. Zero-error communication over adversarial MACs. IEEE Transactions
on Information Theory. 2023;69(7):4093-4127. doi:10.1109/tit.2023.3257239
apa: Zhang, Y. (2023). Zero-error communication over adversarial MACs. IEEE Transactions
on Information Theory. IEEE. https://doi.org/10.1109/tit.2023.3257239
chicago: Zhang, Yihan. “Zero-Error Communication over Adversarial MACs.” IEEE
Transactions on Information Theory. IEEE, 2023. https://doi.org/10.1109/tit.2023.3257239.
ieee: Y. Zhang, “Zero-error communication over adversarial MACs,” IEEE Transactions
on Information Theory, vol. 69, no. 7. IEEE, pp. 4093–4127, 2023.
ista: Zhang Y. 2023. Zero-error communication over adversarial MACs. IEEE Transactions
on Information Theory. 69(7), 4093–4127.
mla: Zhang, Yihan. “Zero-Error Communication over Adversarial MACs.” IEEE Transactions
on Information Theory, vol. 69, no. 7, IEEE, 2023, pp. 4093–127, doi:10.1109/tit.2023.3257239.
short: Y. Zhang, IEEE Transactions on Information Theory 69 (2023) 4093–4127.
corr_author: '1'
date_created: 2024-01-08T13:04:54Z
date_published: 2023-07-01T00:00:00Z
date_updated: 2026-08-12T06:41:37Z
day: '01'
department:
- _id: MaMo
doi: 10.1109/tit.2023.3257239
external_id:
arxiv:
- '2101.12426'
isi:
- '001017307000001'
intvolume: ' 69'
isi: 1
issue: '7'
keyword:
- Computer Science Applications
- Information Systems
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.48550/arXiv.2101.12426
month: '07'
oa: 1
oa_version: Preprint
page: 4093-4127
publication: IEEE Transactions on Information Theory
publication_identifier:
eissn:
- 1557-9654
issn:
- 0018-9448
publication_status: published
publisher: IEEE
quality_controlled: '1'
scopus_import: '1'
status: public
title: Zero-error communication over adversarial MACs
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 69
year: '2023'
...
---
_id: '13269'
abstract:
- lang: eng
text: This paper is a collection of results on combinatorial properties of codes
for the Z-channel . A Z-channel with error fraction τ takes as input a length-
n binary codeword and injects in an adversarial manner up to n τ asymmetric errors,
i.e., errors that only zero out bits but do not flip 0’s to 1’s. It is known that
the largest ( L - 1)-list-decodable code for the Z-channel with error fraction
τ has exponential size (in n ) if τ is less than a critical value that we call
the ( L - 1)- list-decoding Plotkin point and has constant size if τ is larger
than the threshold. The ( L -1)-list-decoding Plotkin point is known to be L -1/L-1
– L -L/ L-1 , which equals 1/4 for unique-decoding with L -1 = 1. In this paper,
we derive various results for the size of the largest codes above and below the
list-decoding Plotkin point. In particular, we show that the largest ( L -1)-list-decodable
code ε-above the Plotkin point, for any given sufficiently small positive constant
ε > 0, has size Θ L (ε -3/2 ) for any L - 1 ≥ 1. We also devise upper and lower
bounds on the exponential size of codes below the list-decoding Plotkin point.
acknowledgement: "Nikita Polyanskii’s research was conducted in part during October
2020 - December 2021 with the Technical University of Munich and the Skolkovo Institute
of Science and Technology. His work was supported by the German Research Foundation
(Deutsche Forschungsgemeinschaft, DFG) under Grant No. WA3907/1-1 and the Russian
Foundation for Basic Research (RFBR)\r\nunder Grant No. 20-01-00559.\r\nYihan Zhang
is supported by funding from the European Union’s Horizon 2020 research and innovation
programme under grant agreement No 682203-ERC-[Inf-Speed-Tradeoff]."
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Nikita
full_name: Polyanskii, Nikita
last_name: Polyanskii
- first_name: Yihan
full_name: Zhang, Yihan
id: 2ce5da42-b2ea-11eb-bba5-9f264e9d002c
last_name: Zhang
orcid: 0000-0002-6465-6258
citation:
ama: Polyanskii N, Zhang Y. Codes for the Z-channel. IEEE Transactions on Information
Theory. 2023;69(10):6340-6357. doi:10.1109/TIT.2023.3292219
apa: Polyanskii, N., & Zhang, Y. (2023). Codes for the Z-channel. IEEE Transactions
on Information Theory. IEEE. https://doi.org/10.1109/TIT.2023.3292219
chicago: Polyanskii, Nikita, and Yihan Zhang. “Codes for the Z-Channel.” IEEE
Transactions on Information Theory. IEEE, 2023. https://doi.org/10.1109/TIT.2023.3292219.
ieee: N. Polyanskii and Y. Zhang, “Codes for the Z-channel,” IEEE Transactions
on Information Theory, vol. 69, no. 10. IEEE, pp. 6340–6357, 2023.
ista: Polyanskii N, Zhang Y. 2023. Codes for the Z-channel. IEEE Transactions on
Information Theory. 69(10), 6340–6357.
mla: Polyanskii, Nikita, and Yihan Zhang. “Codes for the Z-Channel.” IEEE Transactions
on Information Theory, vol. 69, no. 10, IEEE, 2023, pp. 6340–57, doi:10.1109/TIT.2023.3292219.
short: N. Polyanskii, Y. Zhang, IEEE Transactions on Information Theory 69 (2023)
6340–6357.
corr_author: '1'
date_created: 2023-07-23T22:01:14Z
date_published: 2023-07-04T00:00:00Z
date_updated: 2026-08-12T06:41:54Z
day: '04'
department:
- _id: MaMo
doi: 10.1109/TIT.2023.3292219
external_id:
arxiv:
- '2105.01427'
isi:
- '001069680100011'
intvolume: ' 69'
isi: 1
issue: '10'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.48550/arXiv.2105.01427
month: '07'
oa: 1
oa_version: Preprint
page: 6340-6357
publication: IEEE Transactions on Information Theory
publication_identifier:
eissn:
- 1557-9654
issn:
- 0018-9448
publication_status: published
publisher: IEEE
quality_controlled: '1'
scopus_import: '1'
status: public
title: Codes for the Z-channel
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 69
year: '2023'
...
---
_id: '13221'
abstract:
- lang: eng
text: The safety-liveness dichotomy is a fundamental concept in formal languages
which plays a key role in verification. Recently, this dichotomy has been lifted
to quantitative properties, which are arbitrary functions from infinite words
to partially-ordered domains. We look into harnessing the dichotomy for the specific
classes of quantitative properties expressed by quantitative automata. These automata
contain finitely many states and rational-valued transition weights, and their
common value functions Inf, Sup, LimInf, LimSup, LimInfAvg, LimSupAvg, and DSum
map infinite words into the totallyordered domain of real numbers. In this automata-theoretic
setting, we establish a connection between quantitative safety and topological
continuity and provide an alternative characterization of quantitative safety
and liveness in terms of their boolean counterparts. For all common value functions,
we show how the safety closure of a quantitative automaton can be constructed
in PTime, and we provide PSpace-complete checks of whether a given quantitative
automaton is safe or live, with the exception of LimInfAvg and LimSupAvg automata,
for which the safety check is in ExpSpace. Moreover, for deterministic Sup, LimInf,
and LimSup automata, we give PTime decompositions into safe and live automata.
These decompositions enable the separation of techniques for safety and liveness
verification for quantitative specifications.
acknowledgement: We thank Christof Löding for pointing us to some results on PSpace-hardess
of universality problems and the anonymous reviewers for their helpful comments.
This work was supported in part by the ERC-2020-AdG 101020093 and the Israel Science
Foundation grant 2410/22.
alternative_title:
- LIPIcs
article_number: '17'
article_processing_charge: No
arxiv: 1
author:
- first_name: Udi
full_name: Boker, Udi
id: 31E297B6-F248-11E8-B48F-1D18A9856A87
last_name: Boker
- first_name: Thomas A
full_name: Henzinger, Thomas A
id: 40876CD8-F248-11E8-B48F-1D18A9856A87
last_name: Henzinger
orcid: 0000-0002-2985-7724
- first_name: Nicolas Adrien
full_name: Mazzocchi, Nicolas Adrien
id: b26baa86-3308-11ec-87b0-8990f34baa85
last_name: Mazzocchi
- first_name: Naci E
full_name: Sarac, Naci E
id: 8C6B42F8-C8E6-11E9-A03A-F2DCE5697425
last_name: Sarac
citation:
ama: 'Boker U, Henzinger TA, Mazzocchi NA, Sarac NE. Safety and liveness of quantitative
automata. In: 34th International Conference on Concurrency Theory. Vol
279. Schloss Dagstuhl - Leibniz-Zentrum für Informatik; 2023. doi:10.4230/LIPIcs.CONCUR.2023.17'
apa: 'Boker, U., Henzinger, T. A., Mazzocchi, N. A., & Sarac, N. E. (2023).
Safety and liveness of quantitative automata. In 34th International Conference
on Concurrency Theory (Vol. 279). Antwerp, Belgium: Schloss Dagstuhl - Leibniz-Zentrum
für Informatik. https://doi.org/10.4230/LIPIcs.CONCUR.2023.17'
chicago: Boker, Udi, Thomas A Henzinger, Nicolas Adrien Mazzocchi, and Naci E Sarac.
“Safety and Liveness of Quantitative Automata.” In 34th International Conference
on Concurrency Theory, Vol. 279. Schloss Dagstuhl - Leibniz-Zentrum für Informatik,
2023. https://doi.org/10.4230/LIPIcs.CONCUR.2023.17.
ieee: U. Boker, T. A. Henzinger, N. A. Mazzocchi, and N. E. Sarac, “Safety and liveness
of quantitative automata,” in 34th International Conference on Concurrency
Theory, Antwerp, Belgium, 2023, vol. 279.
ista: 'Boker U, Henzinger TA, Mazzocchi NA, Sarac NE. 2023. Safety and liveness
of quantitative automata. 34th International Conference on Concurrency Theory.
CONCUR: Conference on Concurrency Theory, LIPIcs, vol. 279, 17.'
mla: Boker, Udi, et al. “Safety and Liveness of Quantitative Automata.” 34th
International Conference on Concurrency Theory, vol. 279, 17, Schloss Dagstuhl
- Leibniz-Zentrum für Informatik, 2023, doi:10.4230/LIPIcs.CONCUR.2023.17.
short: U. Boker, T.A. Henzinger, N.A. Mazzocchi, N.E. Sarac, in:, 34th International
Conference on Concurrency Theory, Schloss Dagstuhl - Leibniz-Zentrum für Informatik,
2023.
conference:
end_date: 2023-09-23
location: Antwerp, Belgium
name: 'CONCUR: Conference on Concurrency Theory'
start_date: 2023-09-18
corr_author: '1'
date_created: 2023-07-14T10:00:15Z
date_published: 2023-09-01T00:00:00Z
date_updated: 2026-08-12T08:46:04Z
day: '01'
ddc:
- '000'
department:
- _id: GradSch
- _id: ToHe
doi: 10.4230/LIPIcs.CONCUR.2023.17
ec_funded: 1
external_id:
arxiv:
- '2307.06016'
isi:
- '001570542500017'
file:
- access_level: open_access
checksum: d40e57a04448ea5c77d7e1cfb9590a81
content_type: application/pdf
creator: esarac
date_created: 2023-07-14T12:03:48Z
date_updated: 2023-07-14T12:03:48Z
file_id: '13224'
file_name: CONCUR23.pdf
file_size: 755529
relation: main_file
success: 1
file_date_updated: 2023-07-14T12:03:48Z
has_accepted_license: '1'
intvolume: ' 279'
isi: 1
language:
- iso: eng
month: '09'
oa: 1
oa_version: Published Version
project:
- _id: 62781420-2b32-11ec-9570-8d9b63373d4d
call_identifier: H2020
grant_number: '101020093'
name: Vigilant Algorithmic Monitoring of Software
publication: 34th International Conference on Concurrency Theory
publication_identifier:
eissn:
- 1868-8969
isbn:
- '9783959772990'
publication_status: published
publisher: Schloss Dagstuhl - Leibniz-Zentrum für Informatik
quality_controlled: '1'
related_material:
record:
- id: '20147'
relation: dissertation_contains
status: public
- id: '20342'
relation: later_version
status: public
scopus_import: '1'
status: public
title: Safety and liveness of quantitative automata
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: conference
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 279
year: '2023'
...
---
_id: '13965'
abstract:
- lang: eng
text: Many modes and mechanisms of epigenetic inheritance have been elucidated in
eukaryotes. Most of them are relatively short-term, generally not exceeding one
or a few organismal generations. However, emerging evidence indicates that one
mechanism, cytosine DNA methylation, can mediate epigenetic inheritance over much
longer timescales, which are mostly or completely inaccessible in the laboratory.
Here we discuss the evidence for, and mechanisms and implications of, such long-term
epigenetic inheritance. We argue that compelling evidence supports the long-term
epigenetic inheritance of gene body methylation, at least in the model angiosperm
Arabidopsis thaliana, and that variation in such methylation can therefore serve
as an epigenetic basis for phenotypic variation in natural populations.
article_number: '102087'
article_processing_charge: Yes (via OA deal)
article_type: original
author:
- first_name: Elizabeth
full_name: Hollwey, Elizabeth
id: b8c4f54b-e484-11eb-8fdc-a54df64ef6dd
last_name: Hollwey
- first_name: Amy
full_name: Briffa, Amy
last_name: Briffa
- first_name: Martin
full_name: Howard, Martin
last_name: Howard
- first_name: Daniel
full_name: Zilberman, Daniel
id: 6973db13-dd5f-11ea-814e-b3e5455e9ed1
last_name: Zilberman
orcid: 0000-0002-0123-8649
citation:
ama: Hollwey E, Briffa A, Howard M, Zilberman D. Concepts, mechanisms and implications
of long-term epigenetic inheritance. Current Opinion in Genetics & Development.
2023;81(8). doi:10.1016/j.gde.2023.102087
apa: Hollwey, E., Briffa, A., Howard, M., & Zilberman, D. (2023). Concepts,
mechanisms and implications of long-term epigenetic inheritance. Current Opinion
in Genetics & Development. Elsevier. https://doi.org/10.1016/j.gde.2023.102087
chicago: Hollwey, Elizabeth, Amy Briffa, Martin Howard, and Daniel Zilberman. “Concepts,
Mechanisms and Implications of Long-Term Epigenetic Inheritance.” Current Opinion
in Genetics & Development. Elsevier, 2023. https://doi.org/10.1016/j.gde.2023.102087.
ieee: E. Hollwey, A. Briffa, M. Howard, and D. Zilberman, “Concepts, mechanisms
and implications of long-term epigenetic inheritance,” Current Opinion in Genetics
& Development, vol. 81, no. 8. Elsevier, 2023.
ista: Hollwey E, Briffa A, Howard M, Zilberman D. 2023. Concepts, mechanisms and
implications of long-term epigenetic inheritance. Current Opinion in Genetics
& Development. 81(8), 102087.
mla: Hollwey, Elizabeth, et al. “Concepts, Mechanisms and Implications of Long-Term
Epigenetic Inheritance.” Current Opinion in Genetics & Development,
vol. 81, no. 8, 102087, Elsevier, 2023, doi:10.1016/j.gde.2023.102087.
short: E. Hollwey, A. Briffa, M. Howard, D. Zilberman, Current Opinion in Genetics
& Development 81 (2023).
corr_author: '1'
date_created: 2023-08-06T22:01:10Z
date_published: 2023-08-01T00:00:00Z
date_updated: 2026-08-12T09:55:32Z
day: '01'
ddc:
- '570'
department:
- _id: DaZi
doi: 10.1016/j.gde.2023.102087
external_id:
isi:
- '001047020200001'
pmid:
- '37441873'
file:
- access_level: open_access
checksum: a294cd9506b80ed6ef218ef44ed32765
content_type: application/pdf
creator: dernst
date_created: 2023-08-07T08:32:26Z
date_updated: 2023-08-07T08:32:26Z
file_id: '13980'
file_name: 2023_CurrentOpinionGenetics_Hollwey.pdf
file_size: 2568632
relation: main_file
success: 1
file_date_updated: 2023-08-07T08:32:26Z
has_accepted_license: '1'
intvolume: ' 81'
isi: 1
issue: '8'
language:
- iso: eng
month: '08'
oa: 1
oa_version: Published Version
pmid: 1
publication: Current Opinion in Genetics & Development
publication_identifier:
eissn:
- 1879-0380
issn:
- 0959-437X
publisher: Elsevier
quality_controlled: '1'
scopus_import: '1'
status: public
title: Concepts, mechanisms and implications of long-term epigenetic inheritance
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 81
year: '2023'
...