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arXiv AI

Decision-Focused Active Learning for Scale-Aware Critical-Materials Recovery

The paper presents a decision‑focused active learning framework for optimizing scale‑aware recovery of critical materials, using data from the Pacific Northwest National Laboratory’s CICERO workflow on autonomous selective precipitation. By adaptively selecting experiments based on prior results, the method achieves the best recorded enrichment of recycled neodymium‑iron‑boron magnets with roughly half the number of experiments compared to non‑adaptive approaches, and demonstrates similar efficiency for samarium‑cobalt magnets. The authors propose a Bayesian risk‑based batch selection strategy and outline a prospective test plan with standardized logging and economic validation.

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SCALE: Simulation-Calibrated Amortized Learning for Energy Materials (A hybrid architecture connecting deterministic modeling, real-world data, and transformer-scale inference for accelerated energy-materials discovery)

SCALE (Simulation‑Calibrated Amortized Learning for Energy Materials) is a physics‑grounded learning architecture that fuses deterministic scientific operators, experimental calibration, and transformer‑scale inference to accelerate the discovery of energy materials. It converts expensive mechanistic computations and measured data into reusable models for rapid screening, ranking, inverse design, and active learning. In a case study on solid‑state metal‑hydride hydrogen‑storage, SCALE calibrated a phase‑equilibrium capacity operator against 381 experimental anchors, generated 5,000 teacher labels, and used a 2.90‑million‑parameter edge‑biased graph transformer to achieve high surrogate fidelity (MAE 0.0582 wt% H₂, RMSE 0.0833 wt% H₂, R² 0.9927, Pearson r 0.9963) while reducing per‑candidate screening cost by 10⁷–10⁸ times.

By Kuan Huang, Bo Bai
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arXiv Machine Learning
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Non-Linear Model-Based Sequential Decision-Making in Agriculture

arXiv:2509. 01924v4 Announce Type: replace-cross Abstract: Agricultural decision-making faces a dual challenge: sustaining high yields to meet global food security needs while reducing the environmental impacts of input use, including fertilizer losses and other agrochemical applications such as herbicides, insecticides, and fungicides.

By Sakshi Arya, Wentao Lin
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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 AI
Jun 9

A Multi-Agent System for IPMSM Design Optimization via an FEA-AI Hybrid Approach

arXiv:2606. 09037v1 Announce Type: new Abstract: Interior permanent magnet synchronous motor (IPMSM) design requires balancing conflicting objectives and multi-physics constraints, while modern optimization workflows face three bottlenecks: manual problem setup, high finite element analysis (FEA) cost, and unreliable surrogate-based search in sparse or out-of-distribution regions.

By Jinseong Han, Sunwoong Yang, Namwoo Kang
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