Force field optimization by end-to-end differentiable atomistic simulation
Fuente:
arXiv
Saved in:
| Main Authors: | Gangan, Abhijeet S., Schoenholz, Samuel S., Cubuk, Ekin Dogus, Bauchy, Mathieu, Krishnan, N. M. Anoop |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Transferable potential for molecular dynamics simulations of borosilicate glasses and structural comparison of machine learning optimized parameters
by: Yang, Kai, et al.
Published: (2025)
by: Yang, Kai, et al.
Published: (2025)
Predicting and Interpreting Energy Barriers of Metallic Glasses with Graph Neural Networks
by: Li, Haoyu, et al.
Published: (2023)
by: Li, Haoyu, et al.
Published: (2023)
On phase separation and crystallization of Ge-rich GeSbTe alloys from atomistic simulations with a machine learning interatomic potential
by: Kheir, Omar Abou El, et al.
Published: (2026)
by: Kheir, Omar Abou El, et al.
Published: (2026)
Electronic structure prediction of medium and high entropy alloys across composition space
by: Pathrudkar, Shashank, et al.
Published: (2024)
by: Pathrudkar, Shashank, et al.
Published: (2024)
Multi-Output Convolutional Neural Network for Improved Parameter Extraction in Time-Resolved Electrostatic Force Microscopy Data
by: Breshears, Madeleine D., et al.
Published: (2025)
by: Breshears, Madeleine D., et al.
Published: (2025)
Discovering new photovoltaics using optimal transport theory
by: Walker, Matthew A. H., et al.
Published: (2026)
by: Walker, Matthew A. H., et al.
Published: (2026)
Thermal transport of glasses via machine learning driven simulations
by: Pegolo, Paolo, et al.
Published: (2024)
by: Pegolo, Paolo, et al.
Published: (2024)
Anisotropic Crystallization Kinetics and Interfacial Dynamics of Phase-Change Material Sb$_2$S$_3$ from Machine Learning Force Field Simulations
by: Chakraborty, Souvik, et al.
Published: (2026)
by: Chakraborty, Souvik, et al.
Published: (2026)
Surprisingly High Redundancy in Electronic Structure Data Across Materials Explained by Low Intrinsic Dimensionality
by: Hossain, Sazzad, et al.
Published: (2025)
by: Hossain, Sazzad, et al.
Published: (2025)
Dislocations in the elastic fields of randomly distributed defects
by: Wu, Ronghai, et al.
Published: (2025)
by: Wu, Ronghai, et al.
Published: (2025)
Elastic properties of fluid mercury across the metal-nonmetal transition: Ab initio simulation study
by: Bryk, T., et al.
Published: (2025)
by: Bryk, T., et al.
Published: (2025)
Machine learning for characterizing uncertain elastic properties of fused filament fabricated materials for topology optimization applications
by: Kazemi, Zahra, et al.
Published: (2024)
by: Kazemi, Zahra, et al.
Published: (2024)
Learning the Electronic Hamiltonian of Large Atomic Structures
by: Xia, Chen Hao, et al.
Published: (2025)
by: Xia, Chen Hao, et al.
Published: (2025)
Numerical investigation of the equilibrium Kauzmann transition in a two-dimensional atomistic glass
by: Jung, Gerhard, et al.
Published: (2025)
by: Jung, Gerhard, et al.
Published: (2025)
Unveiling the crystallization kinetics in Ge-rich Ge$_x$Te alloys by large scale simulations with a machine-learned interatomic potential
by: Baratella, Dario, et al.
Published: (2024)
by: Baratella, Dario, et al.
Published: (2024)
Frontier orbitals control dynamical disorder in molecular semiconductors
by: Neef, Alexander, et al.
Published: (2024)
by: Neef, Alexander, et al.
Published: (2024)
Electrical conductivity of crack-template-based transparent conducting films: mean-field approximation, effective medium theory, and simulation
by: Tarasevich, Yuri Yu., et al.
Published: (2026)
by: Tarasevich, Yuri Yu., et al.
Published: (2026)
Machine learning potential as a guide for eutectic in ultra-refractory multicomponent ceramics
by: Valiulin, V. E., et al.
Published: (2026)
by: Valiulin, V. E., et al.
Published: (2026)
Compositional Effects on Structure, Dynamics, Thermodynamic and Mechanical Properties of Zr-Cu-Al alloys
by: Soni, Kamal G., et al.
Published: (2025)
by: Soni, Kamal G., et al.
Published: (2025)
Relationship between the shear modulus and volume relaxation in high-entropy metallic glasses: experiment and physical origin
by: Khmyrov, R. S., et al.
Published: (2024)
by: Khmyrov, R. S., et al.
Published: (2024)
Disorder-induced instability of a Weyl nodal loop semimetal towards a diffusive topological metal with protected multifractal surface states
by: Silva, João S., et al.
Published: (2024)
by: Silva, João S., et al.
Published: (2024)
Non-isothermal flow of Al-, Co- and Cu-based alloys made in different spatial configurations or structural states: model and experimental study
by: Berezner, A. D., et al.
Published: (2026)
by: Berezner, A. D., et al.
Published: (2026)
Morphotropic Phase Boundary (MPB) Induced Enhancement of Ferroelectric and Piezoelectric Properties in Li and Ta modified K0.5Na0.5NbO3
by: Sahoo, Satyaranjan, et al.
Published: (2025)
by: Sahoo, Satyaranjan, et al.
Published: (2025)
Deep Generative Learning of Magnetic Frustration in Artificial Spin Ice from Magnetic Force Microscopy Images
by: Neogi, Arnab, et al.
Published: (2025)
by: Neogi, Arnab, et al.
Published: (2025)
Cooperative atomic motion during shear deformation in metallic glass
by: Shiihara, Yoshinori, et al.
Published: (2025)
by: Shiihara, Yoshinori, et al.
Published: (2025)
Iron phosphate glass structure at different length scale with emphasis on the medium range: a classical molecular dynamic study
by: Singh, Shakti, et al.
Published: (2024)
by: Singh, Shakti, et al.
Published: (2024)
Computational Study of Density Fluctuation-Induced Shear Bands Formation in Bulk Metallic Glasses
by: Zhu, Siya, et al.
Published: (2025)
by: Zhu, Siya, et al.
Published: (2025)
Calculating the Stability of Different Surfaces of GaAsxP1-x Mixed-Crystals using the Virtual Crystal Approximation
by: Karmo, Marsel, et al.
Published: (2023)
by: Karmo, Marsel, et al.
Published: (2023)
Interpretable Graph Neural Networks for Classifying Structure and Magnetism in Delafossite Compounds
by: Joseph, Jovin Ryan, et al.
Published: (2025)
by: Joseph, Jovin Ryan, et al.
Published: (2025)
Electron-phonon couplings in polymorphous crystals
by: Zacharias, Marios, et al.
Published: (2025)
by: Zacharias, Marios, et al.
Published: (2025)
Edge-Aware Graph Attention Model for Structural Optimization of High Entropy Carbides
by: Mangalassery, Neethu Mohan, et al.
Published: (2025)
by: Mangalassery, Neethu Mohan, et al.
Published: (2025)
Machine Learning Potential Powered Insights into the Mechanical Stability of Amorphous Li-Si Alloys
by: Wei, Zixiong, et al.
Published: (2024)
by: Wei, Zixiong, et al.
Published: (2024)
Suppression of Metallic Transport in Nitrogen-rich Two-Dimensional Transition Metal Nitrides
by: Gao, Hongze, et al.
Published: (2026)
by: Gao, Hongze, et al.
Published: (2026)
Magnetic properties of diluted hexaferrites
by: Sowadski, Logan, et al.
Published: (2024)
by: Sowadski, Logan, et al.
Published: (2024)
Bayesian exploration of the composition space of CuZrAl metallic glasses for mechanical properties
by: Mäkinen, Tero, et al.
Published: (2024)
by: Mäkinen, Tero, et al.
Published: (2024)
Thermoelectric performance of Ni-Au metallic alloys determined by resonant scattering
by: Pryga, Kacper, et al.
Published: (2025)
by: Pryga, Kacper, et al.
Published: (2025)
Simulations of High Temperature Decomposition of Metal-Organic Frameworks to form Amorphous Catalysts
by: Edwards, Connor W., et al.
Published: (2026)
by: Edwards, Connor W., et al.
Published: (2026)
Responsive Disorder in a Metal-Organic Framework Enables Solid-State Reservoir Computing
by: Greenbaum, Guy, et al.
Published: (2026)
by: Greenbaum, Guy, et al.
Published: (2026)
Unveiling the early stage evolution of local atomic structures in the crystallization process of a metallic glass
by: Ma, Lin, et al.
Published: (2024)
by: Ma, Lin, et al.
Published: (2024)
Discovery of Spin-Crossover Candidates with Equivariant Graph Neural Networks and Relevance-Based Classification
by: Albavera-Mata, Angel, et al.
Published: (2025)
by: Albavera-Mata, Angel, et al.
Published: (2025)
Similar Items
-
Transferable potential for molecular dynamics simulations of borosilicate glasses and structural comparison of machine learning optimized parameters
by: Yang, Kai, et al.
Published: (2025) -
Predicting and Interpreting Energy Barriers of Metallic Glasses with Graph Neural Networks
by: Li, Haoyu, et al.
Published: (2023) -
On phase separation and crystallization of Ge-rich GeSbTe alloys from atomistic simulations with a machine learning interatomic potential
by: Kheir, Omar Abou El, et al.
Published: (2026) -
Electronic structure prediction of medium and high entropy alloys across composition space
by: Pathrudkar, Shashank, et al.
Published: (2024) -
Multi-Output Convolutional Neural Network for Improved Parameter Extraction in Time-Resolved Electrostatic Force Microscopy Data
by: Breshears, Madeleine D., et al.
Published: (2025)