Debiased Machine Learning: Identification, Estimation, and Shape Constraints

We develop a general framework of identification and estimation for automatic debiased machine learning (DML) where the parameter of interest $θ_0$ is identified by a moment condition involving a nuisance $γ_0$ that may be high dimensional. DML leverages machine learning to estimate $γ_0$ while correcting for regularization and overfitting biases that may otherwise transmit to biased estimation of $θ_0$. We establish conditions under which the Riesz representer $α_0$, which is at the core of DML, is identified, and show that the identification occurs precisely when $α_0$ uniquely optimizes a quadratic functional. This characterization enables us to develop a general estimation procedure for $α_0$ that allows for generic $γ_0$ including those defined by models with endogeneity and encompasses both classical sieves and modern architectures such as deep neural networks. To improve estimation precision and mitigate the curse of dimensionality, we incorporate shape constraints on $γ_0$ by embedding them into a possibly nonlinear parameter space. We illustrate our estimation procedure through simulations and empirical applications.

Towards Generalizable and Evidential Nuclear Magnetic Resonance-Based Molecular Structure Elucidation via Large Language Model Agent

Nuclear Magnetic Resonance (NMR) spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck reliant on human expertise. While artificial intelligence has advanced this field, current methods face a critical trade-off: database retrieval cannot identify novel scaffolds, while de novo molecular structure elucidation models operate as black boxes, lacking the atom-level interpretability required for rigorous scientific validation. Here, we present NMRAgent, an evidential reasoning agent powered by large language models (LLMs) that bridges this gap by integrating specialized spectral analysis tools with chemical knowledge graphs. Unlike previous approaches, NMRAgent mimics the deductive reasoning of human experts: it takes experimental NMR spectra and molecular formula as input, plans the elucidation process, proposes candidate structures, verifies peak-atom consistency, and refines misaligned substructure through formula-aware fragment optimization. Enabled by its evidential reasoning, NMRAgent outperforms state-of-the-art methods, improving top-1 accuracy by 46.5% and Tanimoto similarity by 0.502 on a scaffold-split benchmark with novel scaffolds in the test set. Besides, we demonstrate the agent's practical utility by elucidating the structures of two previously unknown natural products isolated from Hydrangea davidii and Vitex trifolia, and by correcting structural misassignments in established literature. By combining high-accuracy prediction with transparent and evidence-based reasoning, NMRAgent establishes a new paradigm for interpretable AI in analytical chemistry.

A large-scale foundation model enables simulation-to-real adaptation for nuclear magnetic resonance-based molecular structure analysis

Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for molecular structure analysis, and spectral artificial intelligence offers great potential for its rapid and automated interpretation. However, the scarcity of experimental NMR datasets has constrained deep learning in this domain to narrow, task-specific applications that lack broad generalization. Here, we introduce UltraNMR, a large-scale foundation model for NMR that leverages the intrinsic properties of NMR spectra to learn generalizable spectral representations. We collected 158 million paired simulated $^{1}$H and $^{13}$C NMR spectra to train UltraNMR, employing multiple domain-specific pre-training objectives. UltraNMR captures both intra-spectral and inter-spectral dependencies, enabling seamless simulation-to-real adaptation. We demonstrate that adapting UltraNMR to a range of molecular structure analysis tasks on experimental NMR spectra consistently yields state-of-the-art performance and clearly outperforms UltraNMR variants trained directly on downstream data without simulation pre-training. We also construct a large-scale NMR spectral vector library by encoding simulated NMR spectra using UltraNMR, covering 94 million unique molecules and enabling effective structure-aware retrieval. In real-world applications, UltraNMR facilitates the structural elucidation of two previously unknown natural products from Chinese herbal medicines recorded in the Chinese Pharmacopoeia. These results suggest that large-scale simulation pre-training can effectively bridge the simulation-to-real gap, enabling robust and generalizable molecular structure analysis of real-world NMR spectra.

RadioFormer3D: Weakly Supervised 3D Radio Map Estimation in Low-Altitude Airspace via Generative Modeling

With the emergence of wireless applications in three-dimensional environments, such as the low-altitude airspace and 3D heterogeneous networks, radio map estimation is increasingly required to characterize signal propagation across both horizontal and vertical dimensions. However, extending radio map estimation from 2D to 3D remains challenging due to increased spatial sparsity and limited supervision across continuous altitudes. In this paper, we propose \textbf{\textit{RadioFormer3D}}, a specialized model for volumetric spectrum reconstruction under weak supervision. Building on the dual-stream, multi-granularity fusion architecture of \textit{RadioFormer}, \textit{RadioFormer3D} introduces a Fourier-based sampling encoder and a volumetric decoder to efficiently process sparse measurements in 3D space. To alleviate the lack of vertical supervision, we propose the \textbf{\textit{Joint Spectrum Integrity Loss}}, which integrates volume-level pseudo-label supervision, map-level geometry-aware radio rendering, and pixel-level localized constraints within a unified optimization scheme. This design enables the model to capture complex vertical structural relationships more effectively under sparse supervision. Extensive experiments across several radio map datasets show that \textit{RadioFormer3D} achieves superior overall performance compared to representative existing methods. In particular, it demonstrates improved reconstruction quality at unlabeled altitudes while maintaining a favorable trade-off between accuracy and inference efficiency, positioning it as a highly promising solution for future 3D environment-aware wireless networks.

Bridging the Sampling Distribution Shift in Radio Map Estimation: A Trajectory-Aware Paradigm

Learning-based radio map estimation (RME) plays a critical role in UAV-assisted wireless sensing, enabling tasks such as coverage prediction and network optimization. Most current methods assume an independently and identically distributed (i.i.d.) training and testing setting based on random sampling. However, practical UAV measurements are collected sequentially along feasible trajectories, resulting in highly structured and spatially correlated patterns. This mismatch introduces a sampling distribution shift that increases the intrinsic difficulty of spatial field recovery and compromises the generalization of models trained under i.i.d. assumptions. To mitigate this issue, we propose a trajectory-aware training paradigm based on Stochastic-Triggered Trajectory-Based Sampling (ST-TBS), which preserves trajectory continuity while introducing sampling variability. Moreover, from a statistical perspective, we show that trajectory-based sampling reduces spatial diversity and increases information redundancy compared to random sampling. Extensive experiments on the RadioMapSeer and SpectrumNet datasets demonstrate that models trained with random sampling suffer significant performance degradation under trajectory-based observations, with RMSE increasing from 0.0391 to 0.2632 on SpectrumNet. Conversely, our proposed ST-TBS method effectively reduces the RMSE to 0.0571. These results highlight the necessity of aligning training and deployment sampling distributions for reliable RME.

AGPO: Asymmetric Group Policy Optimization for Verifiable Reasoning and Search Ads Relevance at JD

Reinforcement Learning with Verifiable Rewards (RLVR) has demonstrated notable success in enhancing the reasoning performance of large language models (LLMs). However, recent studies reveal that while current RLVR methods improve sampling efficiency towards correct paths, they do not elicit fundamentally new reasoning patterns. Instead, the reasoning capability boundary of trained models often narrows compared to their base models, with base models achieving higher coverage at large sample sizes. In this work, we propose Asymmetric Group Policy Optimization (AGPO) to counteract this boundary shrinkage. AGPO adopts a negative-dominant reinforcement strategy to suppress incorrect reasoning paths, maintaining the base model's exploration capacity. For positive reinforcement, AGPO adopts a group advantage mechanism, which scales positive updates based on intra-group variance, allowing the model to focus on rare correct paths while suppressing updates from trivial paths. Our experiments on five mathematical benchmarks demonstrate that AGPO achieves state-of-the-art accuracy while consistently improving pass@$k$ performance at scale. In a large-scale industrial application for search ads relevance optimization, AGPO effectively enhances the quality of the data annotation, leading to substantial performance gains in downstream student models.

Sparse Tokens Suffice: Jailbreaking Audio Language Models via Token-Aware Gradient Optimization

Jailbreak attacks on audio language models (ALMs) optimize audio perturbations to elicit unsafe generations, and they typically update the entire waveform densely throughout optimization. In this work, we investigate the necessity of such dense optimization by analyzing the structure of token-aligned gradients in ALMs. We find that gradient energy is highly non-uniform across audio tokens, indicating that only a small subset of token-aligned audio regions dominates the optimization signal. Motivated by this observation, we propose Token-Aware Gradient Optimization (TAGO), which enables sparse jailbreak optimization by retaining only waveform gradients aligned with audio tokens that have high gradient energy, while masking the remaining gradients at each iteration. Across three ALMs, TAGO outperforms baselines, and substantial sparsification preserves strong attack success rates (e.g. on Qwen3-Omni, $\mathrm{ASR}_{l}$ remains at 86% with a token retention ratio of 0.25, compared to 87% with full token retention). These results demonstrate that dense waveform updates are largely redundant, and we advocate that future audio jailbreak and safety alignment research should further leverage this heterogeneous token-level gradient structure.

EA-Agent: A Structured Multi-Step Reasoning Agent for Entity Alignment

Entity alignment (EA) aims to identify entities across different knowledge graphs (KGs) that refer to the same real-world object and plays a critical role in knowledge fusion and integration. Traditional EA methods mainly rely on knowledge representation learning, but their performance is often limited under noisy or sparsely supervised scenarios. Recently, large language models (LLMs) have been introduced to EA and achieved notable improvements by leveraging rich semantic knowledge. However, existing LLM-based EA approaches typically treat LLMs as black-box decision makers, resulting in limited interpretability, and the direct use of large-scale triples substantially increases inference cost. To address these challenges, we propose \textbf{EA-Agent}, a reasoning-driven agent for EA. EA-Agent formulates EA as a structured reasoning process with multi-step planning and execution, enabling interpretable alignment decisions. Within this process, it introduces attribute and relation triple selectors to filter redundant triples before feeding them into the LLM, effectively addressing efficiency challenges. Experimental results on three benchmark datasets demonstrate that EA-Agent consistently outperforms existing EA methods and achieves state-of-the-art performance. The source code is available at https://github.com/YXNan0110/EA-Agent.

Multi-Agent Pathfinding with Non-Unit Integer Edge Costs via Enhanced Conflict-Based Search and Graph Discretization

Multi-Agent Pathfinding (MAPF) plays a critical role in various domains. Traditional MAPF methods typically assume unit edge costs and single-timestep actions, which limit their applicability to real-world scenarios. MAPFR extends MAPF to handle non-unit costs with real-valued edge costs and continuous-time actions, but its geometric collision model leads to an unbounded state space that compromises solver efficiency. In this paper, we propose MAPFZ, a novel MAPF variant on graphs with non-unit integer costs that preserves a finite state space while offering improved realism over classical MAPF. To solve MAPFZ efficiently, we develop CBS-NIC, an enhanced Conflict-Based Search framework incorporating time-interval-based conflict detection and an improved Safe Interval Path Planning (SIPP) algorithm. Additionally, we propose Bayesian Optimization for Graph Design (BOGD), a discretization method for non-unit edge costs that balances efficiency and accuracy with a sub-linear regret bound. Extensive experiments demonstrate that our approach outperforms state-of-the-art methods in runtime and success rate across diverse benchmark scenarios.

4DRaL: Bridging 4D Radar with LiDAR for Place Recognition using Knowledge Distillation

Place recognition is crucial for loop closure detection and global localization in robotics. Although mainstream algorithms typically rely on cameras and LiDAR, these sensors are susceptible to adverse weather conditions. Fortunately, the recently developed 4D millimeter-wave radar (4D radar) offers a promising solution for all-weather place recognition. However, the inherent noise and sparsity in 4D radar data significantly limit its performance. Thus, in this paper, we propose a novel framework called 4DRaL that leverages knowledge distillation (KD) to enhance the place recognition performance of 4D radar. Its core is to adopt a high-performance LiDAR-to-LiDAR (L2L) place recognition model as a teacher to guide the training of a 4D radar-to-4D radar (R2R) place recognition model. 4DRaL comprises three key KD modules: a local image enhancement module to handle the sparsity of raw 4D radar points, a feature distribution distillation module that ensures the student model generates more discriminative features, and a response distillation module to maintain consistency in feature space between the teacher and student models. More importantly, 4DRaL can also be trained for 4D radar-to-LiDAR (R2L) place recognition through different module configurations. Experimental results prove that 4DRaL achieves state-of-the-art performance in both R2R and R2L tasks regardless of normal or adverse weather.