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Block-Sphere Vector Quantization GroupAffect-4: A Multimodal Dataset of Four-Person Collaborative Interaction CogScale: Scalable Benchmark for Sequence Processing TextAlign: Preference Alignment for Text Rendering with Hierarchical Rewards LogRouter: Adaptive Two-Level LLM Routing for Log Question Answering in Big Data Systems Agentic Cost-Aware Query Planning with Knowledge Distillation for Big Data Analytics Covariance Structure and Coordinate Heterogeneity Govern Binary Quantization of Contrastive Embeddings IVF-TQ: Calibration-Free Streaming Vector Search via a Codebook-Free Residual Layer Automatic Unsupervised Ensemble Outlier Model Selection--Extended Version A Generative AI Framework for Intelligent Utility Billing CO 2 Analytics and Sustainable Resource Optimisation Towards Foundation Models for Relational Databases with Language Models and Graph Neural Networks Gaussian Relational Graph Transformer Croissant Baker: Metadata Generation for Discoverable, Governable, and Reusable ML Datasets Reducing Hallucination in Vision-Language Models via Stage-wise Preference Optimization under Distribution Shift A Horn extension of DL-Lite with NL data complexity 3D Primitives are a Spatial Language for VLMs Enabling AI-Native Mobility in 6G: A Real-World Dataset for Handover, Beam Management, and Timing Advance A CAP-like Trilemma for Large Language Models: Correctness, Non-bias, and Utility under Semantic Underdetermination EpiCastBench: Datasets and Benchmarks for Multivariate Epidemic Forecasting FERMI: Exploiting Relations for Membership Inference Against Tabular Diffusion Models Toward Multi-Database Query Reasoning for Text2Cypher Autonomous FAIR Digital Objects: From Passive Assertions to Active Knowledge HOME-KGQA: A Benchmark Dataset for Multimodal Knowledge Graph Question Answering on Household Daily Activities Detect, Localize, and Explain: Interactive Hierarchical Log Anomaly Analytics with LLM Augmentation Open Ontologies: Tool-Augmented Ontology Engineering with Stable Matching Alignment Machine Learning-Based Pre-Test Risk Stratification for PCR-Confirmed Chlamydia Using Patient-Reported Data and Urine Biomarkers Reconciling Consistency-Based Diagnosis with Actual-Causality-Based Explanations PrepBench: How Far Are We from Natural-Language-Driven Data Preparation? Anatomy of a Query: W5H Dimensions and FAR Patterns for Text-to-SQL Evaluation Building informative materials datasets beyond targeted objectives
NMRGym: A Comprehensive Benchmark for Nuclear Magnetic Re...
Zheng Fang, Chen Yang, Hai-tao Yu, Haoming Luo, Haitao He, Jiaqi · 2026-01-22 · via cs.DB updates on arXiv.org

Nuclear Magnetic Resonance (NMR) spectroscopy is the cornerstone of small-molecule structure elucidation. While deep learning has demonstrated significant potential in automating structure elucidation and spectral simulation, current progress is severely impeded by the reliance on synthetic datasets, which introduces significant domain shifts when applied to real-world experimental spectra. Furthermore, the lack of standardized evaluation protocols and rigorous data splitting strategies frequently leads to unfair comparisons and data leakage. To address these challenges, we introduce \textbf{NMRGym}, the largest and most comprehensive standardized dataset and benchmark derived from high-quality experimental NMR data to date. Comprising \textbf{269,999} unique molecules paired with high-fidelity $^1$H and $^{13}$C spectra, NMRGym bridges the critical gap between synthetic approximations and real-world diversity. We implement a strict quality control pipeline and unify data formats to ensure fair comparison. To strictly prevent data leakage, we enforce a scaffold-based split. Additionally, we provide fine-grained peak-atom level annotations to support future usage. Leveraging this resource, we establish a comprehensive evaluation suite covering diverse downstream tasks, including structure elucidation, functional group prediction from NMR, toxicity prediction from NMR, and spectral simulation, benchmarking representative state-of-the-art methodologies. Finally, we release an open-source leadboard with an automated leaderboard to foster community collaboration and standardize future research. The dataset, benchmark and leaderboard are publicly available at \textcolor{blue}{https://AIMS-Lab-HKUSTGZ.github.io/NMRGym/}.