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arXiv Machine Learning

Machine Learning-based Correlation of Charpy Impact Properties Between Sub-sized and Standard-sized Specimens for Nuclear Structural Materials

arXiv:2607. 10412v1 Announce Type: new Abstract: Reliable correlations of Charpy impact test results between sub-sized and full-sized specimens are essential for structural integrity assessments, particularly in nuclear applications, where spatial constraints and limited material volume restrict specimen size.

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arXiv Machine Learning
Jun 19

Evaluating Universal Machine Learning Force Fields Against Experimental Measurements

arXiv:2508. 05762v2 Announce Type: replace-cross Abstract: Universal machine learning force fields (UMLFFs) promise to revolutionize materials science by enabling rapid atomistic simulations across the periodic table.

By Sajid Mannan, Vaibhav Bihani, Carmelo Gonzales, Kin Long Kelvin Lee, Nitya Nand Gosvami, Sayan Ranu, Santiago Miret, N M Anoop Krishnan
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arXiv Machine Learning
Jun 18

Robust and Interpretable Adaptation of Equivariant Materials Foundation Models via Sparsity-promoting Fine-tuning

arXiv:2606. 18691v1 Announce Type: new Abstract: Pre-trained materials foundation models, or machine learning interatomic potentials, leverage general physicochemical knowledge to effectively approximate potential energy surfaces.

By Youngwoo Cho, Seunghoon Yi, Wooil Yang, Sungmo Kang, Young-woo Son, Jaegul Choo, Joonseok Lee, Soo Kyung Kim, Hongkee Yoon
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arXiv Machine Learning
Jun 9

Inverse design of bespoke interatomic potentials via active learning by information-matching

arXiv:2606. 08148v1 Announce Type: cross Abstract: Interatomic potentials (IPs) enable large-scale atomistic simulations beyond the reach of first-principles methods, but their predictive reliability depends critically on the selection of training data, quantified uncertainty, and model expressiveness.

By Yonatan Kurniawan (Department of Physics and Astronomy, Brigham Young University, Provo, UT, USA), Logan D. Williams (Lawrence Livermore National Laboratory, Livermore, CA, USA), Amit Samanta (Lawrence Livermore National Laboratory, Livermore, CA, USA), Ilia Nikiforov (Department of Aerospace Engineering and Mechanics, University of Minnesota, Minneapolis, MN, USA), Daniel Schwalbe-Koda (Department of Materials Science and Engineering, University of California, Los Angeles, CA, USA), Mark K. Transtrum (Cross Stream Consulting, Springville, UT, USA), Ellad B. Tadmor (Department of Aerospace Engineering and Mechanics, University of Minnesota, Minneapolis, MN, USA), Vincenzo Lordi (Lawrence Livermore National Laboratory, Livermore, CA, USA), Vasily V. Bulatov (Lawrence Livermore National Laboratory, Livermore, CA, USA)
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arXiv Machine Learning
2d ago

SPEAR: Structure Property Explainability with Attention Regularization

arXiv:2608. 13826v1 Announce Type: cross Abstract: Machine learning is increasingly used to learn structure property relationships from spectroscopic and diffraction data, yet its adoption in materials discovery is often limited by poor interpretability of model predictions.

By Aditya Raghavan, Utkarsh Pratiush, Dalton A. Pearl, Jade Holliman Jr, Katharine Page, Philip D Rack, Sergei V Kalinin
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arXiv Machine Learning
Jun 8

Reactivity-Informed Machine Learning for Performance Prediction and Design Space Exploration of Alkali-Activated Slag

arXiv:2606. 06765v1 Announce Type: cross Abstract: Establishing quantitative relationships among mix design, raw material properties, curing conditions, and performance remains a long-standing challenge in cementitious materials, particularly for alkali-activated materials with variable precursor and activator chemistry.

By Qiyao He, Zhanzhao Li, Kai Gong
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arXiv Machine Learning
Jun 19

Physics-Informed Discovery of Yield Functions in Plasticity via Convex Neural Representations

arXiv:2606. 19375v1 Announce Type: new Abstract: Identifying anisotropic yield functions remains challenging since yielding is not directly observed in full-field mechanical measurements, directional calibration can require many loading directions, and selecting an appropriate analytical form is nontrivial.

By Hyeonbin Moon, Donghyuk Cho, Jecheon Yu, Jeong Whan Yoon, Seunghwa Ryu
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arXiv AI
Jun 6

Finite Element-Based Material Learning via Automatic Differentiation: Learning constitutive neural network models from full-field deformation data

arXiv:2606. 05199v1 Announce Type: cross Abstract: The identification of constitutive neural network models from heterogeneous full-field deformation data provides a robust alternative to traditional calibration methods based on homogeneous stress-strain experiments, particularly given the high dimensionality of trainable parameters.

By Matthias Knipper, Chenyi Ji, Malte Brand, Kevin Linka
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