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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
DeePAW: A universal machine learning model for orbital-fr...
Tianhao Su, Shunbo Hu, Yue Wu, Runhai Oyang, Xitao Wang, Musen L · 2026-03-19 · via cs.DB updates on arXiv.org

Developing universal machine learning models for ab initio calculations is the frontier of materials cutting edge research in the new era of artificial intelligence. Here, we present the Deep Augment Way model (DeePAW) that is a universal machine learning (ML) model for orbital-free (OF) ab initio calculations, based on the density functional theory (DFT). DeePAW is currently the best OFDFT ML model according to the three criterions, 1) covering the largest number of elements, 2) having the widest application capability to diverse crystal structures, and 3) achieving the highest prediction accuracy without further fine-tuning. These scientific merits and innovations of DeePAW are stemmed from the novel SE(3)-equivariant double massage passing neuron networks. Besides predicting electron density distributions, DeePAW predicts formation energies of crystals as well and therefore paves an efficient avenue for multiscale materials modeling beyond conventional electronic structure calculation methods.