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Pan Liu

Publications and source records attributed to Pan Liu.

At least 19 recordsLinked to original sources
arXiv2026

Simulation-to-real transfer learning for infrared spectroscopic chemical sensing and analysis from molecules to complex samples

Infrared (IR) spectroscopy is widely used for chemical sensing, but extracting reliable chemical information from spectra remains challenging. Conventional interpretation is labor-intensive, relies on prior knowledge and reference spectra, and is difficult to scale, whereas most machine-learning methods are tailored to individual tasks or datasets, require large labeled training sets, and transfer poorly across analytical objectives and experimental datasets. Here we introduce UltraIR, a foundation model for IR spectroscopy with more than 100 million parameters that enables simulation-to-real transfer learning for chemical sensing and analysis from molecules to complex samples. UltraIR is pretrained on approximately 60 million simulated IR spectra using spectral reconstruction, molecular fingerprint similarity alignment, and functional-group prediction, then adapted to downstream objectives with task-specific labels or targets. Across functional-group prediction, molecular structure elucidation, physicochemical property prediction, mixture-component identification and quantification, bacterial classification, medicinal-herb geographic origin traceability and constituent quantification, microplastics classification, and soil property prediction, UltraIR outperforms conventional machine-learning and task-specific deep-learning baselines. It performs strongly with limited labeled experimental spectra and in zero-shot inference for the same analytical task across Fourier-transform infrared spectrometers and laboratories, providing a route to adaptable, data-efficient chemical sensing from complex real-world samples.

cs.LG↗
arXiv2026

StyleForge: Indoor Furniture Styling by Counterfactual Reasoning in a Hypergraph Field

Fixed-layout indoor furniture styling requires selecting assets that form a coherent room without changing the prescribed furniture categories, positions, orientations, or scales. Existing approaches typically retrieve each asset independently or rely on static local relations, making them prone to shape, material, and color conflicts after scene composition. We introduce StyleForge, a scene-level structured selection framework built on a dynamic hypergraph style field. A frozen multimodal large language model extracts structured style priors from an open-ended style request and the fixed layout, while StyleForge maintains a learnable candidate distribution for each furniture slot. Conditioned on the target style, the dynamic hypergraph style field adaptively activates and weights layout-induced hyperedges to capture higher-order dependencies among furniture. Counterfactual style preference learning then treats each candidate as a local substitution in the current style field and evaluates its contextual compatibility using Mahalanobis energies. Training alternates between optimizing the style field and the candidate logits. At inference, the model remains frozen and test-time training updates only room-specific candidate logits, progressively correcting cross-slot style conflicts as the global scene context evolves. Experiments on 3D-FRONT demonstrate state-of-the-art furniture retrieval and scene-level style coherence, producing more coherent fixed-layout furniture arrangements than object- and scene-level retrieval baselines.

cs.CV↗
arXiv2026

Roomer: Reflective Object-Grounded Model Editing and Repair for 3D Indoor Layout Synthesis

Existing indoor layout generators produce globally plausible layouts yet may retain local violations such as collisions, out-of-bounds placements, obstructed openings, and blocked circulation. Most prior work focuses on full-scene synthesis or scene-level optimization, with limited support for identifying responsible objects and locally repairing affected regions. We present Roomer, a reflective repair framework that casts these violations as sparse, object-grounded repair problems. Roomer encodes layouts as ``RoState'' and uses ``RoReview'' to bind measured violations to implicated objects. A geometry-conditioned vision-language model planner proposes a structured local edit, while a deterministic solver validates it and generates a finite set of candidate edits when needed. Each candidate is committed only if full-scene verification confirms that it resolves the target violation without new hard violations or broken protected constraints. We train the planner on Roomer-CC, a controlled-corruption dataset that pairs faulty layouts with object-grounded violation evidence and known-feasible inverse StatePatches. Since existing benchmarks rarely assess whether physically valid layouts are usable, we introduce Roomer-Eval to assess distributional quality, physical validity, and practical usability. Experiments show that Roomer repairs residual violations while preserving valid regions, improves physical validity and usability, and transfers across external generators.

cs.RO↗
arXiv2026

Efficient Variance Estimation for the Polytomous Discrimination Index

Evaluating diagnostic accuracy for multi-category outcomes remains a significant challenge, primarily due to computational limitations in existing performance metrics. The Polytomous Discrimination Index (PDI) has emerged as an order-agnostic solution suitable for nominal classifications. However, its broader adoption has been constrained by the lack of efficient implementation, especially for its variance estimation, which typically would require computationally intensive bootstrapping procedures. In this work, we address this limitation by proposing a novel asymptotic variance estimator for the PDI. Our method integrates classical $U$-statistic theory with recent advances in combinatorics, offering a scalable and theoretically grounded alternative. To assess the performance of the proposed approach, we conduct extensive simulation studies and observe remarkable gain in computing time. We further apply our method to a real-world brain image analysis where deep neural networks are used as a diagnostic tool. We can efficiently report the accuracy of the neural networks with different depth specifications.

stat.CO↗
arXiv2026

Domain-Division based Progressive Learning for Source-Free Domain Adaptation

With growing privacy and portability concerns, source-free domain adaptation requires only a source pre-trained model and an unlabeled target domain, allowing for effective adaptation to the target data. Most existing self-training methods focus on selecting and exploiting samples with reliable predictions, often neglecting others. Inspired by the finding that deep models learn clean samples faster than noisy ones, we propose a domain-division based progressive learning method named DPL. Specifically, our approach consists of two alternating stages, each beginning with the division of the target domain into easy-to-adapt and hard-to-adapt subdomains based on adaptation difficulty, followed by neighborhood-based pseudo label assignment. In stage one, we enhance classification accuracy through uncertainty-aware self-training and alignment of corresponding classes between subdomains. Stage two then applies tailored learning strategies to each subdomain, starting with consistency learning on the easy-to-adapt samples and progressing to utilizing local structural information for the more challenging ones, thereby mining the intrinsic properties of the target data. Extensive experiments on several widely used benchmarks validate the effectiveness of our approach, demonstrating superior performance compared to state-of-the-art methods. Our code is available at https://github.com/iamjingli/DPL.

cs.CV↗
arXiv2026

LFM: Leveraging Foundation Models for Source-Free Universal Domain Adaptation

Source-free universal domain adaptation (SF-UniDA) adapts a pre-trained source model to an unlabeled target domain under both covariate and label shifts, without access to source data. However, existing SF-UniDA methods rely on inefficient techniques such as threshold tuning and clustering. Foundation models (FMs), known for their generalization and zero-shot capabilities, remain underexplored in SF-UniDA. In this paper, we propose a framework that leverages foundation models (LFM) for SF-UniDA. We use a vision-language model (VLM) to compute similarities between target samples and text labels, including those for unknown classes generated by prompting a large language model. The label shift type is determined by analyzing the coefficient of variation of a similarity-based sample-level score. Unknown samples are identified using a binary Gaussian mixture model fitted to another similarity-based metric. Under a consensus strategy, the pseudo-labels generated by the VLM are refined by the target model initialized with the pre-trained source model, integrating knowledge from both the source domain and foundation models. Finally, these refined pseudo-labels are used to train the target model. Extensive experiments across all possible label shifts and multiple benchmarks demonstrate the effectiveness and superiority of our proposed LFM framework. Our code is available at https://github.com/iamjingli/LFM.

cs.CV↗
arXiv2026

PepSpecBench: A Unified Evaluation Benchmark for Peptide Tandem Mass Spectrometry Prediction

Tandem mass spectrometry provides a high-throughput framework for identifying and quantifying proteins in complex biological samples. In computational proteomics, predicting peptide MS/MS spectra is a critical task, enabling downstream applications such as large-scale peptide identification and quantification. While deep learning architectures have substantially improved prediction accuracy, three evaluation challenges obscure the true progress of the field. First, inconsistent data preprocessing and incompatible model output spaces hinder fair model comparison. Second, flawed data splitting strategies can permit hidden sequence leakage and inflate reported performance. Third, existing evaluations typically lack comprehensive cross-species benchmarking and systematic assessment of model robustness to influential experimental conditions. To address these challenges, we propose PepSpecBench, a unified benchmark for peptide MS/MS spectrum prediction. PepSpecBench standardizes data preprocessing across complementary public datasets, enforces a strict backbone-disjoint splitting strategy to eliminate sequence leakage, and evaluates diverse architectures within a shared fragment-ion representation space. It further introduces a comprehensive multi-species evaluation suite and physically grounded metadata perturbation probes to assess model robustness and instrument awareness. We uncover previously unrecognized performance discrepancies and robustness limitations across six representative models, providing actionable insights for future model design, evaluation and practical deployment.

cs.LG↗
arXiv2026

SSBI-Free Direct Detection via Phase Diverse of Residual Optical Carrier Enabled by Finite Extinction Ratio IQ Modulator for Datacenter Interconnections

Cost-effective, low-complexity and spectrally efficient interconnection can offer fundamental guiding law for future datacenter. In this work, we demonstrate a cost-efficient SSBI-free direct detection for datacenter interconnection, leveraging the phase diversity of residual optical carrier caused by finite-extinction ratio (ER) IQ modulators, combining the device cost-effective IQ modulator with finite-ER and efficient SSBI-free phase-diverse direct detection receiver. Specifically, the proposed solution transforms the inherent limitation of finite-ER of cost-effective IQ modulator into the residual optical carrier advantage of SSBI-free direct detection systems, eliminating SSBI without additional hardware and control complexity. A digital pre-distortion and offset correction algorithms, and a PD-thermal-noise constrained SSBI-free direct detection and signal recovery algorithms are derived and implemented. Comprehensive simulations are conducted. A Global-SNR gain of 1.78 dB and 400 Gb/s data rate are achieved in 100-km SSMF transmission when (ER_i, ER_o)= (7 dB, 25 dB) of IQ modulator. The proposed solution enables low-complexity, cost-effective, and spectrally-efficient interconnects for next-generation datacenters.

eess.SP↗
arXiv2026

An Industrial-Scale Insurance LLM Achieving Verifiable Domain Mastery and Hallucination Control without Competence Trade-offs

Adapting Large Language Models (LLMs) to high-stakes vertical domains like insurance presents a significant challenge: scenarios demand strict adherence to complex regulations and business logic with zero tolerance for hallucinations. Existing approaches often suffer from a Competency Trade-off - sacrificing general intelligence for domain expertise - or rely heavily on RAG without intrinsic reasoning. To bridge this gap, we present INS-S1, an insurance-specific LLM family trained via a novel end-to-end alignment paradigm. Our approach features two methodological innovations: (1) A Verifiable Data Synthesis System that constructs hierarchical datasets for actuarial reasoning and compliance; and (2) A Progressive SFT-RL Curriculum Framework that integrates dynamic data annealing with a synergistic mix of Verified Reasoning (RLVR) and AI Feedback (RLAIF). By optimizing data ratios and reward signals, this framework enforces domain constraints while preventing catastrophic forgetting. Additionally, we release INSEva, the most comprehensive insurance benchmark to date (39k+ samples). Extensive experiments show that INS-S1 achieves SOTA performance on domain tasks, significantly outperforming DeepSeek-R1 and Gemini-2.5-Pro. Crucially, it maintains top-tier general capabilities and achieves a record-low 0.6% hallucination rate (HHEM). Our results demonstrate that rigorous domain specialization can be achieved without compromising general intelligence.

cs.CL↗
arXiv2026

FlexMS: A Unified Public Benchmark for Molecule Tandem Mass Spectrum Prediction

Tandem mass spectrometry (MS/MS) is central to small molecule identification, but current deep learning systems for spectrum prediction still remain difficult to evaluate and deploy in practice. While novel architectures constantly claim state-of-the-art performance, inconsistent metadata conditioning and entangled preprocessing pipelines hinder fair architectural comparisons. Besides, existing evaluations are often restricted to curated datasets, failing to capture the heterogeneity and cross-domain shifts of real-world metabolomics. Furthermore, current benchmarks lack difficulty-aware diagnostics and leave blind to how models behave under specific compute or data constraints. To address this, we present FlexMS, a modular public-data benchmark framework that standardizes MS/MS prediction across public resources while keeping molecular encoders, metadata conditioning, predictor heads, and downstream retrieval under one protocol. FlexMS establishes a fair evaluation playground which significantly lowers the barrier for integrating new predictive tools. Rather than solely optimizing for average scores, FlexMS augments aggregate accuracy with difficulty-aware diagnostics, providing actionable guidance on model selection across different compute constraints, data scales, and downstream retrieval objectives. Ultimately, FlexMS provides the community with a reproducible standard to identify which algorithmic conclusions are stable and which operating points are most viable in practice.

cs.AI↗
arXiv2026

Capacity drop accounting for microscopic vehicle interaction effects: analytical model and validation with high-resolution trajectories

Capacity drop is a traffic phenomenon in which the discharge flow from a queue is lower than the theoretical infrastructure capacity. This paper proposes a generic analytical method to estimate the queue discharge flow of freeway traffic. Capacity drop is primarily attributed to hesitant vehicles, defined as vehicles that stochastically and temporarily enter an acceleration delay state and generate voids (i.e., extra gaps) in front of them. The proposed method estimates the expected total void length generated by all hesitant vehicles, based on the distributions of their spatial and temporal locations as well as the associated delays. It also accounts for interactions between the waves triggered by downstream hesitant vehicles and the voids generated by upstream ones. Our analysis reveals that this interaction is the key mechanism behind the differing extents of capacity drop observed between standing queues and jam waves in previous studies. The accuracy of the model is validated through both numerical simulations and real-world trajectories. Overall, the proposed method offers a deeper understanding of capacity drop, which can be leveraged in traffic flow modeling and control.

physics.soc-ph↗
arXiv2026

The Swarm Intelligence Freeway-Urban Trajectories (SWIFTraj) Dataset -- Part II: A Graph-Based Approach for Trajectory Connection

In Part I of this companion paper series, we introduced SWIFTraj, a new open-source vehicle trajectory dataset collected using a unmanned aerial vehicle (UAV) swarm. The dataset has two distinctive features. First, by connecting trajectories across consecutive UAV videos, it provides long-distance continuous trajectories, with the longest exceeding 4.5 km. Second, it covers an integrated traffic network consisting of both freeways and their connected urban roads. Obtaining such long-distance continuous trajectories from a UAV swarm is challenging, due to the need for accurate time alignment across multiple videos and the irregular spatial distribution of UAVs. To address these challenges, this paper proposes a novel graph-based approach for connecting vehicle trajectories captured by a UAV swarm. An undirected graph is constructed to represent flexible UAV layouts, and an automatic time alignment method based on trajectory matching cost minimization is developed to estimate optimal time offsets across videos. To associate trajectories of the same vehicle observed in different videos, a vehicle matching table is established using the Hungarian algorithm. The proposed approach is evaluated using both simulated and real-world data. Results from real-world experiments show that the time alignment error is within three video frames, corresponding to approximately 0.1 s, and that the vehicle matching achieves an F1-score of about 0.99. These results demonstrate the effectiveness of the proposed method in addressing key challenges in UAV-based trajectory connection and highlight its potential for large-scale vehicle trajectory collection.

physics.soc-ph↗
arXiv2026

CoVar: Confidence-Variance-Guided Pseudo-Label Selection for Semi-Supervised Learning

Pseudo-label selection in semi-supervised learning is commonly driven by maximum-confidence thresholds, yet confidence alone can be unreliable under model overconfidence and class imbalance. We propose CoVar, a confidence--variance framework that assesses pseudo-label reliability by jointly modeling Maximum Confidence (MC) and Residual-Class Variance (RCV). Starting from entropy minimization, we derive a second-order cross-entropy approximation showing that low-loss pseudo-labels are favored when MC is high and RCV is low, with a confidence-dependent penalty that becomes stronger for near-certain predictions. Based on this criterion, CoVar embeds predictions into a two-dimensional confidence--variance space and uses SVD-based spectral relaxation to separate reliable and unreliable predictions without hand-tuned confidence thresholds. Cluster-wise Gaussian weighting then converts this separation into per-sample training weights. The resulting weights can be integrated into existing semi-supervised segmentation and classification pipelines during training and introduce no inference-time overhead. Experiments on PASCAL VOC 2012, Cityscapes, CIFAR-10, CIFAR-100, SVHN, and STL-10 show clear gains on VOC and Cityscapes under matched backbones, as well as competitive or improved error rates on standard classification benchmarks. These results indicate that residual-class dispersion provides a useful signal complementary to confidence for robust pseudo-label selection.

cs.LG↗
arXiv2026

How vehicles change lanes after encountering crashes: Empirical analysis and modeling

When a traffic crash occurs, following vehicles need to change lanes to bypass the obstruction. We define these maneuvers as post crash lane changes. In such scenarios, vehicles in the target lane may refuse to yield even after the lane change has already begun, increasing the complexity and crash risk of post crash LCs. However, the behavioral characteristics and motion patterns of post crash LCs remain unknown. To address this gap, we construct a post crash LC dataset by extracting vehicle trajectories from drone videos captured after crashes. Our empirical analysis reveals that, compared to mandatory LCs (MLCs) and discretionary LCs (DLCs), post crash LCs exhibit longer durations, lower insertion speeds, and higher crash risks. Notably, 79.4% of post crash LCs involve at least one instance of non yielding behavior from the new follower, compared to 21.7% for DLCs and 28.6% for MLCs. Building on these findings, we develop a novel trajectory prediction framework for post crash LCs. At its core is a graph based attention module that explicitly models yielding behavior as an auxiliary interaction aware task. This module is designed to guide both a conditional variational autoencoder and a Transformer based decoder to predict the lane changer's trajectory. By incorporating the interaction aware module, our model outperforms existing baselines in trajectory prediction performance by more than 10% in both average displacement error and final displacement error across different prediction horizons. Moreover, our model provides more reliable crash risk analysis by reducing false crash rates and improving conflict prediction accuracy. Finally, we validate the model's transferability using additional post crash LC datasets collected from different sites.

cs.AI↗
arXiv2026

Software-Hardware Co-optimization for Modular E2E AV Paradigm: A Unified Framework of Optimization Approaches, Simulation Environment and Evaluation Metrics

Modular end-to-end (ME2E) autonomous driving paradigms combine modular interpretability with global optimization capability and have demonstrated strong performance. However, existing studies mainly focus on accuracy improvement, while critical system-level factors such as inference latency and energy consumption are often overlooked, resulting in increasingly complex model designs that hinder practical deployment. Prior efforts on model compression and acceleration typically optimize either the software or hardware side in isolation. Software-only optimization cannot fundamentally remove intermediate tensor access and operator scheduling overheads, whereas hardware-only optimization is constrained by model structure and precision. As a result, the real-world benefits of such optimizations are often limited. To address these challenges, this paper proposes a reusable software and hardware co-optimization and closed-loop evaluation framework for ME2E autonomous driving inference. The framework jointly integrates software-level model optimization with hardware-level computation optimization under a unified system-level objective. In addition, a multidimensional evaluation metric is introduced to assess system performance by jointly considering safety, comfort, efficiency, latency, and energy, enabling quantitative comparison of different optimization strategies. Experiments across multiple ME2E autonomous driving stacks show that the proposed framework preserves baseline-level driving performance while significantly reducing inference latency and energy consumption, achieving substantial overall system-level improvements. These results demonstrate that the proposed framework provides practical and actionable guidance for efficient deployment of ME2E autonomous driving systems.

cs.AI↗
arXiv2025

GContextFormer: A global context-aware hybrid multi-head attention approach with scaled additive aggregation for multimodal trajectory prediction

Multimodal trajectory prediction generates multiple plausible future trajectories to address vehicle motion uncertainty from intention ambiguity and execution variability. However, HD map-dependent models suffer from costly data acquisition, delayed updates, and vulnerability to corrupted inputs, causing prediction failures. Map-free approaches lack global context, with pairwise attention over-amplifying straight patterns while suppressing transitional patterns, resulting in motion-intention misalignment. This paper proposes GContextFormer, a plug-and-play encoder-decoder architecture with global context-aware hybrid attention and scaled additive aggregation achieving intention-aligned multimodal prediction without map reliance. The Motion-Aware Encoder builds scene-level intention prior via bounded scaled additive aggregation over mode-embedded trajectory tokens and refines per-mode representations under shared global context, mitigating inter-mode suppression and promoting intention alignment. The Hierarchical Interaction Decoder decomposes social reasoning into dual-pathway cross-attention: a standard pathway ensures uniform geometric coverage over agent-mode pairs while a neighbor-context-enhanced pathway emphasizes salient interactions, with gating module mediating their contributions to maintain coverage-focus balance. Experiments on eight highway-ramp scenarios from TOD-VT dataset show GContextFormer outperforms state-of-the-art baselines. Compared to existing transformer models, GContextFormer achieves greater robustness and concentrated improvements in high-curvature and transition zones via spatial distributions. Interpretability is achieved through motion mode distinctions and neighbor context modulation exposing reasoning attribution. The modular architecture supports extensibility toward cross-domain multimodal reasoning tasks. Source: https://fenghy-chen.github.io/sources/.

cs.AI↗