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# DIVE Lab at TAMU Welcome to the Hugging Face organization for the DIVE Lab at Texas A&M University. We strive to seek synergies between foundational and use-inspired themes. Our foundational research centers on developing innovative models and algorithms in the fields of machine learning, geometric deep learning, language models and agents. Our use-inspired research aims at tackling challenges in various scientific and engineering disciplines, including physics-informed modeling and simulations, biology, drug discovery, quantum physics and chemistry, materials science, molecular dynamics and simulation, fluid dynamics, and partial differential equations, among others. --- The datasets/benchmarks available in our Hugging Face repository are described below: **Sys2Bench** Sys2bench is a benchmark designed to evaluate Large Language Models’ reasoning and plannning abilities across arithmetic, logical, common, algorithmic reasoning and planning. Link: https://huggingface.co/datasets/divelab/Sys2Bench **ShockCast** Supersonic flow datasets from [A Two-Phase Deep Learning Framework for Adaptive Time-Stepping in High-Speed Flow Modeling](https://arxiv.org/abs/2506.07969). These datasets model a multiphase coal dust explosion and a circular blast. Link: https://huggingface.co/datasets/divelab/ShockCast **PubChemQCR** PubChemQCR is a dataset that contains the DFT relaxation trajectory of ~3.5 million small molecules, which can facilitate the development of machine learning interatomic potential (MLIP) models. Link: https://huggingface.co/datasets/divelab/PubChemQCR **OrbEvo** TDDFT dataset for time-dependent electronic wavefunction simulation from [Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory](https://arxiv.org/abs/2603.03511). Link: https://huggingface.co/datasets/divelab/OrbEvo --- All other scientific and engineering projects from our lab can be found at the following link: **Artificial Intelligence Research for Science (AIRS)**: https://github.com/divelab/AIRS/tree/main ## Connect - [GitHub](https://github.com/divelab) - [Website](http://people.tamu.edu/~sji/)