DiSE: A diffusion probabilistic model for automatic structure elucidation of organic compounds

Automatic structure elucidation is essential for self-driving laboratories as it enables the system to achieve truly autonomous. This capability closes the experimental feedback loop, ensuring that machine learning models receive reliable structure information for real-time decision-making and optimization. Herein, we present DiSE, an end-to-end diffusion-based generative model that integrates multiple spectroscopic modalities, including MS, 13C and 1H chemical shifts, HSQC, and COSY, to achieve automated yet accurate structure elucidation of organic compounds. By learning inherent correlations among spectra through data-driven approaches, DiSE achieves superior accuracy, strong generalization across chemically diverse datasets, and robustness to experimental data despite being trained on calculated spectra. DiSE thus represents a significant advance toward fully automated structure elucidation, with broad potential in natural product research, drug discovery, and self-driving laboratories.

NTIRE 2025 Image Shadow Removal Challenge Report

This work examines the findings of the NTIRE 2025 Shadow Removal Challenge. A total of 306 participants have registered, with 17 teams successfully submitting their solutions during the final evaluation phase. Following the last two editions, this challenge had two evaluation tracks: one focusing on reconstruction fidelity and the other on visual perception through a user study. Both tracks were evaluated with images from the WSRD+ dataset, simulating interactions between self- and cast-shadows with a large number of diverse objects, textures, and materials.

GGBall: Graph Generative Model on Poincaré Ball

Generating graphs with hierarchical structures remains a fundamental challenge due to the limitations of Euclidean geometry in capturing exponential complexity. Here we introduce \textbf{GGBall}, a novel hyperbolic framework for graph generation that integrates geometric inductive biases with modern generative paradigms. GGBall combines a Hyperbolic Vector-Quantized Autoencoder (HVQVAE) with a Riemannian flow matching prior defined via closed-form geodesics. This design enables flow-based priors to model complex latent distributions, while vector quantization helps preserve the curvature-aware structure of the hyperbolic space. We further develop a suite of hyperbolic GNN and Transformer layers that operate entirely within the manifold, ensuring stability and scalability. Empirically, our model reduces degree MMD by over 75\% on Community-Small and over 40\% on Ego-Small compared to state-of-the-art baselines, demonstrating an improved ability to preserve topological hierarchies. These results highlight the potential of hyperbolic geometry as a powerful foundation for the generative modeling of complex, structured, and hierarchical data domains. Our code is available at \href{https://github.com/AI4Science-WestlakeU/GGBall}{here}.

ProDiff: Prototype-Guided Diffusion for Minimal Information Trajectory Imputation

Trajectory data is crucial for various applications but often suffers from incompleteness due to device limitations and diverse collection scenarios. Existing imputation methods rely on sparse trajectory or travel information, such as velocity, to infer missing points. However, these approaches assume that sparse trajectories retain essential behavioral patterns, which place significant demands on data acquisition and overlook the potential of large-scale human trajectory embeddings. To address this, we propose ProDiff, a trajectory imputation framework that uses only two endpoints as minimal information. It integrates prototype learning to embed human movement patterns and a denoising diffusion probabilistic model for robust spatiotemporal reconstruction. Joint training with a tailored loss function ensures effective imputation. ProDiff outperforms state-of-the-art methods, improving accuracy by 6.28\% on FourSquare and 2.52\% on WuXi. Further analysis shows a 0.927 correlation between generated and real trajectories, demonstrating the effectiveness of our approach.

EL4NER: Ensemble Learning for Named Entity Recognition via Multiple Small-Parameter Large Language Models

In-Context Learning (ICL) technique based on Large Language Models (LLMs) has gained prominence in Named Entity Recognition (NER) tasks for its lower computing resource consumption, less manual labeling overhead, and stronger generalizability. Nevertheless, most ICL-based NER methods depend on large-parameter LLMs: the open-source models demand substantial computational resources for deployment and inference, while the closed-source ones incur high API costs, raise data-privacy concerns, and hinder community collaboration. To address this question, we propose an Ensemble Learning Method for Named Entity Recognition (EL4NER), which aims at aggregating the ICL outputs of multiple open-source, small-parameter LLMs to enhance overall performance in NER tasks at less deployment and inference cost. Specifically, our method comprises three key components. First, we design a task decomposition-based pipeline that facilitates deep, multi-stage ensemble learning. Second, we introduce a novel span-level sentence similarity algorithm to establish an ICL demonstration retrieval mechanism better suited for NER tasks. Third, we incorporate a self-validation mechanism to mitigate the noise introduced during the ensemble process. We evaluated EL4NER on multiple widely adopted NER datasets from diverse domains. Our experimental results indicate that EL4NER surpasses most closed-source, large-parameter LLM-based methods at a lower parameter cost and even attains state-of-the-art (SOTA) performance among ICL-based methods on certain datasets. These results show the parameter efficiency of EL4NER and underscore the feasibility of employing open-source, small-parameter LLMs within the ICL paradigm for NER tasks.

How Does Sequence Modeling Architecture Influence Base Capabilities of Pre-trained Language Models? Exploring Key Architecture Design Principles to Avoid Base Capabilities Degradation

Pre-trained language models represented by the Transformer have been proven to possess strong base capabilities, and the representative self-attention mechanism in the Transformer has become a classic in sequence modeling architectures. Different from the work of proposing sequence modeling architecture to improve the efficiency of attention mechanism, this work focuses on the impact of sequence modeling architectures on base capabilities. Specifically, our concern is: How exactly do sequence modeling architectures affect the base capabilities of pre-trained language models? In this work, we first point out that the mixed domain pre-training setting commonly adopted in existing architecture design works fails to adequately reveal the differences in base capabilities among various architectures. To address this, we propose a limited domain pre-training setting with out-of-distribution testing, which successfully uncovers significant differences in base capabilities among architectures at an early stage. Next, we analyze the base capabilities of stateful sequence modeling architectures, and find that they exhibit significant degradation in base capabilities compared to the Transformer. Then, through a series of architecture component analysis, we summarize a key architecture design principle: A sequence modeling architecture need possess full-sequence arbitrary selection capability to avoid degradation in base capabilities. Finally, we empirically validate this principle using an extremely simple Top-1 element selection architecture and further generalize it to a more practical Top-1 chunk selection architecture. Experimental results demonstrate our proposed sequence modeling architecture design principle and suggest that our work can serve as a valuable reference for future architecture improvements and novel designs.

Psychology-driven LLM Agents for Explainable Panic Prediction on Social Media during Sudden Disaster Events

During sudden disaster events, accurately predicting public panic sentiment on social media is crucial for proactive governance and crisis management. Current efforts on this problem face three main challenges: lack of finely annotated data hinders emotion prediction studies, unmodeled risk perception causes prediction inaccuracies, and insufficient interpretability of panic formation mechanisms. We address these issues by proposing a Psychology-driven generative Agent framework (PsychoAgent) for explainable panic prediction based on emotion arousal theory. Specifically, we first construct a fine-grained open panic emotion dataset (namely COPE) via human-large language models (LLMs) collaboration to mitigate semantic bias. Then, we develop a framework integrating cross-domain heterogeneous data grounded in psychological mechanisms to model risk perception and cognitive differences in emotion generation. To enhance interpretability, we design an LLM-based role-playing agent that simulates individual psychological chains through dedicatedly designed prompts. Experimental results on our annotated dataset show that PsychoAgent improves panic emotion prediction performance by 12.6% to 21.7% compared to baseline models. Furthermore, the explainability and generalization of our approach is validated. Crucially, this represents a paradigm shift from opaque "data-driven fitting" to transparent "role-based simulation with mechanistic interpretation" for panic emotion prediction during emergencies. Our implementation is publicly available at: https://anonymous.4open.science/r/PsychoAgent-19DD.

NTIRE 2025 Challenge on Efficient Burst HDR and Restoration: Datasets, Methods, and Results

This paper reviews the NTIRE 2025 Efficient Burst HDR and Restoration Challenge, which aims to advance efficient multi-frame high dynamic range (HDR) and restoration techniques. The challenge is based on a novel RAW multi-frame fusion dataset, comprising nine noisy and misaligned RAW frames with various exposure levels per scene. Participants were tasked with developing solutions capable of effectively fusing these frames while adhering to strict efficiency constraints: fewer than 30 million model parameters and a computational budget under 4.0 trillion FLOPs. A total of 217 participants registered, with six teams finally submitting valid solutions. The top-performing approach achieved a PSNR of 43.22 dB, showcasing the potential of novel methods in this domain. This paper provides a comprehensive overview of the challenge, compares the proposed solutions, and serves as a valuable reference for researchers and practitioners in efficient burst HDR and restoration.

Learning Joint ID-Textual Representation for ID-Preserving Image Synthesis

We propose a novel framework for ID-preserving generation using a multi-modal encoding strategy rather than injecting identity features via adapters into pre-trained models. Our method treats identity and text as a unified conditioning input. To achieve this, we introduce FaceCLIP, a multi-modal encoder that learns a joint embedding space for both identity and textual semantics. Given a reference face and a text prompt, FaceCLIP produces a unified representation that encodes both identity and text, which conditions a base diffusion model to generate images that are identity-consistent and text-aligned. We also present a multi-modal alignment algorithm to train FaceCLIP, using a loss that aligns its joint representation with face, text, and image embedding spaces. We then build FaceCLIP-SDXL, an ID-preserving image synthesis pipeline by integrating FaceCLIP with Stable Diffusion XL (SDXL). Compared to prior methods, FaceCLIP-SDXL enables photorealistic portrait generation with better identity preservation and textual relevance. Extensive experiments demonstrate its quantitative and qualitative superiority.

NTIRE 2025 Challenge on Event-Based Image Deblurring: Methods and Results

This paper presents an overview of NTIRE 2025 the First Challenge on Event-Based Image Deblurring, detailing the proposed methodologies and corresponding results. The primary goal of the challenge is to design an event-based method that achieves high-quality image deblurring, with performance quantitatively assessed using Peak Signal-to-Noise Ratio (PSNR). Notably, there are no restrictions on computational complexity or model size. The task focuses on leveraging both events and images as inputs for single-image deblurring. A total of 199 participants registered, among whom 15 teams successfully submitted valid results, offering valuable insights into the current state of event-based image deblurring. We anticipate that this challenge will drive further advancements in event-based vision research.