Copertina

Force field optimization by end-to-end differentiable atomistic simulation

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Gangan, Abhijeet S., Schoenholz, Samuel S., Cubuk, Ekin Dogus, Bauchy, Mathieu, Krishnan, N. M. Anoop
Natura:	Preprint
Pubblicazione:	2024
Soggetti:	Materials Science Disordered Systems and Neural Networks
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Transferable potential for molecular dynamics simulations of borosilicate glasses and structural comparison of machine learning optimized parameters
di: Yang, Kai, et al.
Pubblicazione: (2025)

Predicting and Interpreting Energy Barriers of Metallic Glasses with Graph Neural Networks
di: Li, Haoyu, et al.
Pubblicazione: (2023)

On phase separation and crystallization of Ge-rich GeSbTe alloys from atomistic simulations with a machine learning interatomic potential
di: Kheir, Omar Abou El, et al.
Pubblicazione: (2026)

Electronic structure prediction of medium and high entropy alloys across composition space
di: Pathrudkar, Shashank, et al.
Pubblicazione: (2024)

Multi-Output Convolutional Neural Network for Improved Parameter Extraction in Time-Resolved Electrostatic Force Microscopy Data
di: Breshears, Madeleine D., et al.
Pubblicazione: (2025)

Discovering new photovoltaics using optimal transport theory
di: Walker, Matthew A. H., et al.
Pubblicazione: (2026)

Thermal transport of glasses via machine learning driven simulations
di: Pegolo, Paolo, et al.
Pubblicazione: (2024)

Anisotropic Crystallization Kinetics and Interfacial Dynamics of Phase-Change Material Sb$_2$S$_3$ from Machine Learning Force Field Simulations
di: Chakraborty, Souvik, et al.
Pubblicazione: (2026)

Surprisingly High Redundancy in Electronic Structure Data Across Materials Explained by Low Intrinsic Dimensionality
di: Hossain, Sazzad, et al.
Pubblicazione: (2025)

Dislocations in the elastic fields of randomly distributed defects
di: Wu, Ronghai, et al.
Pubblicazione: (2025)

Elastic properties of fluid mercury across the metal-nonmetal transition: Ab initio simulation study
di: Bryk, T., et al.
Pubblicazione: (2025)

Machine learning for characterizing uncertain elastic properties of fused filament fabricated materials for topology optimization applications
di: Kazemi, Zahra, et al.
Pubblicazione: (2024)

Learning the Electronic Hamiltonian of Large Atomic Structures
di: Xia, Chen Hao, et al.
Pubblicazione: (2025)

Numerical investigation of the equilibrium Kauzmann transition in a two-dimensional atomistic glass
di: Jung, Gerhard, et al.
Pubblicazione: (2025)

Unveiling the crystallization kinetics in Ge-rich Ge$_x$Te alloys by large scale simulations with a machine-learned interatomic potential
di: Baratella, Dario, et al.
Pubblicazione: (2024)

Frontier orbitals control dynamical disorder in molecular semiconductors
di: Neef, Alexander, et al.
Pubblicazione: (2024)

Electrical conductivity of crack-template-based transparent conducting films: mean-field approximation, effective medium theory, and simulation
di: Tarasevich, Yuri Yu., et al.
Pubblicazione: (2026)

Machine learning potential as a guide for eutectic in ultra-refractory multicomponent ceramics
di: Valiulin, V. E., et al.
Pubblicazione: (2026)

Compositional Effects on Structure, Dynamics, Thermodynamic and Mechanical Properties of Zr-Cu-Al alloys
di: Soni, Kamal G., et al.
Pubblicazione: (2025)

Relationship between the shear modulus and volume relaxation in high-entropy metallic glasses: experiment and physical origin
di: Khmyrov, R. S., et al.
Pubblicazione: (2024)

Disorder-induced instability of a Weyl nodal loop semimetal towards a diffusive topological metal with protected multifractal surface states
di: Silva, João S., et al.
Pubblicazione: (2024)

Non-isothermal flow of Al-, Co- and Cu-based alloys made in different spatial configurations or structural states: model and experimental study
di: Berezner, A. D., et al.
Pubblicazione: (2026)

Morphotropic Phase Boundary (MPB) Induced Enhancement of Ferroelectric and Piezoelectric Properties in Li and Ta modified K0.5Na0.5NbO3
di: Sahoo, Satyaranjan, et al.
Pubblicazione: (2025)

Deep Generative Learning of Magnetic Frustration in Artificial Spin Ice from Magnetic Force Microscopy Images
di: Neogi, Arnab, et al.
Pubblicazione: (2025)

Cooperative atomic motion during shear deformation in metallic glass
di: Shiihara, Yoshinori, et al.
Pubblicazione: (2025)

Iron phosphate glass structure at different length scale with emphasis on the medium range: a classical molecular dynamic study
di: Singh, Shakti, et al.
Pubblicazione: (2024)

Computational Study of Density Fluctuation-Induced Shear Bands Formation in Bulk Metallic Glasses
di: Zhu, Siya, et al.
Pubblicazione: (2025)

Calculating the Stability of Different Surfaces of GaAsxP1-x Mixed-Crystals using the Virtual Crystal Approximation
di: Karmo, Marsel, et al.
Pubblicazione: (2023)

Interpretable Graph Neural Networks for Classifying Structure and Magnetism in Delafossite Compounds
di: Joseph, Jovin Ryan, et al.
Pubblicazione: (2025)

Electron-phonon couplings in polymorphous crystals
di: Zacharias, Marios, et al.
Pubblicazione: (2025)

Edge-Aware Graph Attention Model for Structural Optimization of High Entropy Carbides
di: Mangalassery, Neethu Mohan, et al.
Pubblicazione: (2025)

Machine Learning Potential Powered Insights into the Mechanical Stability of Amorphous Li-Si Alloys
di: Wei, Zixiong, et al.
Pubblicazione: (2024)

Suppression of Metallic Transport in Nitrogen-rich Two-Dimensional Transition Metal Nitrides
di: Gao, Hongze, et al.
Pubblicazione: (2026)

Magnetic properties of diluted hexaferrites
di: Sowadski, Logan, et al.
Pubblicazione: (2024)

Bayesian exploration of the composition space of CuZrAl metallic glasses for mechanical properties
di: Mäkinen, Tero, et al.
Pubblicazione: (2024)

Thermoelectric performance of Ni-Au metallic alloys determined by resonant scattering
di: Pryga, Kacper, et al.
Pubblicazione: (2025)

Simulations of High Temperature Decomposition of Metal-Organic Frameworks to form Amorphous Catalysts
di: Edwards, Connor W., et al.
Pubblicazione: (2026)

Responsive Disorder in a Metal-Organic Framework Enables Solid-State Reservoir Computing
di: Greenbaum, Guy, et al.
Pubblicazione: (2026)

Unveiling the early stage evolution of local atomic structures in the crystallization process of a metallic glass
di: Ma, Lin, et al.
Pubblicazione: (2024)

Discovery of Spin-Crossover Candidates with Equivariant Graph Neural Networks and Relevance-Based Classification
di: Albavera-Mata, Angel, et al.
Pubblicazione: (2025)