Hongyu Yu

Yang Zhong, Hongyu Yu, Mao Su et al.

Using the message-passing mechanism in machine learning (ML) instead of self-consistent iterations to directly build the mapping from structures to electronic Hamiltonian matrices will greatly improve the efficiency of density functional theory (DFT) calculations. In this work, we proposed a general analytic Hamiltonian representation in an E(3) equivariant framework, which can fit the ab initio Hamiltonian of molecules and solids by a complete data-driven method and are equivariant under rotation, space inversion, and time reversal operations. Our model reached state-of-the-art precision in the benchmark test and accurately predicted the electronic Hamiltonian matrices and related properties of various periodic and aperiodic systems, showing high transferability and generalization ability. This framework provides a general transferable model that can be used to accelerate the electronic structure calculations on different large systems with the same network weights trained on small structures.

Hongyu Yu, Liangliang Hong, Shiyou Chen et al.

Machine Learning (ML) interatomic models and potentials have been widely employed in simulations of materials. Long-range interactions often dominate in some ionic systems whose dynamics behavior is significantly influenced. However, the long-range effect such as Coulomb and Van der Wales potential is not considered in most ML interatomic potentials. To address this issue, we put forward a method that can take long-range effects into account for most ML local interatomic models with the reciprocal space neural network. The structure information in real space is firstly transformed into reciprocal space and then encoded into a reciprocal space potential or a global descriptor with full atomic interactions. The reciprocal space potential and descriptor keep full invariance of Euclidean symmetry and choice of the cell. Benefiting from the reciprocal-space information, ML interatomic models can be extended to describe the long-range potential including not only Coulomb but any other long-range interaction. A model NaCl system considering Coulomb interaction and the GaxNy system with defects are applied to illustrate the advantage of our approach. At the same time, our approach helps to improve the prediction accuracy of some global properties such as the band gap where the full atomic interaction beyond local atomic environments plays a very important role. In summary, our work has expanded the ability of current ML interatomic models and potentials when dealing with the long-range effect, hence paving a new way for accurate prediction of global properties and large-scale dynamic simulations of systems with defects.

Hongyu Yu, Yang Zhong, Liangliang Hong et al.

The development of machine learning interatomic potentials has immensely contributed to the accuracy of simulations of molecules and crystals. However, creating interatomic potentials for magnetic systems that account for both magnetic moments and structural degrees of freedom remains a challenge. This work introduces SpinGNN, a spin-dependent interatomic potential approach that employs the graph neural network (GNN) to describe magnetic systems. SpinGNN consists of two types of edge GNNs: Heisenberg edge GNN (HEGNN) and spin-distance edge GNN (SEGNN). HEGNN is tailored to capture Heisenberg-type spin-lattice interactions, while SEGNN accurately models multi-body and high-order spin-lattice coupling. The effectiveness of SpinGNN is demonstrated by its exceptional precision in fitting a high-order spin Hamiltonian and two complex spin-lattice Hamiltonians with great precision. Furthermore, it successfully models the subtle spin-lattice coupling in BiFeO3 and performs large-scale spin-lattice dynamics simulations, predicting its antiferromagnetic ground state, magnetic phase transition, and domain wall energy landscape with high accuracy. Our study broadens the scope of graph neural network potentials to magnetic systems, serving as a foundation for carrying out large-scale spin-lattice dynamic simulations of such systems.

Hongyu Yu, Boyu Liu, Yang Zhong et al.

This study introduces time-reversal E(3)-equivariant neural network and SpinGNN++ framework for constructing a comprehensive interatomic potential for magnetic systems, encompassing spin-orbit coupling and noncollinear magnetic moments. SpinGNN++ integrates multitask spin equivariant neural network with explicit spin-lattice terms, including Heisenberg, Dzyaloshinskii-Moriya, Kitaev, single-ion anisotropy, and biquadratic interactions, and employs time-reversal equivariant neural network to learn high-order spin-lattice interactions using time-reversal E(3)-equivariant convolutions. To validate SpinGNN++, a complex magnetic model dataset is introduced as a benchmark and employed to demonstrate its capabilities. SpinGNN++ provides accurate descriptions of the complex spin-lattice coupling in monolayer CrI$_3$ and CrTe$_2$, achieving sub-meV errors. Importantly, it facilitates large-scale parallel spin-lattice dynamics, thereby enabling the exploration of associated properties, including the magnetic ground state and phase transition. Remarkably, SpinGNN++ identifies a new ferrimagnetic state as the ground magnetic state for monolayer CrTe2, thereby enriching its phase diagram and providing deeper insights into the distinct magnetic signals observed in various experiments.

Xia Chen, Guanlan Zhang, Michael Yu Wang et al.

Vision-based tactile sensors have been widely studied in the robotics field for high spatial resolution and compatibility with machine learning algorithms. However, the currently employed sensor's imaging system is bulky limiting its further application. Here we present a micro lens array (MLA) based vison system to achieve a low thickness format of the sensor package with high tactile sensing performance. Multiple micromachined micro lens units cover the whole elastic touching layer and provide a stitched clear tactile image, enabling high spatial resolution with a thin thickness of 5 mm. The thermal reflow and soft lithography method ensure the uniform spherical profile and smooth surface of micro lens. Both optical and mechanical characterization demonstrated the sensor's stable imaging and excellent tactile sensing, enabling precise 3D tactile information, such as displacement mapping and force distribution with an ultra compact-thin structure.

Zongwei Wang, Bincheng Gu, Hongyu Yu et al.

This paper reveals that LLM-powered agents exhibit not only demographic bias (e.g., gender, religion) but also intergroup bias under minimal "us" versus "them" cues. When such group boundaries align with the agent-human divide, a new bias risk emerges: agents may treat other AI agents as the ingroup and humans as the outgroup. To examine this risk, we conduct a controlled multi-agent social simulation and find that agents display consistent intergroup bias in an all-agent setting. More critically, this bias persists even in human-facing interactions when agents are uncertain about whether the counterpart is truly human, revealing a belief-dependent fragility in bias suppression toward humans. Motivated by this observation, we identify a new attack surface rooted in identity beliefs and formalize a Belief Poisoning Attack (BPA) that can manipulate agent identity beliefs and induce outgroup bias toward humans. Extensive experiments demonstrate both the prevalence of agent intergroup bias and the severity of BPA across settings, while also showing that our proposed defenses can mitigate the risk. These findings are expected to inform safer agent design and motivate more robust safeguards for human-facing agents.

Yuxuan Zhao, Yuanchen Tang, Jindi Zhang et al.

Robot learning empowers the robot system with human brain-like intelligence to autonomously acquire and adapt skills through experience, enhancing flexibility and adaptability in various environments. Aimed at achieving a similar level of capability in large language models (LLMs) for embodied intelligence, data quality plays a crucial role in training a foundational model with diverse robot skills. In this study, we investigate the collection of data for manipulation tasks using teleoperation devices. Different devices yield varying effects when paired with corresponding controller strategies, including position-based inverse kinematic (IK) control, torque-based inverse dynamic (ID) control, and optimization-based compliant control. Analysis of experimental results suggests the importance of the relationship between teleoperation devices and controllers for real tasks.

Li Zhu, Jiahui Xiong, Wenxian Wu et al.

Fire is one of the common disasters in daily life. To achieve fast and accurate detection of fires, this paper proposes a detection network called FSDNet (Fire Smoke Detection Network), which consists of a feature extraction module, a fire classification module, and a fire detection module. Firstly, a dense connection structure is introduced in the basic feature extraction module to enhance the feature extraction ability of the backbone network and alleviate the gradient disappearance problem. Secondly, a spatial pyramid pooling structure is introduced in the fire detection module, and the Mosaic data augmentation method and CIoU loss function are used in the training process to comprehensively improve the flame feature extraction ability. Finally, in view of the shortcomings of public fire datasets, a fire dataset called MS-FS (Multi-scene Fire And Smoke) containing 11938 fire images was created through data collection, screening, and object annotation. To prove the effectiveness of the proposed method, the accuracy of the method was evaluated on two benchmark fire datasets and MS-FS. The experimental results show that the accuracy of FSDNet on the two benchmark datasets is 99.82% and 91.15%, respectively, and the average precision on MS-FS is 86.80%, which is better than the mainstream fire detection methods.

Yang Zhong, Hongyu Yu, Jihui Yang et al.

While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the Kohn-Sham DFT Hamiltonian has emerged as a promising avenue for accelerating electronic structure computations. Despite advancements, challenges such as the necessity for computing extensive DFT training data to explore each new system and the complexity of establishing accurate ML models for multi-elemental materials still exist. Addressing these hurdles, this study introduces a universal electronic Hamiltonian model trained on Hamiltonian matrices obtained from first-principles DFT calculations of nearly all crystal structures on the Materials Project. We demonstrate its generality in predicting electronic structures across the whole periodic table, including complex multi-elemental systems, solid-state electrolytes, Moiré twisted bilayer heterostructure, and metal-organic frameworks (MOFs). Moreover, we utilize the universal model to conduct high-throughput calculations of electronic structures for crystals in GeNOME datasets, identifying 3,940 crystals with direct band gaps and 5,109 crystals with flat bands. By offering a reliable efficient framework for computing electronic properties, this universal Hamiltonian model lays the groundwork for advancements in diverse fields, such as easily providing a huge data set of electronic structures and also making the materials design across the whole periodic table possible.

Guanlan Zhang, Yipai Du, Hongyu Yu et al.

Tactile sensing is an essential perception for robots to complete dexterous tasks. As a promising tactile sensing technique, vision-based tactile sensors have been developed to improve robot performance in manipulation and grasping. Here we propose a new design of a vision-based tactile sensor, DelTact. The sensor uses a modular hardware architecture for compactness whilst maintaining a contact measurement of full resolution (798*586) and large area (675mm2). Moreover, it adopts an improved dense random color pattern based on the previous version to achieve high accuracy of contact deformation tracking. In particular, we optimize the color pattern generation process and select the appropriate pattern for coordinating with a dense optical flow algorithm under a real-world experimental sensory setting. The optical flow obtained from the raw image is processed to determine shape and force distribution on the contact surface. We also demonstrate the method to extract contact shape and force distribution from the raw images. Experimental results demonstrate that the sensor is capable of providing tactile measurements with low error and high frequency (40Hz).

Yang Zhong, Hongyu Yu, Xingao Gong et al.

Message-passing neural networks (MPNN) have shown extremely high efficiency and accuracy in predicting the physical properties of molecules and crystals, and are expected to become the next-generation material simulation tool after the density functional theory (DFT). However, there is currently a lack of a general MPNN framework for directly predicting the tensor properties of the crystals. In this work, a general framework for the prediction of tensor properties was proposed: the tensor property of a crystal can be decomposed into the average of the tensor contributions of all the atoms in the crystal, and the tensor contribution of each atom can be expanded as the sum of the tensor projections in the directions of the edges connecting the atoms. On this basis, the edge-based expansions of force vectors, Born effective charges (BECs), dielectric (DL) and piezoelectric (PZ) tensors were proposed. These expansions are rotationally equivariant, while the coefficients in these tensor expansions are rotationally invariant scalars which are similar to physical quantities such as formation energy and band gap. The advantage of this tensor prediction framework is that it does not require the network itself to be equivariant. Therefore, in this work, we directly designed the edge-based tensor prediction graph neural network (ETGNN) model on the basis of the invariant graph neural network to predict tensors. The validity and high precision of this tensor prediction framework were shown by the tests of ETGNN on the extended systems, random perturbed structures and JARVIS-DFT datasets. This tensor prediction framework is general for nearly all the GNNs and can achieve higher accuracy with more advanced GNNs in the future.

Hongyu Yu, Changsong Xu, Feng Lou et al.

The effective spin Hamiltonian method is widely adopted to simulate and understand the behavior of magnetism. However, the magnetic interactions of some systems, such as itinerant magnets, are too complex to be described by any explicit function, which prevents an accurate description of magnetism in such systems. Here, we put forward a machine learning (ML) approach, applying an artificial neural network (ANN) and a local spin descriptor to develop effective spin potentials for any form of interaction. The constructed Hamiltonians include an explicit Heisenberg part and an implicit non-linear ANN part. Such a method successfully reproduces artificially constructed models and also sufficiently describe the itinerant magnetism of bulk Fe3GeTe2. Our work paves a new way for investigating complex magnetic phenomena (e.g., skyrmions) of magnetic materials.