KIM REVIEW
@kim-review.bsky.social
Commentaries on key articles in the domain of classical molecular simulations. Target articles represent critical new or foundational contributions to the field.
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www.kimreview.org
The Transformative Capability of Quantum-Accurate Machine Learning Interatomic Potentials
Alfredo Correa and Sebastien Hamel on Nguyen et al. (J Phys Chem Lett 2024), and contributions to research on atomic interactions under extreme pressure and temperature conditions
kimreview.org/commentaries...
Alfredo Correa and Sebastien Hamel on Nguyen et al. (J Phys Chem Lett 2024), and contributions to research on atomic interactions under extreme pressure and temperature conditions
kimreview.org/commentaries...
May 29, 2025 at 7:26 PM
The Transformative Capability of Quantum-Accurate Machine Learning Interatomic Potentials
Alfredo Correa and Sebastien Hamel on Nguyen et al. (J Phys Chem Lett 2024), and contributions to research on atomic interactions under extreme pressure and temperature conditions
kimreview.org/commentaries...
Alfredo Correa and Sebastien Hamel on Nguyen et al. (J Phys Chem Lett 2024), and contributions to research on atomic interactions under extreme pressure and temperature conditions
kimreview.org/commentaries...
From GAP to ACE to MACE
Noam Bernstein on extensions to the Gaussian approximation potential (GAP) formalism, as well as atomic cluster expansion and multilayer NN extension-based frameworks that maintain the good features and mitigate the limitations of the GAP approach.
doi.org/10.25950/67c...
Noam Bernstein on extensions to the Gaussian approximation potential (GAP) formalism, as well as atomic cluster expansion and multilayer NN extension-based frameworks that maintain the good features and mitigate the limitations of the GAP approach.
doi.org/10.25950/67c...
April 4, 2025 at 6:31 PM
From GAP to ACE to MACE
Noam Bernstein on extensions to the Gaussian approximation potential (GAP) formalism, as well as atomic cluster expansion and multilayer NN extension-based frameworks that maintain the good features and mitigate the limitations of the GAP approach.
doi.org/10.25950/67c...
Noam Bernstein on extensions to the Gaussian approximation potential (GAP) formalism, as well as atomic cluster expansion and multilayer NN extension-based frameworks that maintain the good features and mitigate the limitations of the GAP approach.
doi.org/10.25950/67c...
Present and future of atomistic simulations of dislocation plasticity
F Maresca, E van der Giessen
On Zepeda-Ruiz et al. (Nat. Mater. 2021): what ultra-large-scale atomistic simulations can teach us about plastic deformation of metallic single crystals...
kimreview.org/commentaries...
F Maresca, E van der Giessen
On Zepeda-Ruiz et al. (Nat. Mater. 2021): what ultra-large-scale atomistic simulations can teach us about plastic deformation of metallic single crystals...
kimreview.org/commentaries...
April 4, 2025 at 6:22 PM
Present and future of atomistic simulations of dislocation plasticity
F Maresca, E van der Giessen
On Zepeda-Ruiz et al. (Nat. Mater. 2021): what ultra-large-scale atomistic simulations can teach us about plastic deformation of metallic single crystals...
kimreview.org/commentaries...
F Maresca, E van der Giessen
On Zepeda-Ruiz et al. (Nat. Mater. 2021): what ultra-large-scale atomistic simulations can teach us about plastic deformation of metallic single crystals...
kimreview.org/commentaries...
Boltzmann Generators and the New Frontier of Computational Sampling in Many-Body Systems
A Coretti, S Falkner, J Weinreich, C Dellago, O A von Lilienfeld
On Noé et al. (Science, 2021) and the necessity for a new generation of sampling methods beyond molecular dynamics
kimreview.org/commentaries...
A Coretti, S Falkner, J Weinreich, C Dellago, O A von Lilienfeld
On Noé et al. (Science, 2021) and the necessity for a new generation of sampling methods beyond molecular dynamics
kimreview.org/commentaries...
April 4, 2025 at 6:15 PM
Boltzmann Generators and the New Frontier of Computational Sampling in Many-Body Systems
A Coretti, S Falkner, J Weinreich, C Dellago, O A von Lilienfeld
On Noé et al. (Science, 2021) and the necessity for a new generation of sampling methods beyond molecular dynamics
kimreview.org/commentaries...
A Coretti, S Falkner, J Weinreich, C Dellago, O A von Lilienfeld
On Noé et al. (Science, 2021) and the necessity for a new generation of sampling methods beyond molecular dynamics
kimreview.org/commentaries...
Ultra-sensitive binding response
by Stefano Angioletti-Uberti, Tine Curk
On the physical origins of superselectivity and how combinatorial entropy provides a fruitful point of view to understand ultra-sensitive responses involving multivalent agents
kimreview.org/commentaries...
by Stefano Angioletti-Uberti, Tine Curk
On the physical origins of superselectivity and how combinatorial entropy provides a fruitful point of view to understand ultra-sensitive responses involving multivalent agents
kimreview.org/commentaries...
April 4, 2025 at 5:35 PM
Ultra-sensitive binding response
by Stefano Angioletti-Uberti, Tine Curk
On the physical origins of superselectivity and how combinatorial entropy provides a fruitful point of view to understand ultra-sensitive responses involving multivalent agents
kimreview.org/commentaries...
by Stefano Angioletti-Uberti, Tine Curk
On the physical origins of superselectivity and how combinatorial entropy provides a fruitful point of view to understand ultra-sensitive responses involving multivalent agents
kimreview.org/commentaries...
ParSplice: strong exa-scaling of molecular dynamics
ParSplice is a molecular dynamics method for parallel-in-time trajectory generation, allowing this workhorse of in silico science to strong scale on massively parallel computers...
kimreview.org/commentaries...
ParSplice is a molecular dynamics method for parallel-in-time trajectory generation, allowing this workhorse of in silico science to strong scale on massively parallel computers...
kimreview.org/commentaries...
April 4, 2025 at 4:16 PM
ParSplice: strong exa-scaling of molecular dynamics
ParSplice is a molecular dynamics method for parallel-in-time trajectory generation, allowing this workhorse of in silico science to strong scale on massively parallel computers...
kimreview.org/commentaries...
ParSplice is a molecular dynamics method for parallel-in-time trajectory generation, allowing this workhorse of in silico science to strong scale on massively parallel computers...
kimreview.org/commentaries...
On the Atomic Cluster Expansion: interatomic potentials and beyond
ACE is being used extensively in newly emerging interatomic potentials based on machine learning. This commentary discusses the ACE framework and its potential impact.
kimreview.org/commentaries...
ACE is being used extensively in newly emerging interatomic potentials based on machine learning. This commentary discusses the ACE framework and its potential impact.
kimreview.org/commentaries...
April 4, 2025 at 4:07 PM
On the Atomic Cluster Expansion: interatomic potentials and beyond
ACE is being used extensively in newly emerging interatomic potentials based on machine learning. This commentary discusses the ACE framework and its potential impact.
kimreview.org/commentaries...
ACE is being used extensively in newly emerging interatomic potentials based on machine learning. This commentary discusses the ACE framework and its potential impact.
kimreview.org/commentaries...