Saved in:
| Main Authors: | Ramlaoui, Ali, Duval, Alexandre, Bull, Hannah, Schmidt, Victor, Talbot, Hugues, Malliaros, Fragkiskos D., Musielewicz, Joseph |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2605.20581 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
LeMat-Traj: A Scalable and Unified Dataset of Materials Trajectories for Atomistic Modeling
by: Ramlaoui, Ali, et al.
Published: (2025)
by: Ramlaoui, Ali, et al.
Published: (2025)
Improving Molecular Modeling with Geometric GNNs: an Empirical Study
by: Ramlaoui, Ali, et al.
Published: (2024)
by: Ramlaoui, Ali, et al.
Published: (2024)
Generalization Bounds for Spectral GNNs via Fourier Domain Analysis
by: Martirosyan, Vahan A., et al.
Published: (2026)
by: Martirosyan, Vahan A., et al.
Published: (2026)
Catalyst GFlowNet for electrocatalyst design: A hydrogen evolution reaction case study
by: Podina, Lena, et al.
Published: (2025)
by: Podina, Lena, et al.
Published: (2025)
A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems
by: Duval, Alexandre, et al.
Published: (2023)
by: Duval, Alexandre, et al.
Published: (2023)
Graph Rewiring in GNNs to Mitigate Over-Squashing and Over-Smoothing: A Survey
by: Attali, Hugo, et al.
Published: (2024)
by: Attali, Hugo, et al.
Published: (2024)
Graph Rewiring in GNNs to Mitigate Over-Squashing and Over-Smoothing: A Survey
by: Attali, Hugo, et al.
Published: (2026)
by: Attali, Hugo, et al.
Published: (2026)
LeMat-Bulk: aggregating, and de-duplicating quantum chemistry materials databases
by: Siron, Martin, et al.
Published: (2025)
by: Siron, Martin, et al.
Published: (2025)
LTAU-FF: Loss Trajectory Analysis for Uncertainty in Atomistic Force Fields
by: Vita, Joshua A., et al.
Published: (2024)
by: Vita, Joshua A., et al.
Published: (2024)
TriForce: Lossless Acceleration of Long Sequence Generation with Hierarchical Speculative Decoding
by: Sun, Hanshi, et al.
Published: (2024)
by: Sun, Hanshi, et al.
Published: (2024)
Spin Dynamics from Atomistic Quantum Simulations
by: Drigo, Enrico, et al.
Published: (2026)
by: Drigo, Enrico, et al.
Published: (2026)
Unbiased Atomistic Predictions of Crystal Dislocation Dynamics using Bayesian Force Fields
by: Owen, Cameron J., et al.
Published: (2024)
by: Owen, Cameron J., et al.
Published: (2024)
Bridging Atomistic and Continuum Descriptions of Nanoscale Dislocation Loops in Tungsten
by: Lopez, Joseph Duque, et al.
Published: (2026)
by: Lopez, Joseph Duque, et al.
Published: (2026)
A Comprehensive Assessment and Benchmark Study of Large Atomistic Foundation Models for Phonons
by: Anam, Md Zaibul, et al.
Published: (2025)
by: Anam, Md Zaibul, et al.
Published: (2025)
Harnessing AtomisticSkills for Agentic Atomistic Research
by: Deng, Bowen, et al.
Published: (2026)
by: Deng, Bowen, et al.
Published: (2026)
Predicting Atomistic Transitions with Transformers
by: Tischler, Henry, et al.
Published: (2026)
by: Tischler, Henry, et al.
Published: (2026)
Uncertainty Quantification and Propagation in Atomistic Machine Learning
by: Dai, Jin, et al.
Published: (2024)
by: Dai, Jin, et al.
Published: (2024)
Atomistic Modeling of Martensitic Phase Transition in Hexamethylbenzene
by: Fahim, Zarif, et al.
Published: (2025)
by: Fahim, Zarif, et al.
Published: (2025)
Cometh: A continuous-time discrete-state graph diffusion model
by: Siraudin, Antoine, et al.
Published: (2024)
by: Siraudin, Antoine, et al.
Published: (2024)
Atomistic modeling of uranium monocarbide with a machine learning interatomic potential
by: Alzate-Vargas, Lorena, et al.
Published: (2025)
by: Alzate-Vargas, Lorena, et al.
Published: (2025)
Robustness of Local Predictions in Atomistic Machine Learning Models
by: Chong, Sanggyu, et al.
Published: (2023)
by: Chong, Sanggyu, et al.
Published: (2023)
Atomistic theory of the phonon angular momentum Hall effect
by: Lopez, Daniel A. Bustamante, et al.
Published: (2026)
by: Lopez, Daniel A. Bustamante, et al.
Published: (2026)
Generalized Representative Structures for Atomistic Systems
by: Goff, James M., et al.
Published: (2024)
by: Goff, James M., et al.
Published: (2024)
Improved Uncertainty Estimation of Graph Neural Network Potentials Using Engineered Latent Space Distances
by: Musielewicz, Joseph, et al.
Published: (2024)
by: Musielewicz, Joseph, et al.
Published: (2024)
Accessing Numerical Energy Hessians with Graph Neural Network Potentials and Their Application in Heterogeneous Catalysis
by: Wander, Brook, et al.
Published: (2024)
by: Wander, Brook, et al.
Published: (2024)
Stochastic Modeling of Anisotropic Strength Surfaces from Atomistic Simulations
by: Bonacci, Alexander, et al.
Published: (2026)
by: Bonacci, Alexander, et al.
Published: (2026)
Uncertainty Quantification in Atomistic Simulations of Silicon using Interatomic Potentials
by: Best, I. R., et al.
Published: (2024)
by: Best, I. R., et al.
Published: (2024)
Mechanical Properties of Au Coated Si Nanowafer: an Atomistic Study
by: Nahian, Shahriar, et al.
Published: (2020)
by: Nahian, Shahriar, et al.
Published: (2020)
Atomistic modelling of all dislocations and twins in HCP and BCC Ti
by: Wen, Tongqi, et al.
Published: (2022)
by: Wen, Tongqi, et al.
Published: (2022)
Stability by Design: Atomistic Insights into Hydrolysis-Driven MOF Degradation
by: Yacham, Ashok, et al.
Published: (2025)
by: Yacham, Ashok, et al.
Published: (2025)
Atomistic modeling of the hygromechanical properties of amorphous Polyamide 6,6
by: Gadelrab, Karim, et al.
Published: (2026)
by: Gadelrab, Karim, et al.
Published: (2026)
Atomistically informed phase field study of austenite grain growth
by: Suhane, Ayush, et al.
Published: (2025)
by: Suhane, Ayush, et al.
Published: (2025)
Leveraging Machine Learning Force Fields (MLFFs) to Simulate Large Atomistic Systems for Fidelity Improvement of Superconducting Qubits and Sensors
by: Smidstrup, Søren, et al.
Published: (2025)
by: Smidstrup, Søren, et al.
Published: (2025)
LAMBench: A Benchmark for Large Atomistic Models
by: Peng, Anyang, et al.
Published: (2025)
by: Peng, Anyang, et al.
Published: (2025)
Thermal Conductivity Predictions with Foundation Atomistic Models
by: Póta, Balázs, et al.
Published: (2024)
by: Póta, Balázs, et al.
Published: (2024)
Atomistic Simulations of Short-range Ordering with Light Interstitials in Inconel Superalloys
by: Dolžal, Tyler D., et al.
Published: (2025)
by: Dolžal, Tyler D., et al.
Published: (2025)
Atomistic-informed phase field modeling of magnesium twin growth by disconnections
by: Hu, Yang, et al.
Published: (2024)
by: Hu, Yang, et al.
Published: (2024)
Atomistic insight into the effects of solute and pressure on phase transformation in titanium alloys
by: Chen, Huicong, et al.
Published: (2025)
by: Chen, Huicong, et al.
Published: (2025)
Atomistic simulations of thermodynamic properties of liquid gallium from first principles
by: Wu, Hongyu, et al.
Published: (2023)
by: Wu, Hongyu, et al.
Published: (2023)
Atomistic Simulations of Cation Distribution and Defect Effects on the Performance of Substituted Ferrites
by: Li, Jiahao, et al.
Published: (2025)
by: Li, Jiahao, et al.
Published: (2025)
Similar Items
-
LeMat-Traj: A Scalable and Unified Dataset of Materials Trajectories for Atomistic Modeling
by: Ramlaoui, Ali, et al.
Published: (2025) -
Improving Molecular Modeling with Geometric GNNs: an Empirical Study
by: Ramlaoui, Ali, et al.
Published: (2024) -
Generalization Bounds for Spectral GNNs via Fourier Domain Analysis
by: Martirosyan, Vahan A., et al.
Published: (2026) -
Catalyst GFlowNet for electrocatalyst design: A hydrogen evolution reaction case study
by: Podina, Lena, et al.
Published: (2025) -
A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems
by: Duval, Alexandre, et al.
Published: (2023)