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Zhe Liu

Publications and source records attributed to Zhe Liu.

At least 91 records · Page 5Linked to original sources
arXiv2026

Towards A Transferable Acceleration Method for Density Functional Theory

Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often density matrices (DM), quantities that can convert into density matrices also qualify as alternative forms of initial guesses. Hence, existing works mostly rely on the prediction of the Hamiltonian matrix for obtaining high-quality initial guesses. However, the Hamiltonian matrix is both numerically difficult to predict and intrinsically non-transferable, hindering the application of such models in real scenarios. In light of this, we propose a method that constructs DFT initial guesses by predicting the electron density in a compact auxiliary basis representation using E(3)-equivariant neural networks. Trained exclusively on small molecules with up to 20 atoms, our model achieves an average 33.3% reduction in SCF iterations for molecules three times larger (up to 60 atoms). This result is particularly significant given that baseline Hamiltonian-based methods fail to generalize, often increasing the iteration count by over 80% or failing to converge entirely on these larger systems. Furthermore, we demonstrate that this acceleration is robustly scalable: the model successfully accelerates calculations for systems with up to 900 atoms (polymers and polypeptides) without retraining. To the best of our knowledge, this work represents the first and robust candidate for a universally transferable DFT acceleration method. We also released the SCFbench dataset and its accompanying code to facilitate future research in this promising direction.

physics.chem-ph↗
arXiv2026

From Thinker to Society: Security in Hierarchical Autonomy Evolution of AI Agents

Artificial Intelligence (AI) agents have evolved from passive predictive tools into active entities capable of autonomous decision-making and environmental interaction, driven by the reasoning capabilities of Large Language Models (LLMs). However, this evolution has introduced critical security vulnerabilities that existing frameworks fail to address. The Hierarchical Autonomy Evolution (HAE) framework organizes agent security into three tiers: Cognitive Autonomy (L1) targets internal reasoning integrity; Execution Autonomy (L2) covers tool-mediated environmental interaction; Collective Autonomy (L3) addresses systemic risks in multi-agent ecosystems. We present a taxonomy of threats spanning cognitive manipulation, physical environment disruption, and multi-agent systemic failures, and evaluate existing defenses while identifying key research gaps. The findings aim to guide the development of multilayered, autonomy-aware defense architectures for trustworthy AI agent systems.

cs.CR↗
arXiv2026

Near-Wall Pathways of Anomalous Electron Transport in Hall Thrusters Revealed by 3D PIC Simulations

Cross-field electron transport in Hall thrusters is widely attributed to high-frequency $E\times B$ instabilities, yet its net spatial pathway remains poorly resolved. Here we perform instability-resolving three-dimensional particle-in-cell simulations of a Hall thruster using a boundary-faithful and highly integrated framework. The model incorporates a realistic magnetic-field configuration, self-consistent dielectric wall charging, secondary electron emission, Monte Carlo ionization collisions, a self-consistent continuum neutral-gas evolution model, and an open near-plume outflow treatment. From the strongly oscillatory three-dimensional fields, we extract the net instability-driven transport by time and azimuthal averaging of the correlation term $\langle n_e E_y\rangle$ and the corresponding effective perpendicular mobility. The simulations reveal that anomalous electron transport is not distributed uniformly across the channel cross section. Instead, it self-organizes into persistent near-wall pathways connected to the near-exit region. By comparing conducting-wall, ceramic-wall-with-secondary-emission, and open-outflow closures, we show that the near-wall transport topology is robust, while the boundary treatment mainly redistributes the detailed strength of the pathway and its coupling to the exit and near-plume region. These results demonstrate a previously unresolved spatial organization of instability-driven anomalous transport in Hall thrusters and highlight the unique role of 3D PIC simulations in revealing it.

physics.plasm-ph↗
arXiv2026

RegFormer++: An Efficient Large-Scale 3D LiDAR Point Registration Network with Projection-Aware 2D Transformer

Although point cloud registration has achieved remarkable advances in object-level and indoor scenes, large-scale LiDAR registration methods has been rarely explored before. Challenges mainly arise from the huge point scale, complex point distribution, and numerous outliers within outdoor LiDAR scans. In addition, most existing registration works generally adopt a two-stage paradigm: They first find correspondences by extracting discriminative local descriptors and then leverage robust estimators (e.g. RANSAC) to filter outliers, which are highly dependent on well-designed descriptors and post-processing choices. To address these problems, we propose a novel end-to-end differential transformer network, termed RegFormer++, for large-scale point cloud alignment without requiring any further post-processing. Specifically, a hierarchical projection-aware 2D transformer with linear complexity is proposed to project raw LiDAR points onto a cylindrical surface and extract global point features, which can improve resilience to outliers due to long-range dependencies. Because we fill original 3D coordinates into 2D projected positions, our designed transformer can benefit from both high efficiency in 2D processing and accuracy from 3D geometric information. Furthermore, to effectively reduce wrong point matching, a Bijective Association Transformer (BAT) is designed, combining both cross attention and all-to-all point gathering. To improve training stability and robustness, a feature-transformed optimal transport module is also designed for regressing the final pose transformation. Extensive experiments on KITTI, NuScenes, and Argoverse datasets demonstrate that our model achieves state-of-the-art performance in terms of both accuracy and efficiency.

cs.CV↗
arXiv2026

Electron-phonon physics at the exascale: A hybrid MPI-GPU-OpenMP framework for scalable Wannier interpolation

We demonstrate a highly efficient GPU implementation of the Wannier interpolation of electron-phonon matrix elements in the EPW code. Building on a systematic analysis of the computational complexity of the algorithm for electron-phonon interpolation, we designed a GPU porting strategy that integrates naturally into the current EPW implementation, and is seamlessly portable to NVIDIA, AMD, and Intel GPUs. We demonstrate this development via extensive benchmarks on conventional semiconductors such as silicon and monolayer MoS$_2$, as well as a large-scale application to topological stanene nanoribbons of width as large as 20nm, which was intractable with previous implementations. Compared to the single MPI parallelization scheme of EPW v5.9, the resulting hybrid MPI-GPU-OpenMP scheme achieves up to 29-fold speedup on leadership-class supercomputers equipped with NVIDIA and Intel accelerators, namely Vista at the Texas Advanced Computing Center, Perlmutter at the National Energy Research Scientific Computing Center, and Aurora at the Argonne Leadership Computing Facility. This framework also achieves nearly ideal scalability up to thousands of GPU nodes on the Aurora supercomputer. With this development, EPW is ready to support electron-phonon physics calculations on exascale platforms.

cond-mat.mtrl-sci↗
arXiv2026

From Passive Consumption to Active Interaction: Exploring Interactive LLM Scaffolding to Support Learning Engagement

Large Language Models (LLMs) are increasingly used as learning companions, providing scaffolded explanations, hints, or step-by-step guidance. However, in current LLM-based learning scenarios, scaffolded content is primarily consumed passively, offering limited support for active learner engagement. Learning science research suggests that effective educational scaffolding depends not only on what support is provided, but also on how learners engage with it. In this work, we explore whether embedding lightweight interactive components into LLM-generated scaffolding responses can promote learning-oriented engagement and improve short-term learning outcomes. We evaluated this approach through a within-subjects laboratory study (N=8). Results provide initial evidence that interactive scaffolding increases learners' perceived engagement and attentional focus, while supporting short-term learning performance. We conclude with design implications for integrating interaction into LLM-generated scaffolding to support active learning engagement.

cs.HC↗
arXiv2026

ACE-Brain-0: Spatial Intelligence as a Shared Scaffold for Universal Embodiments

Universal embodied intelligence demands robust generalization across heterogeneous embodiments, such as autonomous driving, robotics, and unmanned aerial vehicles (UAVs). However, existing embodied brain in training a unified model over diverse embodiments frequently triggers long-tail data, gradient interference, and catastrophic forgetting, making it notoriously difficult to balance universal generalization with domain-specific proficiency. In this report, we introduce ACE-Brain-0, a generalist foundation brain that unifies spatial reasoning, autonomous driving, and embodied manipulation within a single multimodal large language model~(MLLM). Our key insight is that spatial intelligence serves as a universal scaffold across diverse physical embodiments: although vehicles, robots, and UAVs differ drastically in morphology, they share a common need for modeling 3D mental space, making spatial cognition a natural, domain-agnostic foundation for cross-embodiment transfer. Building on this insight, we propose the Scaffold-Specialize-Reconcile~(SSR) paradigm, which first establishes a shared spatial foundation, then cultivates domain-specialized experts, and finally harmonizes them through data-free model merging. Furthermore, we adopt Group Relative Policy Optimization~(GRPO) to strengthen the model's comprehensive capability. Extensive experiments demonstrate that ACE-Brain-0 achieves competitive and even state-of-the-art performance across 24 spatial and embodiment-related benchmarks.

cs.RO↗
arXiv2026

GeoTeacher: Geometry-Guided Semi-Supervised 3D Object Detection

Semi-supervised 3D object detection, aiming to explore unlabeled data for boosting 3D object detectors, has emerged as an active research area in recent years. Some previous methods have shown substantial improvements by either employing heterogeneous teacher models to provide high-quality pseudo labels or enforcing feature-perspective consistency between the teacher and student networks. However, these methods overlook the fact that the model usually tends to exhibit low sensitivity to object geometries with limited labeled data, making it difficult to capture geometric information, which is crucial for enhancing the student model's ability in object perception and localization. In this paper, we propose GeoTeacher to enhance the student model's ability to capture geometric relations of objects with limited training data, especially unlabeled data. We design a keypoint-based geometric relation supervision module that transfers the teacher model's knowledge of object geometry to the student, thereby improving the student's capability in understanding geometric relations. Furthermore, we introduce a voxel-wise data augmentation strategy that increases the diversity of object geometries, thereby further improving the student model's ability to comprehend geometric structures. To preserve the integrity of distant objects during augmentation, we incorporate a distance-decay mechanism into this strategy. Moreover, GeoTeacher can be combined with different SS3D methods to further improve their performance. Extensive experiments on the ONCE and Waymo datasets indicate the effectiveness and generalization of our method and we achieve the new state-of-the-art results. Code will be available at https://github.com/SII-Whaleice/GeoTeacher

cs.CV↗
arXiv2026

Fair in Mind, Fair in Action? A Synchronous Benchmark for Understanding and Generation in UMLLMs

As artificial intelligence (AI) is increasingly deployed across domains, ensuring fairness has become a core challenge. However, the field faces a "Tower of Babel'' dilemma: fairness metrics abound, yet their underlying philosophical assumptions often conflict, hindering unified paradigms-particularly in unified Multimodal Large Language Models (UMLLMs), where biases propagate systemically across tasks. To address this, we introduce the IRIS Benchmark, to our knowledge the first benchmark designed to synchronously evaluate the fairness of both understanding and generation tasks in UMLLMs. Enabled by our demographic classifier, ARES, and four supporting large-scale datasets, the benchmark is designed to normalize and aggregate arbitrary metrics into a high-dimensional "fairness space'', integrating 60 granular metrics across three dimensions-Ideal Fairness, Real-world Fidelity, and Bias Inertia & Steerability (IRIS). Through this benchmark, our evaluation of leading UMLLMs uncovers systemic phenomena such as the "generation gap'', individual inconsistencies like "personality splits'', and the "counter-stereotype reward'', while offering diagnostics to guide the optimization of their fairness capabilities. With its novel and extensible framework, the IRIS benchmark is capable of integrating evolving fairness metrics, ultimately helping to resolve the "Tower of Babel'' impasse. Project Page: https://iris-benchmark-web.vercel.app/

cs.AI↗
arXiv2026

Wonder Wins Ways: Curiosity-Driven Exploration through Multi-Agent Contextual Calibration

Autonomous exploration in complex multi-agent reinforcement learning (MARL) with sparse rewards critically depends on providing agents with effective intrinsic motivation. While artificial curiosity offers a powerful self-supervised signal, it often confuses environmental stochasticity with meaningful novelty. Moreover, existing curiosity mechanisms exhibit a uniform novelty bias, treating all unexpected observations equally. However, peer behavior novelty, which encode latent task dynamics, are often overlooked, resulting in suboptimal exploration in decentralized, communication-free MARL settings. To this end, inspired by how human children adaptively calibrate their own exploratory behaviors via observing peers, we propose a novel approach to enhance multi-agent exploration. We introduce CERMIC, a principled framework that empowers agents to robustly filter noisy surprise signals and guide exploration by dynamically calibrating their intrinsic curiosity with inferred multi-agent context. Additionally, CERMIC generates theoretically-grounded intrinsic rewards, encouraging agents to explore state transitions with high information gain. We evaluate CERMIC on benchmark suites including VMAS, Meltingpot, and SMACv2. Empirical results demonstrate that exploration with CERMIC significantly outperforms SoTA algorithms in sparse-reward environments.

cs.LG↗
arXiv2026

Revealing dipion correlations for the observed substructure near the $π^+π^-$ mass threshold in $ψ(3686)\to J/ψπ^+π^-$

Based on the world's largest $ψ(3686)$ data sample, the BESIII Collaboration recently reported a substructure near the $π^+π^-$ mass threshold in the decay $ψ(3686) \to J/ψπ^+π^-$, challenging the established understanding of the dipion invariant mass spectrum. We propose that this substructure arises directly from dipion correlations. Using a chiral unitary approach, we successfully reproduce the observed anomaly, thereby providing strong evidence of dipion correlation in heavy quarkonium decays. This approach also allows us to predict the corresponding dipion correlation function.

hep-ph↗
arXiv2026

CAD-SLAM: Consistency-Aware Dynamic SLAM with Dynamic-Static Decoupled Mapping

Recent advances in neural radiation fields (NeRF) and 3D Gaussian-based SLAM have achieved impressive localization accuracy and high-quality dense mapping in static scenes. However, these methods remain challenged in dynamic environments, where moving objects violate the static-world assumption and introduce inconsistent observations that degrade both camera tracking and map reconstruction. This motivates two fundamental problems: robustly identifying dynamic objects and modeling them online. To address these limitations, we propose CAD-SLAM, a Consistency-Aware Dynamic SLAM framework with dynamic-static decoupled mapping. Our key insight is that dynamic objects inherently violate cross-view and cross-time scene consistency. We detect object motion by analyzing geometric and texture discrepancies between historical map renderings and real-world observations. Once a moving object is identified, we perform bidirectional dynamic object tracking (both backward and forward in time) to achieve complete sequence-wise dynamic recognition. Our consistency-aware dynamic detection model achieves category-agnostic, instantaneous dynamic identification, which effectively mitigates motion-induced interference during localization and mapping. In addition, we introduce a dynamic-static decoupled mapping strategy that employs a temporal Gaussian model for online incremental dynamic modeling. Experiments conducted on multiple dynamic datasets demonstrate the flexible and accurate dynamic segmentation capabilities of our method, along with the state-of-the-art performance in both localization and mapping.

cs.CV↗
arXiv2026

MGPC: Multimodal Network for Generalizable Point Cloud Completion With Modality Dropout and Progressive Decoding

Point cloud completion aims to recover complete 3D geometry from partial observations caused by limited viewpoints and occlusions. Existing learning-based works, including 3D Convolutional Neural Network (CNN)-based, point-based, and Transformer-based methods, have achieved strong performance on synthetic benchmarks. However, due to the limitations of modality, scalability, and generative capacity, their generalization to novel objects and real-world scenarios remains challenging. In this paper, we propose MGPC, a generalizable multimodal point cloud completion framework that integrates point clouds, RGB images, and text within a unified architecture. MGPC introduces an innovative modality dropout strategy, a Transformer-based fusion module, and a novel progressive generator to improve robustness, scalability, and geometric modeling capability. We further develop an automatic data generation pipeline and construct MGPC-1M, a large-scale benchmark with over 1,000 categories and one million training pairs. Extensive experiments on MGPC-1M and in-the-wild data demonstrate that the proposed method consistently outperforms prior baselines and exhibits strong generalization under real-world conditions.

cs.CV↗
arXiv2026

PILOT: A Perceptive Integrated Low-level Controller for Loco-manipulation over Unstructured Scenes

Humanoid robots hold great potential for diverse interactions and daily service tasks within human-centered environments, necessitating controllers that seamlessly integrate precise locomotion with dexterous manipulation. However, most existing whole-body controllers lack exteroceptive awareness of the surrounding environment, rendering them insufficient for stable task execution in complex, unstructured scenarios.To address this challenge, we propose PILOT, a unified single-stage reinforcement learning (RL) framework tailored for perceptive loco-manipulation, which synergizes perceptive locomotion and expansive whole-body control within a single policy. To enhance terrain awareness and ensure precise foot placement, we design a cross-modal context encoder that fuses prediction-based proprioceptive features with attention-based perceptive representations. Furthermore, we introduce a Mixture-of-Experts (MoE) policy architecture to coordinate diverse motor skills, facilitating better specialization across distinct motion patterns. Extensive experiments in both simulation and on the physical Unitree G1 humanoid robot validate the efficacy of our framework. PILOT demonstrates superior stability, command tracking precision, and terrain traversability compared to existing baselines. These results highlight its potential to serve as a robust, foundational low-level controller for loco-manipulation in unstructured scenes.

cs.RO↗
arXiv2026

Jailbreaking Commercial Black-Box LLMs with Explicitly Harmful Prompts

Existing black-box jailbreak attacks achieve certain success on non-reasoning models but degrade significantly on recent SOTA reasoning models. To improve attack ability, inspired by adversarial aggregation strategies, we integrate multiple jailbreak tricks into a single developer template. Especially, we apply Adversarial Context Alignment to purge semantic inconsistencies and use NTP (a type of harmful prompt) -based few-shot examples to guide malicious outputs, lastly forming DH-CoT attack with a fake chain of thought. In experiments, we further observe that existing red-teaming datasets include samples unsuitable for evaluating attack gains, such as BPs, NHPs, and NTPs. Such data hinders accurate evaluation of true attack effect lifts. To address this, we introduce MDH, a Malicious content Detection framework integrating LLM-based annotation with Human assistance, with which we clean data and build RTA dataset suite. Experiments show that MDH reliably filters low-quality samples and that DH-CoT effectively jailbreaks models including GPT-5 and Claude-4, notably outperforming SOTA methods like H-CoT and TAP.

cs.CL↗
arXiv2025

Reloc-VGGT: Visual Re-localization with Geometry Grounded Transformer

Visual localization has traditionally been formulated as a pair-wise pose regression problem. Existing approaches mainly estimate relative poses between two images and employ a late-fusion strategy to obtain absolute pose estimates. However, the late motion average is often insufficient for effectively integrating spatial information, and its accuracy degrades in complex environments. In this paper, we present the first visual localization framework that performs multi-view spatial integration through an early-fusion mechanism, enabling robust operation in both structured and unstructured environments. Our framework is built upon the VGGT backbone, which encodes multi-view 3D geometry, and we introduce a pose tokenizer and projection module to more effectively exploit spatial relationships from multiple database views. Furthermore, we propose a novel sparse mask attention strategy that reduces computational cost by avoiding the quadratic complexity of global attention, thereby enabling real-time performance at scale. Trained on approximately eight million posed image pairs, Reloc-VGGT demonstrates strong accuracy and remarkable generalization ability. Extensive experiments across diverse public datasets consistently validate the effectiveness and efficiency of our approach, delivering high-quality camera pose estimates in real time while maintaining robustness to unseen environments. Our code and models will be publicly released upon acceptance.https://github.com/dtc111111/Reloc-VGGT.

cs.CV↗
arXiv2025

Artificial Intelligence-Enabled Holistic Design of Catalysts Tailored for Semiconducting Carbon Nanotube Growth

Catalyst design is crucial for materials synthesis, especially for complex reaction networks. Strategies like collaborative catalytic systems and multifunctional catalysts are effective but face challenges at the nanoscale. Carbon nanotube synthesis contains complicated nanoscale catalytic reactions, thus achieving high-density, high-quality semiconducting CNTs demands innovative catalyst design. In this work, we present a holistic framework integrating machine learning into traditional catalyst design for semiconducting CNT synthesis. It combines knowledge-based insights with data-driven techniques. Three key components, including open-access electronic structure databases for precise physicochemical descriptors, pre-trained natural language processing-based embedding model for higher-level abstractions, and physical - driven predictive models based on experiment data, are utilized. Through this framework, a new method for selective semiconducting CNT synthesis via catalyst - mediated electron injection, tuned by light during growth, is proposed. 54 candidate catalysts are screened, and three with high potential are identified. High-throughput experiments validate the predictions, with semiconducting selectivity exceeding 91% and the FeTiO3 catalyst reaching 98.6%. This approach not only addresses semiconducting CNT synthesis but also offers a generalizable methodology for global catalyst design and nanomaterials synthesis, advancing materials science in precise control.

cond-mat.mtrl-sci↗
arXiv2025

GenieDrive: Towards Physics-Aware Driving World Model with 4D Occupancy Guided Video Generation

Physics-aware driving world model is essential for drive planning, out-of-distribution data synthesis, and closed-loop evaluation. However, existing methods often rely on a single diffusion model to directly map driving actions to videos, which makes learning difficult and leads to physically inconsistent outputs. To overcome these challenges, we propose GenieDrive, a novel framework designed for physics-aware driving video generation. Our approach starts by generating 4D occupancy, which serves as a physics-informed foundation for subsequent video generation. 4D occupancy contains rich physical information, including high-resolution 3D structures and dynamics. To facilitate effective compression of such high-resolution occupancy, we propose a VAE that encodes occupancy into a latent tri-plane representation, reducing the latent size to only 58% of that used in previous methods. We further introduce Mutual Control Attention (MCA) to accurately model the influence of control on occupancy evolution, and we jointly train the VAE and the subsequent prediction module in an end-to-end manner to maximize forecasting accuracy. Together, these designs yield a 7.2% improvement in forecasting mIoU at an inference speed of 41 FPS, while using only 3.47 M parameters. Additionally, a Normalized Multi-View Attention is introduced in the video generation model to generate multi-view driving videos with guidance from our 4D occupancy, significantly improving video quality with a 20.7% reduction in FVD. Experiments demonstrate that GenieDrive enables highly controllable, multi-view consistent, and physics-aware driving video generation.

cs.CV↗