From the 1 of 23 papers with an AI index.
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- University of Chinese Academy of SciencesCN7 papers
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4 papers · 1 filter
TXL Fusion: A Hybrid Machine Learning Framework Integrating Chemical Heuristics and Large Language Models for Topological Materials Discovery
Arif Ullah, Rajibul Islam, Yangming Huang +4
The paper presents TXL Fusion, a hybrid machine‑learning system that combines chemical heuristics, physics‑based descriptors, and large language model embeddings to classify and pr…
Quantum-inspired Chemical Rule for Discovering Topological Materials
Xinyu Xu, Rajibul Islam, Ghulam Hussain +5
Topological materials exhibit unique electronic structures that underpin both fundamental quantum phenomena and next-generation technologies, yet their discovery remains constraine…
Computational prediction of ferromagnetic AT6X6 kagome compounds
Shiya Chen, Zhen Zhang, Vladimir Antropov +1
We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome AT6X…
First-Principles Electronegativity Scale from the Atomic Mean Inner Potential
Jin-Cheng Zheng
Electronegativity is a cornerstone of chemical intuition, essential for rationalizing bonding, reactivity, and material properties. However, prevailing scales remain empirically de…