Surrogate Modeling Toolbox
machine-learning derivative sampling predictive-modeling surrogate-models mixture-of-experts multi-fidelity
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- Jupyter Notebook
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surrogate-models
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🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
molecular-dynamics density-functional-theory computational-chemistry scientific-computing drug-discovery quantum-chemistry awesome-list materials-informatics condensed-matter electronic-structure surrogate-models atomistic-machine-learning interatomic-potentials scientific-machine-learning materials-discovery computational-materials-science best-of-list ai4science
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A Large-Scale Multimodal Car Dataset with Computational Fluid Dynamics Simulations and Deep Learning Benchmarks
deep-neural-networks deep-learning data-driven cfd openfoam fluid-dynamics meshes computational-fluid-dynamics fluid-simulation 3d-geometry aerodynamics surrogate-modelling surrogate-models graph-neural-networks dgcnn large-scale-dataset parametric-design generative-ai car-design drivaer
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- Python
Surrogate modeling and optimization for scientific machine learning (SciML)
optimization julia automatic-differentiation high-performance-computing differential-equations surrogate surrogate-models surrogate-based-optimization surrogates scientific-machine-learning sciml
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- Julia
Surrogate Optimization Toolbox for Python
asynchronous optimization global-optimization black-box-optimization gaussian-processes bayesian-optimization radial-basis-function global-optimization-algorithms surrogate-models surrogate-based-optimization
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- Jupyter Notebook
Efficient global optimization toolbox in Rust: bayesian optimization, mixture of gaussian processes, sampling methods
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- Rust
Applications of PINOs
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- Jupyter Notebook
Encoding physics to learn reaction-diffusion processes
finite-difference physics-simulation pde surrogate-models scientific-machine-learning equation-discovery physics-encoded-learning
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- Python
[Neurips 2024] A benchmark suite for autoregressive neural emulation of PDEs. (≥46 PDEs in 1D, 2D, 3D; Differentiable Physics; Unrolled Training; Rollout Metrics)
benchmark deep-learning pde surrogate-models autoregressive-neural-networks differentiable-physics neural-emulation unrolled-training
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- Python
Sandia Uncertainty Quantification Toolkit
uncertainty bayesian-inference mcmc uncertainty-quantification uq uncertainty-estimation uncertainty-propagation mcmc-sampler surrogate-models mcmc-methods snl-science-libs snl-data-analysis scr-1380
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- Fortran
A foundation model to learn multiple physical systems at once
pytorch transformer machinelearning surrogate-models physics-informed-neural-networks foundation-models foundation-model
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- Python
3D CNN to predict single-phase flow velocity fields
machine-learning tensorflow gpu keras cnn neural-networks convolutional-neural-networks convolutional-neural-network 3d lattice-boltzmann keras-tensorflow lbm permeability single-phase surrogate-models 3d-images porous-media-flow digital-rockphysics digital-rocks poreflow-net
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- Python
A framework based on the tensor train decomposition for working with multivariate functions and multidimensional arrays
tensor-decomposition approximation-algorithms low-rank-approximation tensor-train surrogate-modelling surrogate-models tensor-decomposition-algorithms tensor-trains
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- Python
linear and non-linear solvers, time integration, roms
c-plus-plus machine-learning linear-algebra generic-programming high-performance-computing dynamical-systems nonlinear-dynamics uq kokkos trilinos surrogate-models cpp-concepts reduced-order-models petrov-galerkin snl-applications snl-data-analysis snl-science
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- C++
Python interface to automatically formulate Machine Learning models into Mixed-Integer Programs
python machine-learning optimization sklearn keras pytorch artificial-intelligence neural-networks xgboost lightgbm decision-trees mixed-integer-programming mathematical-programming surrogate-models mixed-integer-optimization
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- Python
Dimension reduced surrogate construction for parametric PDE maps
deep-learning neural-networks dimensionality-reduction reduced-basis dimension-reduction proper-orthogonal-decomposition surrogate-models reduced-order-surrogate-model active-subspace karhunen-loeve reduced-order-modeling parametric-pde parametric-pdes
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- Python
An easy to use interface to gravitational wave surrogate models
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- Jupyter Notebook
Multi-fidelity Generative Deep Learning Turbulent Flows
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- Python
[ESWA] NeuroXAI: Adaptive, Robust, Explainable Surrogate Framework for Determination of Channel Importance in EEG Application
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- Python
Efficient Multiscale Topology Optimization
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- MATLAB
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