arXiv Machine Learning

Multi-Adapter PPO: A Cross-Attention Enhanced Wavelength Selection Framework for LIBS Quantitative Analysis

arXiv:2606. 17476v1 Announce Type: new Abstract: Laser-induced breakdown spectroscopy (LIBS) quantitative analysis faces critical challenges in wavelength selection due to high-dimensional spectral data and the fundamental trade-off between prediction accuracy and feature efficiency.

arXiv Machine Learning
Jul 31

Robust Wavelength Selection for Partial Least Squares Sugar Content Estimation Using Combinatorial Bayesian Optimization

arXiv:2607. 27645v1 Announce Type: cross Abstract: Wavelength selection is one of the important preprocessing methods in near-infrared spectroscopy to improve prediction accuracy and interpretability of spectral data.

By Mitsunobu Kanebako, Ami S. Koshikawa, Masaru Hitomi, Takuro Tanaka, Mahito Chiba, Maiko Mori, Masayuki Ohzeki
arXiv Machine Learning
Jul 21

SpecXMaster Technical Report

arXiv:2603. 23101v3 Announce Type: replace Abstract: Intelligent spectroscopy serves as a pivotal element in AI-driven closed-loop scientific discovery, functioning as the critical bridge between matter structure and artificial intelligence.

By Yutang Ge, Yaning Cui, Hanzheng Li, Jun-Jie Wang, Fanjie Xu, Jinhan Dong, Yongqi Jin, Dongxu Cui, Peng Jin, Guojiang Zhao, Hengxing Cai, Tianci Yangfeng, Xueqing Chen, Hongshuai Wang, Rong Zhu, Linfeng Zhang, Xiaohong Ji, Zhifeng Gao
arXiv Machine Learning
Sep 15

Exploring new directions in enhancing the ACTS parameter optimization suite

The article investigates how Bayesian optimization can improve the ACTS parameter optimization suite for charged‑particle reconstruction. By comparing Expected Improvement and Upper Confidence Bound with TPE and random search on an eight‑parameter problem, extending the best method to fifteen parameters, and applying Expected Hypervolume Improvement for multi‑objective tuning, the study shows that Bayesian acquisition methods find strong configurations earlier and maintain advantages in held‑out validation. The results demonstrate that Bayesian optimization enhances ACTS auto‑tuning through more efficient evaluations, broader search spaces, and the ability to select from non‑dominated trade‑off solutions.

By Chance LaVoie, Qi Bin Lei, Rocky Bala Garg, Lauren Tompkins
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
arXiv Machine Learning
Jul 14

Modernizing HEBO: a robust Bayesian optimization baseline for practical heteroskedastic and non-stationary problems

arXiv:2607. 10669v1 Announce Type: new Abstract: Bayesian optimization is increasingly used to guide data-efficient experimentation in chemistry, materials science, and related laboratory settings, but its practical performance depends strongly on how well surrogate-model assumptions match the geometry and noise structure of the underlying objective.

By L. A. Zhukov, E. V. Shaburova, D. V. Antonets