Zhong-Yi Lu

Ze-Feng Gao, Peiyu Liu, Wayne Xin Zhao et al.

Recently, Mixture-of-Experts (short as MoE) architecture has achieved remarkable success in increasing the model capacity of large-scale language models. However, MoE requires incorporating significantly more parameters than the base model being extended. In this paper, we propose building a parameter-efficient MoE architecture by sharing information among experts. We adopt the matrix product operator (MPO, a tensor decomposition from quantum many-body physics) to reconstruct the parameter matrix in the expert layer and increase model capacity for pre-trained language models by sharing parameters of the central tensor (containing the core information) among different experts while enabling the specificity through the auxiliary tensors (complementing the central tensor) of different experts. To address the unbalanced optimization issue, we further design the gradient mask strategy for the MPO-based MoE architecture. Extensive experiments based on T5 and GPT-2 show improved performance and efficiency of the pre-trained language model (27.2x reduction in total parameters for the superior model performance, compared with the Switch Transformers). Our code is publicly available at https://github.com/RUCAIBox/MPOE.

Xiao-Qi Han, Peng-Jie Guo, Ze-Feng Gao et al.

In this work, we introduce PhononBench, the first large-scale benchmark for dynamical stability in AI-generated crystals. Leveraging the recently developed MatterSim interatomic potential, which achieves DFT-level accuracy in phonon predictions across more than 10,000 materials, PhononBench enables efficient large-scale phonon calculations and dynamical-stability analysis for 108,843 crystal structures generated by six leading crystal generation models. PhononBench reveals a widespread limitation of current generative models in ensuring dynamical stability: the average dynamical-stability rate across all generated structures is only 25.83%, with the top-performing model, MatterGen, reaching just 41.0%. Further case studies show that in property-targeted generation-illustrated here by band-gap conditioning with MatterGen--the dynamical-stability rate remains as low as 23.5% even at the optimal band-gap condition of 0.5 eV. In space-group-controlled generation, higher-symmetry crystals exhibit better stability (e.g., cubic systems achieve rates up to 49.2%), yet the average stability across all controlled generations is still only 34.4%. An important additional outcome of this study is the identification of 28,119 crystal structures that are phonon-stable across the entire Brillouin zone, providing a substantial pool of reliable candidates for future materials exploration. By establishing the first large-scale dynamical-stability benchmark, this work systematically highlights the current limitations of crystal generation models and offers essential evaluation criteria and guidance for their future development toward the design and discovery of physically viable materials. All model-generated crystal structures, phonon calculation results, and the high-throughput evaluation workflows developed in PhononBench will be openly released at https://github.com/xqh19970407/PhononBench

Ze-Feng Gao, Shuai Qu, Bocheng Zeng et al.

Altermagnetism, a new magnetic phase, has been theoretically proposed and experimentally verified to be distinct from ferromagnetism and antiferromagnetism. Although altermagnets have been found to possess many exotic physical properties, the limited availability of known altermagnetic materials hinders the study of such properties. Hence, discovering more types of altermagnetic materials with different properties is crucial for a comprehensive understanding of altermagnetism and thus facilitating new applications in the next generation information technologies, e.g., storage devices and high-sensitivity sensors. Since each altermagnetic material has a unique crystal structure, we propose an automated discovery approach empowered by an AI search engine that employs a pre-trained graph neural network to learn the intrinsic features of the material crystal structure, followed by fine-tuning a classifier with limited positive samples to predict the altermagnetism probability of a given material candidate. Finally, we successfully discovered 50 new altermagnetic materials that cover metals, semiconductors, and insulators confirmed by the first-principles electronic structure calculations. The wide range of electronic structural characteristics reveals that various novel physical properties manifest in these newly discovered altermagnetic materials, e.g., anomalous Hall effect, anomalous Kerr effect, and topological property. Noteworthy, we discovered 4 $i$-wave altermagnetic materials for the first time. Overall, the AI search engine performs much better than human experts and suggests a set of new altermagnetic materials with unique properties, outlining its potential for accelerated discovery of the materials with targeted properties.

Jia-Qi Wang, Rong-Qiang He, Zhong-Yi Lu

Neural-network quantum states (NQSs), variationally optimized by combining traditional methods and deep learning techniques, is a new way to find quantum many-body ground states and gradually becomes a competitor of traditional variational methods. However, there are still some difficulties in the optimization of NQSs, such as local minima, slow convergence, and sign structure optimization. Here, we split a quantum many-body variational wave function into a multiplication of a real-valued amplitude neural network and a sign structure, and focus on the optimization of the amplitude network while keeping the sign structure fixed. The amplitude network is a convolutional neural network (CNN) with residual blocks, namely a ResNet. Our method is tested on three typical quantum many-body systems. The obtained ground state energies are lower than or comparable to those from traditional variational Monte Carlo (VMC) methods and density matrix renormalization group (DMRG). Surprisingly, for the frustrated Heisenberg $J_1$-$J_2$ model, our results are better than those of the complex-valued CNN in the literature, implying that the sign structure of the complex-valued NQS is difficult to be optimized. We will study the optimization of the sign structure of NQSs in the future.

Xiao-Qi Han, Sheng-Song Xu, Zhen Feng et al.

A main task in condensed-matter physics is to recognize, classify, and characterize phases of matter and the corresponding phase transitions, for which machine learning provides a new class of research tools due to the remarkable development in computing power and algorithms. Despite much exploration in this new field, usually different methods and techniques are needed for different scenarios. Here, we present SimCLP: a simple framework for contrastive learning phases of matter, which is inspired by the recent development in contrastive learning of visual representations. We demonstrate the success of this framework on several representative systems, including classical and quantum, single-particle and many-body, conventional and topological. SimCLP is flexible and free of usual burdens such as manual feature engineering and prior knowledge. The only prerequisite is to prepare enough state configurations. Furthermore, it can generate representation vectors and labels and hence help tackle other problems. SimCLP therefore paves an alternative way to the development of a generic tool for identifying unexplored phase transitions.

Xin-De Wang, Zhi-Rui Chen, Ze-Feng Gao et al.

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 screening inefficient. We develop LEAP(LLM-driven Exploration via Active Learning for Perovskites), an expert-in-the-loop closed framework that couples a domain-specialized large language model(LLM) with active learning for iterative additive prioritization. The LLM is trained to extract mechanism-relevant knowledge from the perovskite additive literature and to represent candidate molecules through interpretable descriptors, which are further integrated into a Bayesian optimization workflow for uncertainty-aware prioritization under low-data conditions. Benchmark results on unseen literature show that the domain-specialized model outperforms general-purpose models in mechanism-consistent reasoning. Experimental validation in an expert-in-the-loop proof-of-concept study suggests improved additive prioritization across three screening rounds, leading to average device PCEs of 20.13% and 20.87% for the later-round 6-CDQ- and 2-CNA-treated devices, respectively, compared with 19.25% for the control, with a champion PCE of 21.32%. These results provide preliminary evidence that literature-grounded mechanistic descriptors, when coupled with Bayesian optimization and expert feasibility review, can support mechanism-aware additive prioritization in perovskite photovoltaics.

Jing Gao, Zhong-Yi Lu, Pan Zhang et al.

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-tuning (PEFT) approaches such as Low-Rank Adaptation (LoRA) mitigate this by confining updates to a compact set of trainable parameters, but this aggressive reduction often sacrifices generalization, especially under transfer across heterogeneous tasks and domains. We revisit the tension between parameter efficiency and adaptation capacity, and ask whether the two are truly at odds. We answer in the negative by introducing LoRA-Over, a framework grounded in a simple principle: enrich the optimization landscape during training, then collapse the enrichment at inference. LoRA-Over injects auxiliary parameters into the low-rank adapters during training to broaden the effective hypothesis space, and through a decomposition-based reformulation folds them back into a standard low-rank structure with negligible reconstruction error, keeping inference cost identical to vanilla LoRA. Since not all weight matrices benefit equally from added capacity, we further propose two scheduling strategies, one statically predefined and one dynamically determined at runtime, that direct extra capacity where most needed. We evaluate LoRA-Over on language understanding (GLUE, T5-Base), dialogue (MT-Bench), arithmetic reasoning (GSM8K), and code generation (HumanEval), using LLaMA 2-7B and LLaMA 3.1-8B. Across all benchmarks and scales, LoRA-Over consistently outperforms vanilla LoRA, showing that principled over-parameterization designed to vanish at inference is an effective lever for improving PEFT generalization. Code will be released upon acceptance.

Xiao-Qi Han, Zhenfeng Ouyang, Peng-Jie Guo et al.

The discovery of new superconducting materials, particularly those exhibiting high critical temperature ($T_c$), has been a vibrant area of study within the field of condensed matter physics. Conventional approaches primarily rely on physical intuition to search for potential superconductors within the existing databases. However, the known materials only scratch the surface of the extensive array of possibilities within the realm of materials. Here, we develop InvDesFlow, an AI search engine that integrates deep model pre-training and fine-tuning techniques, diffusion models, and physics-based approaches (e.g., first-principles electronic structure calculation) for the discovery of high-$T_c$ superconductors. Utilizing InvDesFlow, we have obtained 74 dynamically stable materials with critical temperatures predicted by the AI model to be $T_c \geq$ 15 K based on a very small set of samples. Notably, these materials are not contained in any existing dataset. Furthermore, we analyze trends in our dataset and individual materials including B$_4$CN$_3$ (at 5 GPa) and B$_5$CN$_2$ (at ambient pressure) whose $T_c$s are 24.08 K and 15.93 K, respectively. We demonstrate that AI technique can discover a set of new high-$T_c$ superconductors, outline its potential for accelerating discovery of the materials with targeted properties.

Yu-Liang Zhan, Zhong-Yi Lu, Hao Sun et al.

Increased training parameters have enabled large pre-trained models to excel in various downstream tasks. Nevertheless, the extensive computational requirements associated with these models hinder their widespread adoption within the community. We focus on Knowledge Distillation (KD), where a compact student model is trained to mimic a larger teacher model, facilitating the transfer of knowledge of large models. In contrast to much of the previous work, we scale up the parameters of the student model during training, to benefit from overparameterization without increasing the inference latency. In particular, we propose a tensor decomposition strategy that effectively over-parameterizes the relatively small student model through an efficient and nearly lossless decomposition of its parameter matrices into higher-dimensional tensors. To ensure efficiency, we further introduce a tensor constraint loss to align the high-dimensional tensors between the student and teacher models. Comprehensive experiments validate the significant performance enhancement by our approach in various KD tasks, covering computer vision and natural language processing areas. Our code is available at https://github.com/intell-sci-comput/OPDF.

Xiao-Qi Han, Ze-Feng Gao, Xin-De Wang et al.

The discovery of high-temperature superconducting materials holds great significance for human industry and daily life. In recent years, research on predicting superconducting transition temperatures using artificial intelligence~(AI) has gained popularity, with most of these tools claiming to achieve remarkable accuracy. However, the lack of widely accepted benchmark datasets in this field has severely hindered fair comparisons between different AI algorithms and impeded further advancement of these methods. In this work, we present the HTSC-2025, an ambient-pressure high-temperature superconducting benchmark dataset. This comprehensive compilation encompasses theoretically predicted superconducting materials discovered by theoretical physicists from 2023 to 2025 based on BCS superconductivity theory, including the renowned X$_2$YH$_6$ system, perovskite MXH$_3$ system, M$_3$XH$_8$ system, cage-like BCN-doped metal atomic systems derived from LaH$_{10}$ structural evolution, and two-dimensional honeycomb-structured systems evolving from MgB$_2$. The HTSC-2025 benchmark has been open-sourced at https://github.com/xqh19970407/HTSC-2025 and will be continuously updated. This benchmark holds significant importance for accelerating the discovery of superconducting materials using AI-based methods.

Xiao-Qi Han, Xin-De Wang, Meng-Yuan Xu et al.

The discovery of advanced materials is the cornerstone of human technological development and progress. The structures of materials and their corresponding properties are essentially the result of a complex interplay of multiple degrees of freedom such as lattice, charge, spin, symmetry, and topology. This poses significant challenges for the inverse design methods of materials. Humans have long explored new materials through a large number of experiments and proposed corresponding theoretical systems to predict new material properties and structures. With the improvement of computational power, researchers have gradually developed various electronic structure calculation methods, such as the density functional theory and high-throughput computational methods. Recently, the rapid development of artificial intelligence technology in the field of computer science has enabled the effective characterization of the implicit association between material properties and structures, thus opening up an efficient paradigm for the inverse design of functional materials. A significant progress has been made in inverse design of materials based on generative and discriminative models, attracting widespread attention from researchers. Considering this rapid technological progress, in this survey, we look back on the latest advancements in AI-driven inverse design of materials by introducing the background, key findings, and mainstream technological development routes. In addition, we summarize the remaining issues for future directions. This survey provides the latest overview of AI-driven inverse design of materials, which can serve as a useful resource for researchers.

Xiao-Qi Han, Peng-Jie Guo, Ze-Feng Gao et al.

Developing inverse design methods for functional materials with specific properties is critical to advancing fields like renewable energy, catalysis, energy storage, and carbon capture. Generative models based on diffusion principles can directly produce new materials that meet performance constraints, thereby significantly accelerating the material design process. However, existing methods for generating and predicting crystal structures often remain limited by low success rates. In this work, we propose a novel inverse material design generative framework called InvDesFlow-AL, which is based on active learning strategies. This framework can iteratively optimize the material generation process to gradually guide it towards desired performance characteristics. In terms of crystal structure prediction, the InvDesFlow-AL model achieves an RMSE of 0.0423 Å, representing an 32.96% improvement in performance compared to exsisting generative models. Additionally, InvDesFlow-AL has been successfully validated in the design of low-formation-energy and low-Ehull materials. It can systematically generate materials with progressively lower formation energies while continuously expanding the exploration across diverse chemical spaces. These results fully demonstrate the effectiveness of the proposed active learning-driven generative model in accelerating material discovery and inverse design. To further prove the effectiveness of this method, we took the search for BCS superconductors under ambient pressure as an example explored by InvDesFlow-AL. As a result, we successfully identified Li\(_2\)AuH\(_6\) as a conventional BCS superconductor with an ultra-high transition temperature of 140 K. This discovery provides strong empirical support for the application of inverse design in materials science.

Jia-Qi Wang, Rong-Qiang He, Zhong-Yi Lu

Recently, artificial intelligence for science has made significant inroads into various fields of natural science research. In the field of quantum many-body computation, researchers have developed numerous ground state solvers based on neural-network quantum states (NQSs), achieving ground state energies with accuracy comparable to or surpassing traditional methods such as variational Monte Carlo methods, density matrix renormalization group, and quantum Monte Carlo methods. Here, we combine supervised learning, reinforcement learning, and the Lanczos method to develop a systematic approach to improving the NQSs of many-body systems, which we refer to as the NQS Lanczos method. The algorithm mainly consists of two parts: the supervised learning part and the reinforcement learning part. Through supervised learning, the Lanczos states are represented by the NQSs. Through reinforcement learning, the NQSs are further optimized. We analyze the reasons for the underfitting problem and demonstrate how the NQS Lanczos method systematically improves the energy in the highly frustrated regime of the two-dimensional Heisenberg $J_1$-$J_2$ model. Compared to the existing method that combines the Lanczos method with the restricted Boltzmann machine, the primary advantage of the NQS Lanczos method is its linearly increasing computational cost.

Xin-De Wang, Zhi-Rui Chen, Peng-Jie Guo et al.

Perovskite solar cells (PSCs) have rapidly emerged as a leading contender in next-generation photovoltaic technologies, owing to their exceptional power conversion efficiencies and advantageous material properties. Despite these advances, challenges such as long-term stability, environmental sustainability, and scalable manufacturing continue to hinder their commercialization. Precursor additive engineering has shown promise in addressing these issues by enhancing both the performance and durability of PSCs. However, the explosive growth of scientific literature and the complex interplay of materials, processes, and device architectures make it increasingly difficult for researchers to efficiently access, organize, and utilize domain knowledge in this rapidly evolving field. To address this gap, we introduce Perovskite-R1, a specialized large language model (LLM) with advanced reasoning capabilities tailored for the discovery and design of PSC precursor additives. By systematically mining and curating 1,232 high-quality scientific publications and integrating a comprehensive library of 33,269 candidate materials, we constructed a domain-specific instruction-tuning dataset using automated question-answer generation and chain-of-thought reasoning. Fine-tuning the QwQ-32B model on this dataset resulted in Perovskite-R1, which can intelligently synthesize literature insights and generate innovative and practical solutions for defect passivation and the selection of precursor additives. Experimental validation of several model-proposed strategies confirms their effectiveness in improving material stability and performance. Our work demonstrates the potential of domain-adapted LLMs in accelerating materials discovery and provides a closed-loop framework for intelligent, data-driven advancements in perovskite photovoltaic research.

Zhenfeng Ouyang, Bo-Wen Yao, Xiao-Qi Han et al.

We used our developed AI search engine~(InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure Li$_2$AuH$_6$ with Au-H octahedral motifs is identified to be a candidate. After performing thermodynamical analysis, we provide a feasible route to experimentally synthesize this material via the known LiAu and LiH compounds under ambient pressure. The further first-principles calculations suggest that Li$_2$AuH$_6$ shows a high superconducting transition temperature ($T_c$) $\sim$ 140 K under ambient pressure. The H-1$s$ electrons strongly couple with phonon modes of vibrations of Au-H octahedrons as well as vibrations of Li atoms, where the latter is not taken seriously in other previously similar cases. Hence, different from previous claims of searching metallic covalent bonds to find high-$T_c$ superconductors, we emphasize here the importance of those phonon modes with strong electron-phonon coupling (EPC). And we suggest that one can intercalate atoms into binary or ternary hydrides to introduce more potential phonon modes with strong EPC, which is an effective approach to find high-$T_c$ superconductors within multicomponent compounds.

Peiyu Liu, Ze-Feng Gao, Wayne Xin Zhao et al.

This paper presents a novel pre-trained language models (PLM) compression approach based on the matrix product operator (short as MPO) from quantum many-body physics. It can decompose an original matrix into central tensors (containing the core information) and auxiliary tensors (with only a small proportion of parameters). With the decomposed MPO structure, we propose a novel fine-tuning strategy by only updating the parameters from the auxiliary tensors, and design an optimization algorithm for MPO-based approximation over stacked network architectures. Our approach can be applied to the original or the compressed PLMs in a general way, which derives a lighter network and significantly reduces the parameters to be fine-tuned. Extensive experiments have demonstrated the effectiveness of the proposed approach in model compression, especially the reduction in finetuning parameters (91% reduction on average).

Xingwei Sun, Ze-Feng Gao, Zhong-Yi Lu et al.

The deep neural network (DNN) based speech enhancement approaches have achieved promising performance. However, the number of parameters involved in these methods is usually enormous for the real applications of speech enhancement on the device with the limited resources. This seriously restricts the applications. To deal with this issue, model compression techniques are being widely studied. In this paper, we propose a model compression method based on matrix product operators (MPO) to substantially reduce the number of parameters in DNN models for speech enhancement. In this method, the weight matrices in the linear transformations of neural network model are replaced by the MPO decomposition format before training. In experiment, this process is applied to the causal neural network models, such as the feedforward multilayer perceptron (MLP) and long short-term memory (LSTM) models. Both MLP and LSTM models with/without compression are then utilized to estimate the ideal ratio mask for monaural speech enhancement. The experimental results show that our proposed MPO-based method outperforms the widely-used pruning method for speech enhancement under various compression rates, and further improvement can be achieved with respect to low compression rates. Our proposal provides an effective model compression method for speech enhancement, especially in cloud-free application.

Ze-Feng Gao, Song Cheng, Rong-Qiang He et al.

A deep neural network is a parametrization of a multilayer mapping of signals in terms of many alternatively arranged linear and nonlinear transformations. The linear transformations, which are generally used in the fully connected as well as convolutional layers, contain most of the variational parameters that are trained and stored. Compressing a deep neural network to reduce its number of variational parameters but not its prediction power is an important but challenging problem toward the establishment of an optimized scheme in training efficiently these parameters and in lowering the risk of overfitting. Here we show that this problem can be effectively solved by representing linear transformations with matrix product operators (MPOs), which is a tensor network originally proposed in physics to characterize the short-range entanglement in one-dimensional quantum states. We have tested this approach in five typical neural networks, including FC2, LeNet-5, VGG, ResNet, and DenseNet on two widely used data sets, namely, MNIST and CIFAR-10, and found that this MPO representation indeed sets up a faithful and efficient mapping between input and output signals, which can keep or even improve the prediction accuracy with a dramatically reduced number of parameters. Our method greatly simplifies the representations in deep learning, and opens a possible route toward establishing a framework of modern neural networks which might be simpler and cheaper, but more efficient.