Tag: Machine Learning

7 entries

Complete Neural Electronic Initialization Accelerates Materials DFT

Materials
Presents the first complete machine learning method for accelerating plane-wave DFT in materials under the PAW formalism, formalizing seven criteria that a Complete Neural Electronic Initializer must satisfy and addressing two missing structure-dependent components: augmentation occupancies and spin initialization.
See LICENSE file Density Functional TheoryMachine LearningMaterials Science

Science Materials Dataset

Materials
A materials science dataset hosted on HuggingFace, supporting machine learning and materials science cross-disciplinary research, containing relevant domain training or evaluation samples.
See LICENSE file Materials ScienceDatasetMachine Learning

PDEBench

PDE Benchmark / Multi-Equation
Large-scale PDE benchmark covering heat, advection-diffusion and fluid dynamics - supports fair comparison of data-driven and physics-informed methods.
MIT License BenchmarkPDECFD

DMD-Neural-Operator

Scientific Computing
A scientific computing model on HuggingFace that integrates Dynamic Mode Decomposition with Neural Operator for scientific data modeling and prediction tasks.
mit Dynamic Mode DecompositionNeural OperatorScientific Computing

Materials Sciences Demo Dataset

Materials
A materials science demonstration dataset hosted on HuggingFace under the SciFy account, showcasing data organization and access patterns for materials science applications.
See LICENSE file Materials ScienceDatasetHuggingFace

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