arXiv subjects

Weiqi Liu

Publications and source records attributed to Weiqi Liu.

9 recordsLinked to original sources

arXiv2026

The Containment Gap: How Deployed Agentic AI Frameworks Fail Public-Facing Safety Requirements

Agentic large language model systems that autonomously invoke tools, maintain persistent memory, and execute multi-step plans are increasingly deployed in public-facing domains, including government services, healthcare triage, and financial advising. We ask whether the frameworks used to build these systems provide architectural-level structural safety guarantees. Applying six containment principles derived from a compositional model of agentic architectures, we audit three dominant frameworks (LangChain, AutoGPT, and OpenAI Agents SDK) and find no native compliance in any of them. Memory integrity, a defense against one of the most prevalent vulnerability classes, is not observed in any of the three evaluated frameworks. We validate these findings empirically: in a simulated government benefits agent built on LangChain, a single memory-poisoning write induces persistent targeted corruption across all tested seeds and backends, increasing the wrongful denial rate for targeted applicants to 88.9%. Under a complex five-factor policy, the same attack preserves aggregate accuracy while increasing targeted wrongful denials by 3.5x, rendering the corruption difficult to detect through standard monitoring. We then introduce two lightweight containment mechanisms: a memory integrity validator and a policy gate, which eliminate both attack vectors with sub-millisecond overhead (<0.2ms per call). We conclude that the current agentic framework ecosystem may not yet meet secure-by-default expectations for public-facing deployments and outline priority architectural interventions to enable trustworthy deployment in high-stakes, socially impactful applications.

cs.AI↗

arXiv2026

Magnetic field-induced non-trivial Lifshitz transition in TaCo2Te2

Magnetic-field-driven Lifshitz transitions are typically considered zero-temperature phenomena involving Fermi-surface reconstruction without symmetry breaking. Here, we report an unconventional Lifshitz transition in TaCo2Te2 that emerges exclusively within a narrow finite-temperature window under cooperative tuning by both temperature and magnetic field. Bulk-sensitive transport and thermoelectric measurements demonstrate continuous Fermi-surface renormalization at low temperatures, where the transition is sharply triggered by a critical magnetic field. Crucially, neutron diffraction reveals the absence of structural or magnetic phase transitions, while angle-resolved photoemission spectroscopy shows no spectral anomalies in electronic structure without magnetic field. These observations constrain the mechanism to a Zeeman-driven process invisible to equilibrium probes, establishing a paradigm where Fermi-surface topology is jointly controlled by temperature and magnetic field.

cond-mat.mtrl-sci↗

arXiv2026

NeuronScope: A Multi-Agent Framework for Explaining Polysemantic Neurons in Language Models

Neuron-level interpretation in large language models (LLMs) is fundamentally challenged by widespread polysemanticity, where individual neurons respond to multiple distinct semantic concepts. Existing single-pass interpretation methods struggle to faithfully capture such multi-concept behavior. In this work, we propose NeuronScope, a multi-agent framework that reformulates neuron interpretation as an iterative, activation-guided process. NeuronScope explicitly deconstructs neuron activations into atomic semantic components, clusters them into distinct semantic modes, and iteratively refines each explanation using neuron activation feedback. Experiments demonstrate that NeuronScope uncovers hidden polysemanticity and produces explanations with significantly higher activation correlation compared to single-pass baselines.

cs.CL↗

arXiv2026

A Pre-trained Reaction Embedding Descriptor Capturing Bond Transformation Patterns

With the rise of data-driven reaction prediction models, effective reaction descriptors are crucial for bridging the gap between real-world chemistry and digital representations. However, general-purpose, reaction-wise descriptors remain scarce. This study introduces RXNEmb, a novel reaction-level descriptor derived from RXNGraphormer, a model pre-trained to distinguish real reactions from fictitious ones with erroneous bond changes, thereby learning intrinsic bond formation and cleavage patterns. We demonstrate its utility by data-driven re-clustering of the USPTO-50k dataset, yielding a classification that more directly reflects bond-change similarities than rule-based categories. Combined with dimensionality reduction, RXNEmb enables visualization of reaction space diversity. Furthermore, attention weight analysis reveals the model's focus on chemically critical sites, providing mechanistic insight. RXNEmb serves as a powerful, interpretable tool for reaction fingerprinting and analysis, paving the way for more data-centric approaches in reaction analysis and discovery.

cs.LG↗

arXiv2025

Colossal magnetoresistance in a quasi-two-dimensional cluster glass semiconductor

With a surge of interest in spintronics, the manipulation and detection of colossal magnetoresistance in quasi-two-dimensional layered magnetic materials have become a key focus, driven by their relatively scarce occurrence compared to giant magnetoresistance and tunneling magnetoresistance. This study presents an investigation into the desired colossal magnetoresistance, achieved by introducing magnetic frustration through Te doping in quasi-two-dimensional antiferromagnet Cr2Se3 matrix. The resulting Cr0.98SeTe0.27 exhibits cluster glass-like behavior with a freezing temperature of 28 K. Magnetotransport studies reveal a significant negative magnetoresistance of up to 32%. Additionally, angle-dependent transport measurements demonstrate a magnetic field-induced transition from positive to negative resistance anisotropy, suggesting a magnetic field-driven alteration in the electronic structure of this narrow band gap semiconductor, a characteristic feature of the colossal magnetoresistance effect. This behavior is further corroborated by density functional theory calculations. This systematic investigation provides a crucial understanding of the control of colossal magnetoresistance in quasi-two-dimensional materials via competing exchange interactions.

cond-mat.mtrl-sci↗

arXiv2024

An Open Quantum Chemistry Property Database of 120 Kilo Molecules with 20 Million Conformers

Artificial intelligence is revolutionizing computational chemistry, bringing unprecedented innovation and efficiency to the field. To further advance research and expedite progress, we introduce the Quantum Open Organic Molecular (QO2Mol) database -- a large-scale quantum chemistry dataset designed for professional and transformative research in organic molecular sciences under an open-source license. The database comprises 120,000 organic molecules and approximately 20 million conformers, encompassing 10 different elements (C, H, O, N, S, P, F, Cl, Br, I), with heavy atom counts exceeding 40. Utilizing the high-precision B3LYP/def2-SVP quantum mechanical level, each conformation was meticulously computed for quantum mechanical properties, including potential energy and forces. These molecules are derived from fragments of compounds in ChEMBL, ensuring their structural relevance to real-world compounds. Its extensive coverage of molecular structures and diverse elemental composition enables comprehensive studies of structure-property relationships, enhancing the accuracy and applicability of machine learning models in predicting molecular behaviors. The QO2Mol database and benchmark codes are available at https://github.com/saiscn/QO2Mol/ .

physics.chem-ph↗

arXiv2022

Universal Deep GNNs: Rethinking Residual Connection in GNNs from a Path Decomposition Perspective for Preventing the Over-smoothing

The performance of GNNs degrades as they become deeper due to the over-smoothing. Among all the attempts to prevent over-smoothing, residual connection is one of the promising methods due to its simplicity. However, recent studies have shown that GNNs with residual connections only slightly slow down the degeneration. The reason why residual connections fail in GNNs is still unknown. In this paper, we investigate the forward and backward behavior of GNNs with residual connections from a novel path decomposition perspective. We find that the recursive aggregation of the median length paths from the binomial distribution of residual connection paths dominates output representation, resulting in over-smoothing as GNNs go deeper. Entangled propagation and weight matrices cause gradient smoothing and prevent GNNs with residual connections from optimizing to the identity mapping. Based on these findings, we present a Universal Deep GNNs (UDGNN) framework with cold-start adaptive residual connections (DRIVE) and feedforward modules. Extensive experiments demonstrate the effectiveness of our method, which achieves state-of-the-art results over non-smooth heterophily datasets by simply stacking standard GNNs.

cs.LG↗

arXiv2022

Memory-based Message Passing: Decoupling the Message for Propogation from Discrimination

Message passing is a fundamental procedure for graph neural networks in the field of graph representation learning. Based on the homophily assumption, the current message passing always aggregates features of connected nodes, such as the graph Laplacian smoothing process. However, real-world graphs tend to be noisy and/or non-smooth. The homophily assumption does not always hold, leading to sub-optimal results. A revised message passing method needs to maintain each node's discriminative ability when aggregating the message from neighbors. To this end, we propose a Memory-based Message Passing (MMP) method to decouple the message of each node into a self-embedding part for discrimination and a memory part for propagation. Furthermore, we develop a control mechanism and a decoupling regularization to control the ratio of absorbing and excluding the message in the memory for each node. More importantly, our MMP is a general skill that can work as an additional layer to help improve traditional GNNs performance. Extensive experiments on various datasets with different homophily ratios demonstrate the effectiveness and robustness of the proposed method.

cs.LG↗

arXiv2021

A Low Complexity Quantum Principal Component Analysis Algorithm

In this paper, we propose a low complexity quantum principal component analysis (qPCA) algorithm. Similar to the state-of-the-art qPCA, it achieves dimension reduction by extracting principal components of the data matrix, rather than all components of the data matrix, to quantum registers, so that samples of measurement required can be reduced considerably. However, the major advantage of our qPCA over the state-of-the-art qPCA is that it requires much less quantum gates. In addition, it is more accurate due to the simplification of the quantum circuit. We implement the proposed qPCA on the IBM quantum computing platform, and the experimental results are consistent with our expectations.

quant-ph↗