72 citations · 218 across the 28 of their papers we have counts for
30 papers
Continuous-Time Quantum Walks based Graph Neural Network
Yuliang Zhan, Zefeng Gao, Jian Li +2
Graph Neural Networks (GNNs) are widely used on graph-structured data, but most suffer from two key weaknesses. First, message passing behaves as a low-pass filter under the homoph…
Screening phonon-mediated superconductors from static orbital Hamiltonians
Jian-Feng Zhang, Ze-Feng Gao, Xiao-Qi Han +6
The first-principles search for superconductors is severely limited by the high cost of electron-phonon coupling (EPC) calculations. Here we develop a low-cost, physically transpar…
Twist-induced magnetic topological phase transition in stacked altermagnetic CrO
Zi-Hao Ding, Ze-Feng Gao, Xiang-Hua Kong +2
Interlayer twisting offers a geometric route to controlling electronic states, but whether it can simultaneously reconstruct magnetic symmetry and band topology remains unclear. He…
Emergent d-wave altermagnetism in chlorine-adsorbed FeSe monolayer
Zi-Hao Ding, Ze-Feng Gao, Kai Liu +2
The recent emergence of altermagnetism has opened new frontiers in condensed matter physics, yet material platforms capable of hosting both intrinsic altermagnetic order and superc…
PhononScore: a phonon-aware scoring function for dynamical stability
Xiao-Qi Han, Ze-Feng Gao, Zhong-Yi Lu
In recent years, crystal generation models have enabled the design of massive numbers of candidate materials. However, the lack of dynamical stability among generated structures ha…
NQS-Agent: Health-Aware Agentic Hyperparameter Optimization for Neural-Network Quantum States
Jia-Qi Wang, Xiao-Qi Han, Ze-Feng Gao +2
Neural-network quantum states (NQS) provide expressive variational representations for strongly correlated quantum many-body systems, but their practical accuracy depends sensitive…
InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery
Wen-Kao Li, Ze-Feng Gao, Peng-Jie Guo +2
Inverse materials design starts from target functionality and searches for structures that can realize it. Its value in closed-loop discovery depends not only on prediction perform…
PhononBench-MP40: a spectrum-resolved benchmark dataset for phonon stability
Wen-Kao Li, Ze-Feng Gao, Zhong-Yi Lu
Imaginary phonon modes remain a practical bottleneck in computational materials screening because otherwise plausible structures can be locally dynamically unstable under a chosen…
LEAP: A closed-loop framework for perovskite precursor additive discovery
Xin-De Wang, Zhi-Rui Chen, Ze-Feng Gao +3
Efficient discovery of precursor additives is essential for improving the performance of perovskite solar cells, yet the large chemical space makes conventional trial-and-error scr…
Strategic Over-Parameterization for Generalizable Low-Rank Adaptation
Jing Gao, Zhong-Yi Lu, Pan Zhang +1
Adapting large language models (LLMs) to downstream tasks via full fine-tuning is increasingly impractical due to its computational and memory demands. Parameter-efficient fine-tun…
Bridging Crystal Structure and Material Properties via Bond-Centric Descriptors
Jian-Feng Zhang, Ze-Feng Gao, Xiao-Qi Han +7
Although chemical bonding is the fundamental mechanistic bridge connecting atomic structure to macroscopic material properties, current data-driven materials science largely treats…
PhononBench:A Large-Scale Phonon-Based Benchmark for Dynamical Stability in Crystal Generation
Xiao-Qi Han, Ze-Feng Gao, Wen-Kao Li +2
In recent years, generative artificial intelligence has made significant advances in the design of crystalline materials, giving rise to approaches based on graph neural networks,…
Anomalous charge density wave in altermagnetism
Zi-Hao Ding, Lei Wang, Zhen-Feng Ouyang +6
Exploring the intricate interplay between magnetism and charge density waves has long been a fundamental pursuit at the forefront of condensed matter research. In this letter, base…
Superconductivity in atom-intercalated quaternary hydrides under ambient pressure
Bo-Wen Yao, Zhenfeng Ouyang, Xiao-Qi Han +4
Hydrogen-rich materials are the most promising candidates for high-temperature conventional superconductors under ambient pressure. Multinary hydrides have abundant structural conf…
Stacking-induced type-II quantum spin Hall insulators with high spin Chern number in unconventional magnetism
Chao-Yang Tan, Panjun Feng, Ze-Feng Gao +3
While stacking two type-I quantum spin Hall insulators typically results in a trivial insulator, the behavior of the assembly of type-II quantum spin Hall insulators remains unexpl…
Perovskite-R1: a domain-specialized large language model for intelligent discovery of precursor additives and experimental design
Xin-De Wang, Zhi-Rui Chen, Peng-Jie Guo +3
Perovskite solar cells (PSCs) have rapidly emerged as a leading contender in next-generation photovoltaic technologies, owing to their exceptional power conversion efficiencies and…
HTSC-2025: A Benchmark Dataset of Ambient-Pressure High-Temperature Superconductors for AI-Driven Critical Temperature Prediction
Xiao-Qi Han, Ze-Feng Gao, Xin-De Wang +3
The discovery of high-temperature superconducting materials holds great significance for human industry and daily life. In recent years, research on predicting superconducting tran…
InvDesFlow-AL: active learning-based workflow for inverse design of functional materials
Xiao-Qi Han, Peng-Jie Guo, Ze-Feng Gao +2
Developing inverse design methods for functional materials with specific properties is critical to advancing fields like renewable energy, catalysis, energy storage, and carbon cap…
Unconventional compensated magnetic material LaMnSbO
Xiao-Yao Hou, Ze-Feng Gao, Huan-Cheng Yang +2
Unconventional magnetism including altermagnetism and unconventional compensated magnetism, characterized by its duality of real-space antiferromagnetic alignment and momentum-spac…
Luttinger compensated bipolarized magnetic semiconductor
Peng-Jie Guo, Xiao-Yao Hou, Ze-Feng Gao +3
Altermagnetic materials, with real-space antiferromagnetic arrangement and reciprocal-space anisotropic spin splitting, have attracted much attention. However, the spin splitting i…
High-temperature superconductivity in LiAuH mediated by strong electron-phonon coupling under ambient pressure
Zhenfeng Ouyang, Bo-Wen Yao, Xiao-Qi Han +3
We used our developed AI search engine~(InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure LiAuH with Au-H…
Type-II Dirac nodal chain semimetal CrB4
Xiao-Yao Hou, Ze-Feng Gao, Peng-Jie Guo +2
Dirac nodal line semimetals with topologically protected drumhead surface states have attracted intense theoretical and experimental attention over a decade. However, the study of…
Over-parameterized Student Model via Tensor Decomposition Boosted Knowledge Distillation
Yu-Liang Zhan, Zhong-Yi Lu, Hao Sun +1
Increased training parameters have enabled large pre-trained models to excel in various downstream tasks. Nevertheless, the extensive computational requirements associated with the…
AI-driven inverse design of materials: Past, present and future
Xiao-Qi Han, Xin-De Wang, Meng-Yuan Xu +5
The discovery of advanced materials is the cornerstone of human technological development and progress. The structures of materials and their corresponding properties are essential…