SearcharxivSearch

arXiv subjects

Jianqiang Li

Publications and source records attributed to Jianqiang Li.

At least 19 recordsLinked to original sources

Silhouette-based Gait Foundation Model

Gait patterns play a critical role in human identification and healthcare analytics, yet current progress remains constrained by small, narrowly designed models that fail to scale or generalize. Building a unified gait foundation model requires addressing two longstanding barriers: (a) Scalability. Why have gait models historically failed to follow scaling laws? (b) Generalization. Can one model serve the diverse gait tasks that have traditionally been studied in isolation? We introduce FoundationGait, the first scalable, self-supervised pretraining framework for gait understanding. Its largest version has nearly 0.13 billion parameters and is pretrained on 12 public gait datasets comprising over 2 million walking sequences. Extensive experiments demonstrate that FoundationGait, with or without fine-tuning, performs robustly across a wide spectrum of gait datasets, conditions, tasks (e.g., human identification, scoliosis screening, depression prediction, and attribute estimation), and even input modality. Notably, it achieves 48.0% zero-shot rank-1 accuracy on the challenging in-the-wild Gait3D dataset (1,000 test subjects) and 64.5% on the largest in-the-lab OU-MVLP dataset (5,000+ test subjects), setting a new milestone in robust gait recognition. Coming code and model: https://github.com/ShiqiYu/OpenGait.

cs.CV

Where vs What: Decomposing Structural and Content Failures in LLM-Generated Structured Outputs

Structured outputs such as JSON and tables are central to modern LLM-based systems, yet generation failures are evaluated monolithically, conflating two distinct error modes: placement errors (correct values at wrong positions) and value errors (wrong values at intended positions). We introduce Structure-Content Decomposition (SCD), a framework that independently measures structural fidelity and content accuracy. Applying SCD to nested JSON and table tasks across six models (7B to frontier), we uncover a consistent phenomenon: structural fidelity degrades earlier and more sharply than content accuracy as complexity increases. At the highest complexity, even DeepSeek-V4-Flash (with reasoning) misplaces 35% of recalled values, while Qwen2.5-7B misplaces 74%. Controlled ablations suggest that this pattern is associated with reliance on semantic shortcuts rather than topological understanding of output structure. Based on these findings, we propose SA-RLVR, converting SCD metrics into verifiable rewards for reinforcement learning via GRPO. SA-RLVR successfully optimizes structural addressing across distinct topologies: it lifts JSON Value Placement Accuracy (VPA) from 26% to 63% while generalizing to held-out schemas; moreover, it consistently drives VPA improvements in the table domain, demonstrating that structure-aware rewards can directly enhance multi-domain structural positioning.

cs.AI

READ: A Retrieval-Alignment Diffusion Framework for Structure-based Drug Design

Structure-based drug design (SBDD) models are central to modern pharmaceutical research, enabling the rational exploration of protein-ligand interactions at atomic resolution. However, most existing approaches frame molecular generation as an isolated optimization or a one-to-one matching task, overlooking the shared binding patterns and intrinsic similarities among protein-ligand complexes. This fragmented perspective constrains their ability to capture the fundamental principles governing molecular recognition and binding specificity. Moreover, the limited availability of high-quality experimental data further hampers model generalization and real-world applicability. To address these challenges, we present READ, a retrieval-alignment molecular generation framework that conditions the generative process on small molecules targeting homologous proteins. Retrieved ligands are aligned with a diffusion model across multiple representational spaces and integrated as conditional guidance throughout successive stages of generation. Under a standardized docking-based evaluation protocol, READ achieves consistently strong performance against state-of-the-art SBDD methods. More importantly, it introduces a retrieval-alignment paradigm for structure-based molecular generation, offering a practical framework for early-stage computational hit generation while leaving prospective experimental validation as future work.

q-bio.BM

DegradeQuery: Counterfactual Tuple Pretraining for Context-Aware PROTAC Degradation Prediction

Proteolysis-targeting chimeras (PROTACs) induce protein degradation by recruiting a target protein to an E3 ubiquitin ligase, making degradation a joint outcome of the degrader molecule and its biological context. Although public databases contain thousands of structured molecule-target-E3 records, degradation measurements are available for only a small fraction of them. Existing supervised approaches therefore leave most recorded chemical-biological relationships unused. We introduce DegradeQuery, a context-aware prediction framework that converts these label-missing records into a pretraining signal. Its counterfactual tuple pretraining objective contrasts recorded tuples with alternatives formed by replacing the target, the E3 ligase, or both, enabling the model to learn contextual associations without assigning activity pseudo-labels. The resulting representation is then fine-tuned to predict degradation from the complete molecule-target-E3 context. On the official PROTAC-8K benchmark, DegradeQuery achieves an area under the receiver operating characteristic curve of 0.9065 and an accuracy of 0.8500, outperforming the compared methods. Controlled analyses further show that the improvement is primarily attributable to tuple-level pretraining, can be recovered using only label-missing records, and remains complementary to protein language model representations. These findings demonstrate that incompletely labeled PROTAC databases contain useful relational supervision and provide a practical route for learning context-aware degradation predictors from scarce experimental labels.

q-bio.BM

Exploiting Low-Rank Objective Structure in Discrete Quadratic Optimization

We study the problem of maximizing a complex-valued quadratic form over the $K^{\text{th}}$ roots of unity. We show that when the objective matrix $\mathbf{Q}^\star \in \mathbb{C}^{n \times n}$ of the quadratic has rank $r$, the global maximizer belongs to a candidate set of size $O(rn^{2r-1})$. This set can be constructed deterministically in $O(rn^{2r+1})$ time by enumerating the vertices of a hyperplane arrangement in $\mathbb{R}^{2r}.$ The algorithm is embarrassingly parallel; with~$P$ processors, the time complexity drops to $O(r n^{2r+1}/P)$. For approximately low-rank settings, where the objective matrix is a noise-perturbed variant of a rank-$r$ matrix, we prove that applying our framework to a spectral truncation yields a multiplicative $(1 - O(\left\|\mathbf{H}\right\|_2 / δ^{\star}))$-approximation guarantee, where $δ^{\star}$ denotes the eigengap of the underlying rank-$r$ matrix and $\mathbf{H}$ represents the perturbation. To scale to high-dimensional problems, we establish a randomized sampling variant. We prove that uniformly sampling $S \geq O(1/\varepsilon^{r-1})$ candidates achieves a $(1-\varepsilon)\cos^2(π/ K)$-approximation of the optimal rank-$r$ solution with high probability. Crucially, this sample size is entirely independent of $n$, reducing the overall runtime to $O(S \cdot n^2)$. Computational experiments on synthetic benchmarks and large-scale graphs for \textsc{Max-3-Cut} confirm that our algorithms match or exceed semi-definite programming solution quality on structured instances while enabling massive parallelization across heterogeneous hardware and scaling seamlessly to problems where $n \geq 10^6$.

cs.DS

Faster quantum linear system solver beyond the condition number

The spectral condition number is a widely adopted measure of worst-case cost for quantum linear system solvers. Yet it can significantly overestimate the actual runtime for a typical problem instance. We present two quantum algorithms that produce the normalized solution $|x\rangle$ of linear system $Ax=| b \rangle$ to accuracy $ε$ with complexity independent of the condition number $κ=\lVert A^{-1}\rVert$. We focus on the standard input model where $A$ is accessed through a block encoding and $| b \rangle$ is prepared by a unitary. But we also introduce an affine dilation model that encodes $A$ and $| b \rangle$ jointly, allowing further refinements of the query complexity. Our truncation-based solver makes an optimal number of queries to $| b \rangle$ and $\operatorname{\mathbf{O}}\left(κ_{\mathrm{eff}}\operatorname{polylog}\left(\frac{κ_{\mathrm{eff}}}ε\right)\right)$ queries to $A$. We prove a family of upper bounds on the effective condition number, including $κ_{\mathrm{eff}}\leq\frac{\lVert(A^\dagger A)^{-t/2}|x\rangle\rVert^{1/t}}{ε^{1/t}}$ for positive even integer $t$ and $κ_{\mathrm{eff}}\leq\frac{\lVert A^{-1\dagger}(A^\dagger A)^{-(t-1)/2}|x\rangle\rVert^{1/t}}{ε^{1/t}}$ for positive odd $t$, overcoming the $κ$-barrier. Our filtering-based solver is extremely simple with a favorable runtime prefactor. In particular, the solver has query complexity $6\frac{\lVert A^{-1\dagger}|x\rangle\rVert}ε\ln\left(\frac{1}ε\right)$ to leading order when the solution norm is known. We then present a similarly simple solution norm estimator with the same asymptotic cost up to logarithmic factors. Our quantum linear system solvers thus substantially improve a recent algorithm of Li, enabling faster quantum linear system solving beyond the condition number.

quant-ph

CorridorVLA: Explicit Spatial Constraints for Generative Action Heads via Sparse Anchors

Vision--Language--Action (VLA) models often use intermediate representations to connect multimodal inputs with continuous control, yet spatial guidance is often injected implicitly through latent features. We propose CorridorVLA, which predicts sparse spatial anchors as incremental physical changes (e.g., end-effector $Δ$-positions) and uses them to impose an explicit tolerance region in the training objective for action generation. The anchors define a tolerance corridor that guides a flow-matching action head: trajectories whose implied spatial evolution falls outside the corridor receive corrective gradients, while trajectories within the corridor are refined by a consistency objective. CorridorVLA improves SmolVLA by 4.45 percentage points on LIBERO and improves SmolVLA and GR00T by 12.37 and 7.98 percentage points, respectively, on the more challenging LIBERO-Plus benchmark. Notably, under the same single-policy 4-in-1 setting, where one policy is jointly trained and evaluated across all task suites, GR00T-Corr achieves an 83.21% success rate. These results indicate that action-aligned physical cues can provide direct and interpretable constraints for generative action policies, complementing spatial guidance encoded in visual or latent forms. Code and released model checkpoints are available at https://github.com/lidc54/corridorVLA and https://huggingface.co/lidc/CorridorVLA.

cs.RO

FastPano3D: Feed-Forward Indoor Panoramic 3D Reconstruction from a Single Image

Recent advances in 3D scene reconstruction have highlighted the intricate trade-offs among rendering quality, inference efficiency, and data dependency. To address the challenge of rapidly reconstructing detailed 3D indoor scenes from minimal input, we introduce FastPano3D, an end-to-end framework that directly generates renderable 3D Gaussian representations from a single panoramic image. Unlike perspective-based methods, panoramic images inherently suffer from equirectangular projection distortions and spatially non-uniform feature distributions, making direct feed-forward Gaussian generation particularly challenging. In contrast to existing Gaussian Splatting based methods that rely on multi-view supervision or per-scene optimization, FastPano3D employs a lightweight feature encoder, adaptive Gaussian sampling, and a point-cloud-guided refinement strategy to achieve efficient and accurate scene generation without any test-time optimization. Our approach reconstructs high-fidelity 3D scenes within seconds, achieving up to 156 times faster inference than prior state-of-the-art methods such as Pano2Room, while using only half the parameters. Extensive experiments demonstrate that FastPano3D delivers rendering quality comparable to NeRF- and 3DGS-based reconstructions, establishing a new benchmark for rapid, single-view 3D scene inference.

cs.CV

OnSiteVRU: A High-Resolution Trajectory Dataset for High-Density Vulnerable Road Users

With the acceleration of urbanization and the growth of transportation demands, the safety of vulnerable road users (VRUs, such as pedestrians and cyclists) in mixed traffic flows has become increasingly prominent, necessitating high-precision and diverse trajectory data to support the development and optimization of autonomous driving systems. However, existing datasets fall short in capturing the diversity and dynamics of VRU behaviors, making it difficult to meet the research demands of complex traffic environments. To address this gap, this study developed the OnSiteVRU datasets, which cover a variety of scenarios, including intersections, road segments, and urban villages. These datasets provide trajectory data for motor vehicles, electric bicycles, and human-powered bicycles, totaling approximately 17,429 trajectories with a precision of 0.04 seconds. The datasets integrate both aerial-view natural driving data and onboard real-time dynamic detection data, along with environmental information such as traffic signals, obstacles, and real-time maps, enabling a comprehensive reconstruction of interaction events. The results demonstrate that VRU\_Data outperforms traditional datasets in terms of VRU density and scene coverage, offering a more comprehensive representation of VRU behavioral characteristics. This provides critical support for traffic flow modeling, trajectory prediction, and autonomous driving virtual testing. The dataset is publicly available for download at: https://www.kaggle.com/datasets/zcyan2/mixed-traffic-trajectory-dataset-in-from-shanghai.

cs.CV

PhyMix: Towards Physically Consistent Single-Image 3D Indoor Scene Generation with Implicit--Explicit Optimization

Existing single-image 3D indoor scene generators often produce results that look visually plausible but fail to obey real-world physics, limiting their reliability in robotics, embodied AI, and design. To examine this gap, we introduce a unified Physics Evaluator that measures four main aspects: geometric priors, contact, stability, and deployability, which are further decomposed into nine sub-constraints, establishing the first benchmark to measure physical consistency. Based on this evaluator, our analysis shows that state-of-the-art methods remain largely physics-unaware. To overcome this limitation, we further propose a framework that integrates feedback from the Physics Evaluator into both training and inference, enhancing the physical plausibility of generated scenes. Specifically, we propose PhyMix, which is composed of two complementary components: (i) implicit alignment via Scene-GRPO, a critic-free group-relative policy optimization that leverages the Physics Evaluator as a preference signal and biases sampling towards physically feasible layouts, and (ii) explicit refinement via a plug-and-play Test-Time Optimizer (TTO) that uses differentiable evaluator signals to correct residual violations during generation. Overall, our method unifies evaluation, reward shaping, and inference-time correction, producing 3D indoor scenes that are visually faithful and physically plausible. Extensive synthetic evaluations confirm state-of-the-art performance in both visual fidelity and physical plausibility, and extensive qualitative examples in stylized and real-world images further showcase the robustness of the method. We will release codes and models upon publication.

cs.CV

Learning Task-Invariant Properties via Dreamer: Enabling Efficient Policy Transfer for Quadruped Robots

Achieving quadruped robot locomotion across diverse and dynamic terrains presents significant challenges, primarily due to the discrepancies between simulation environments and real-world conditions. Traditional sim-to-real transfer methods often rely on manual feature design or costly real-world fine-tuning. To address these limitations, this paper proposes the DreamTIP framework, which incorporates Task-Invariant Properties learning within the Dreamer world model architecture to enhance sim-to-real transfer capabilities. Guided by large language models, DreamTIP identifies and leverages Task-Invariant Properties, such as contact stability and terrain clearance, which exhibit robustness to dynamic variations and strong transferability across tasks. These properties are integrated into the world model as auxiliary prediction targets, enabling the policy to learn representations that are insensitive to underlying dynamic changes. Furthermore, an efficient adaptation strategy is designed, employing a mixed replay buffer and regularization constraints to rapidly calibrate to real-world dynamics while effectively mitigating representation collapse and catastrophic forgetting. Extensive experiments on complex terrains, including Stair, Climb, Tilt, and Crawl, demonstrate that DreamTIP significantly outperforms state-of-the-art baselines in both simulated and real-world environments. Our method achieves an average performance improvement of 28.1% across eight distinct simulated transfer tasks. In the real-world Climb task, the baseline method achieved only a 10\ success rate, whereas our method attained a 100% success rate. These results indicate that incorporating Task-Invariant Properties into Dreamer learning offers a novel solution for achieving robust and transferable robot locomotion.

cs.RO

ICAT: Incident-Case-Grounded Adaptive Testing for Physical-Risk Prediction in Embodied World Models

Video-generative world models are increasingly used as neural simulators for embodied planning and policy learning, yet their ability to predict physical risk and severe consequences is rarely evaluated.We find that these models often downplay or omit key danger cues and severe outcomes for hazardous actions, which can induce unsafe preferences during planning and training on imagined rollouts. We propose ICAT, which grounds testing in real incident reports and safety manuals by building structured risk memories and retrieving/composing them to constrain the generation of risk cases with causal chains and severity labels. Experiments on an ICAT-based benchmark show that mainstream world models frequently miss mechanisms and triggering conditions and miscalibrate severity, falling short of the reliability required for safety-critical embodied deployment.

cs.RO

Toward Closed-loop Molecular Discovery via Language Model, Property Alignment and Strategic Search

Drug discovery is a time-consuming and expensive process, with traditional high-throughput and docking-based virtual screening hampered by low success rates and limited scalability. Recent advances in generative modelling, including autoregressive, diffusion, and flow-based approaches, have enabled de novo ligand design beyond the limits of enumerative screening. Yet these models often suffer from inadequate generalization, limited interpretability, and an overemphasis on binding affinity at the expense of key pharmacological properties, thereby restricting their translational utility. Here we present Trio, a molecular generation framework integrating fragment-based molecular language modeling, reinforcement learning, and Monte Carlo tree search, for effective and interpretable closed-loop targeted molecular design. Through the three key components, Trio enables context-aware fragment assembly, enforces physicochemical and synthetic feasibility, and guides a balanced search between the exploration of novel chemotypes and the exploitation of promising intermediates within protein binding pockets. Experimental results show that Trio reliably achieves chemically valid and pharmacologically enhanced ligands, outperforming state-of-the-art approaches with improved binding affinity (+7.85%), drug-likeness (+11.10%) and synthetic accessibility (+12.05%), while expanding molecular diversity more than fourfold. By combining generalization, plausibility, and interpretability, Trio establishes a closed-loop generative paradigm that redefines how chemical space can be navigated, offering a transformative foundation for the next era of AI-driven drug discovery.

cs.AI

FROGENT: An End-to-End Full-process Drug Design Multi-Agent System

Drug discovery is a complex, multi-step pipeline that remains heavily dependent on manual, experience-driven operations; meanwhile, existing customized artificial intelligence tools are fragmented across web applications, desktop software, and code libraries, resulting in incompatible interfaces and inefficient, burdensome workflows. To overcome these challenges, we propose FROGENT, a full-process drug design multi-agent system that leverages the planning, reasoning, and tool-use capabilities of large language models (LLMs) to unify drug discovery within a closed-loop and autonomous framework. FROGENT is a collaborative multi-agent system comprising a central Orchestrate Agent for strategic workflow coordination and three distributed agents, Retrieve, Forge, and Gauge, that employ dynamic biochemical databases, extensible tool libraries, and task-specific computational models via the Model Context Protocol. This architecture enables end-to-end execution of complex drug discovery pipelines, covering target identification, small-molecule generation, peptide optimization, and retrosynthetic planning. Across eight benchmarks spanning core drug discovery tasks, FROGENT consistently outperforms six increasingly advanced ReAct-style agents. Case studies further demonstrate its practicality and generalization across real-world small-molecule and peptide design scenarios. Overall, FROGENT not only achieves substantial gains in efficiency and accuracy, but also demonstrates the potential of LLM-based agentic systems to autonomously orchestrate drug development pipelines, reducing, or even replacing, reliance on manual, experience-driven human intervention.

q-bio.BM

UNeMo: Collaborative Visual-Language Reasoning and Navigation via a Multimodal World Model

Vision-and-Language Navigation (VLN) requires agents to autonomously navigate complex environments via visual images and natural language instructions--remains highly challenging. Recent research on enhancing language-guided navigation reasoning using pre-trained large language models (LLMs) has shown promising prospects. However, the reasoning of such methods is limited to the linguistic modality, lacking visual reasoning capabilities. Moreover, existing reasoning modules are optimized separately from navigation policies, leading to incompatibility and potential conflicts in optimization objectives.To tackle these challenges, we introduce UNeMo, a novel framework designed for the collaborative optimization of visual state reasoning and navigational decision-making. It introduces a Multimodal World Model (MWM) that takes visual features, language instructions, and navigational actions as inputs to jointly predict subsequent visual states, enabling cross-modal reasoning. Via a Hierarchical Prediction-Feedback (HPN) mechanism, MWM collaborates with navigation policies: the first layer generates actions using current vision-and-language features; MWM then infers post-action visual states to guide the second layer's fine-grained decisions. This forms a dynamic bidirectional promotion mechanism where MWM reasoning optimizes navigation policies, while policy decisions feedback to improve MWM's reasoning accuracy. Experiments on R2R and REVERIE datasets show UNeMo outperforms state-of-the-art methods by 2.1% and 0.7% in navigation accuracy for unseen scenes, validating its effectiveness.

cs.AI

A New Quantum Linear System Algorithm Beyond the Condition Number and Its Application to Solving Multivariate Polynomial Systems

Given a matrix $A$ of dimension $M \times N$ and a vector $\vec{b}$, the quantum linear system (QLS) problem asks for the preparation of a quantum state $|\vec{y}\rangle$ proportional to the solution of $A\vec{y} = \vec{b}$. Existing QLS algorithms have runtimes that scale linearly with the condition number $κ(A)$, the sparsity of $A$, and logarithmically with inverse precision, but often overlook structural properties of $\vec{b}$, whose alignment with $A$'s eigenspaces can greatly affect performance. In this work, we present a new QLS algorithm that explicitly leverages the structure of the right-hand side vector $\vec{b}$. The runtime of our algorithm depends polynomially on the sparsity of the augmented matrix $H = [A, -\vec{b}]$, the inverse precision, the $\ell_2$ norm of the solution $\vec{y} = A^+ \vec{b}$, and a new instance-dependent parameter \[ ET= \sum_{i=1}^M p_i^2 \cdot d_i, \] where $\vec{p} = (AA^{\top})^+ \vec{b}$, and $d_i$ denotes the squared $\ell_2$ norm of the $i$-th row of $H$. We also introduce a structure-aware rescaling technique tailored to the solution $\vec{y} = A^+ \vec{b}$. Unlike left preconditioning methods, which transform the linear system to $DA\vec{y} = D\vec{b}$, our approach applies a right rescaling matrix, reformulating the linear system as $AD\vec{z} = \vec{b}$. As an application of our instance-aware QLS algorithm and new rescaling scheme, we develop a quantum algorithm for solving multivariate polynomial systems in regimes where prior QLS-based methods fail. This yields an end-to-end framework applicable to a broad class of problems. In particular, we apply it to the maximum independent set (MIS) problem, formulated as a special case of a polynomial system, and show through detailed analysis that, under certain conditions, our quantum algorithm for MIS runs in polynomial time.

quant-ph

From Tokens to Blocks: A Block-Diffusion Perspective on Molecular Generation

Drug discovery can be viewed as a combinatorial search over an immense chemical space, motivating the development of deep generative models for de novo molecular design. Among these, GPT-based molecular language models (MLM) have shown strong molecular design performance by learning chemical syntax and semantics from large-scale data. However, existing MLMs face two fundamental limitations: they inadequately capture the graph-structured nature of molecules when formulated as next-token prediction problems, and they typically lack explicit mechanisms for target-aware generation. Here, we propose SoftMol, a unified framework that co-designs molecular representation, model architecture, and search strategy for target-aware molecular generation. SoftMol introduces soft fragments, a rule-free block representation of SMILES that enables diffusion-native modeling, and develops SoftBD, the first block-diffusion molecular language model that combines local bidirectional diffusion with autoregressive generation under molecular structural constraints. To favor generated molecules with high drug-likeness and synthetic accessibility, SoftBD is trained on a carefully curated dataset named ZINC-Curated. SoftMol further integrates a gated Monte Carlo tree search to assemble fragments in a target-aware manner. Experimental results show that, compared with current state-of-the-art models, SoftMol achieves 100% chemical validity, improves binding affinity by 9.7%, yields a 2-3x increase in molecular diversity, and delivers a 6.6x speedup in inference efficiency. Code is available at https://github.com/szu-aicourse/softmol

cs.LG

Unveiling Scaling Behaviors in Molecular Language Models: Effects of Model Size, Data, and Representation

Molecular generative models, often employing GPT-style language modeling on molecular string representations, have shown promising capabilities when scaled to large datasets and model sizes. However, it remains unclear and subject to debate whether these models adhere to predictable scaling laws under fixed computational budgets, which is a crucial understanding for optimally allocating resources between model size, data volume, and molecular representation. In this study, we systematically investigate the scaling behavior of molecular language models across both pretraining and downstream tasks. We train 300 models and conduct over 10,000 experiments, rigorously controlling compute budgets while independently varying model size, number of training tokens, and molecular representation. Our results demonstrate clear scaling laws in molecular models for both pretraining and downstream transfer, reveal the substantial impact of molecular representation on performance, and explain previously observed inconsistencies in scaling behavior for molecular generation. Additionally, we publicly release the largest library of molecular language models to date to facilitate future research and development. Code and models are available at https://github.com/SZU-ADDG/MLM-Scaling.

cs.LG