arXiv Machine Learning

The AI Theorist reveals excitonic structure in $\alpha$-RuCl$_3$

The paper introduces AI Theorist, a system of AI agents that autonomously discovers physical models by generating hypotheses, performing first‑principles calculations, and refining them based on evidence. Applied to the quantum material α‑RuCl₃, the system interprets optical and photocurrent data, revealing distinct excitonic states with different optical selection rules and spatial distributions. This marks the first demonstration of an AI system autonomously developing a physical model to explain previously unpublished experimental observations in a quantum material using first‑principles and many‑body calculations.

arXiv AI
Sep 10

The convergent laboratory: when AI reasoning, autonomous experiments, high performance and quantum computing reshape chemistry

The article titled "The convergent laboratory: when AI reasoning, autonomous experiments, high performance and quantum computing reshape chemistry" discusses insights from the TPC26 conference, where leaders from academia, national laboratories, and industry examined how AI, autonomous agents, self-driving labs, high‑performance computing, and quantum computing converge to accelerate materials science discovery. It presents firsthand experiences from researchers at the forefront of these technologies and argues that their simultaneous maturation marks a tipping point for transformative advances and productive disruption in chemical sciences.

By Eliu Huerta, Xiaoyun Wang, Geetika Gupta, Edward H. Sargent, Cameron J. Owen, Victor Fung, Abhishek Mitra, Austin Cheng, Emma Bouchard, Shams Mehdi
arXiv AI
Oct 15

Framework for an AI-Ready ARPES Community Database

arXiv:2610.15236v1 Announce Type: cross Abstract: Condensed matter stands to gain profoundly from widespread adoption of artificial intelligence (AI). However, its current means of data organization...

By Zhi-Xun Shen, Jin Gene Wong, Karen Lei, Leon Garcia, Felix Baumberger, Sergey Borisenko, Aaron Bostwick, Ting Cao, Tanny Chavez, Yulin Chen, Monika Choudhary, Andrea Damascelli, Dan Dessau, Thomas P. Devereaux, Sandy A. Ekahana, Alexei Fedorov, Atsushi Fujimori, Yucheng Guo, M. Zahid Hasan, Makoto Hashimoto, Yu He, Philip Hofmann, Zahid Hussain, Harold Y. Hwang, Zhurun Ji, Chunjing Jia, Timur K. Kim, Phil D. C. King, Takeshi Kondo, Alessandra Lanzara, Chun Lin, Donghui Lu, Matteo Michiardi, Sung-Kwan Mo, Brian Moritz, Laurenz Rettig, Eli Rotenberg, Takafumi Sato, Kyle M. Shen, Jonathan A. Sobota, Inna Vishik, Shuolong Yang, Ming Yi, Timothy Zaklama
Hugging Face Trending Papers
Jul 30

Can AI Follow In Einstein's Footsteps?

AI is accelerating physics discovery, but perhaps away from Einstein-level theory building. To understand this gap, we must recognize a striking trend: while being very successful, the most visible AI contributions to physics discovery appear to mirror the historical development of physics, but in reverse.

MIT News AI
Oct 18

Giving AI a “crystal clear” view of the materials world

New research enables AI models to perceive crystalline materials in three dimensions, allowing them to better understand and analyze the structure of these materials. By providing a clearer, more detailed view of the materials world, the study enhances the AI’s ability to reason about material properties. This advancement could improve the accuracy and usefulness of AI-driven material science investigations.

By Zach Winn | MIT News
arXiv Machine Learning
Sep 18

TetrisCNN for interpretable detection of phases of matter from experimental quantum simulator data

TetrisCNN is a convolutional neural network that uses parallel branches of differently shaped filters to learn sparse, interpretable latent representations directly in terms of spin correlators. Applied to experimental snapshots from two-dimensional Ising and XY quantum simulators measured in multiple bases, the network detects phase transitions and crossovers while expressing its decision boundaries as symbolic formulas built from experimentally measurable spin correlators. This approach bridges the gap between black‑box neural network methods and physically interpretable models, enabling automated detection of phases of matter from realistic, noisy experimental data.

By Kacper Cybi\'nski, Bj\"orn van Zwol, James Enouen, Guillaume Bornet, Thierry Lahaye, Antoine Browaeys, Antoine Georges, Anna Dawid
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
Hugging Face Trending Papers
Sep 17

TetrisCNN for interpretable detection of phases of matter from experimental quantum simulator data

TetrisCNN is a convolutional neural network that uses parallel branches of differently shaped filters to learn sparse, interpretable latent representations directly from spin correlators. Applied to experimental snapshots of two-dimensional Ising and XY quantum simulators, it detects phase transitions and crossovers while expressing its decision boundaries as symbolic formulas built from measurable spin correlators. This approach bridges the gap between black‑box neural networks and physically interpretable models, enabling automated discovery of new phases of matter from realistic, noisy experimental data.