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NVIDIA PhysicsNeMo Framework

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NVIDIA PhysicsNeMo Framework - Home NVIDIA PhysicsNeMo Framework - Home

NVIDIA PhysicsNeMo Framework
  • Blog
  • Developer Blog

Table of Contents

PhysicsNeMo Framework

  • Overview

Getting Started

  • System Requirements
  • Installation

User Guide

  • Training Recipe
  • Model Architectures
  • PhysicsNeMo Distributed
    • Domain Parallelism
      • Domain Parallelism and Shard Tensor
      • Implementing New Layers for ShardTensor
      • Domain Decomposition, ShardTensor, and FSDP Tutorial
  • Physics-guided
  • Performance
    • Profiling
    • Torch Compile and External Kernels
    • GPU Optimized Layers and Functions
  • Data Curation
  • Model Evaluation and Inference
  • Symbolic Abstractions
    • Introductory Example
  • Active Learning
  • Guardrails

Examples

  • PhysicsNeMo Examples Catalog

Library Documentation

  • PhysicsNeMo
    • API Reference
      • PhysicsNeMo Models
        • PhysicsNeMo Modules
        • Fully Connected Network
        • Fourier Neural Operators
        • Graph Neural Networks
        • Convolutional Networks
        • Recurrent Neural Networks
        • Operator Models
        • Diffusion UNets
        • Diffusion Transformer (DiT)
        • Transolver
        • Weather / Climate Models
      • PhysicsNeMo Mesh
        • Mesh
        • I/O
        • Discrete Calculus
        • Curvature
        • Geometry
        • Boundaries and Topology
        • Neighbors and Adjacency
        • Spatial Queries
        • Sampling and Interpolation
        • Transformations and Projections
        • Subdivision
        • Smoothing
        • Remeshing
        • Repair
        • Validation and Quality
        • Visualization
      • PhysicsNeMo Layers
        • Activations
        • Attention and Transformers
        • Convolutional Layers
        • Embeddings
        • Fourier, FFT, and Spectral Layers
        • Fully Connected and MLP Layers
        • Normalization
        • Resampling and Interpolation
        • Regularization
        • Specialized Layers
        • Graph and Geometry Layers
      • PhysicsNeMo Functionals
        • Neighbor Functionals
        • Geometry Functionals
        • FFT Functionals
        • Regularization and Parameterization Functionals
        • Interpolation Functionals
      • PhysicsNeMo Active Learning
      • PhysicsNeMo Core
      • PhysicsNeMo Datapipes
        • Built-in Readers
        • Built-in Transforms
        • Benchmark Datapipes
        • Weather and Climate Datapipes
        • Graph Neural Network Datapipes
        • CAE Datapipes
      • PhysicsNeMo Diffusion
        • Introduction
        • Model Backbones
        • Noise Schedulers
        • Preconditioners
        • Metrics and Losses
        • Samplers and Solvers
        • Multi-Diffusion
        • Utilities
      • PhysicsNeMo Distributed
      • PhysicsNeMo domain_parallel
      • PhysicsNeMo Metrics
      • PhysicsNeMo NN
      • PhysicsNeMo Optim
      • PhysicsNeMo Utils
    • Examples
      • Introductory Examples
        • Fourier Neural Operator for Darcy Flow
        • Physics Guided models for Darcy flow
        • Lid Driven Cavity Flow using Purely Physics Driven Neural Networks (PINNs)
        • MeshGraphNet for transient vortex shedding
        • Adaptive Fourier Neural Operator (AFNO) for weather forecasting
        • MeshGraphNet with Lagrangian mesh
        • Learning the flow field of Stokes flow
      • CFD Examples
        • MeshGraphNet for transient vortex shedding
        • AeroGraphNet for external aerodynamic evaluation
        • DoMINO: Decomposable Multi-scale Iterative Neural Operator for External Aerodynamics
        • Factorized Implicit Global Convolution Network
        • XAeroNet: Scalable Neural Models for External Aerodynamics
        • RNN for transient 2D Navier Stokes flow
        • RNN for transient 3D Gray Scott system
        • MeshGraphNet with Lagrangian mesh
        • Nested Fourier Neural Operator for Darcy Flow
        • Physics Guided models for Darcy flow
        • Learning the flow field of Stokes flow
        • Shallow Water Equations - Distributed GraphCast
        • Temporal attention model in Mesh-Reduced space for transient vortex shedding
        • Transolver for Darcy Flow
        • Diffusion-based-Fluid-Super-resolution
        • Thermal and airflow surrogate model for Datacenter design
        • DoMINO-Automotive-Aero NIM Fine-tuning
      • Weather and Climate Examples
        • ERA5 Data Downloader and Converter
        • GraphCast for weather forecasting
        • Adaptive Fourier Neural Operator (AFNO) for weather forecasting
        • Deep Learning Weather Prediction (DLWP) model for weather forecasting
        • Deep Learning Weather Prediction (DLWP-HEALPIX) model for weather forecasting
        • Diagnostic models in PhysicsNeMo (precipitation)
        • Unified Recipe for Training Global Weather Forecasting Models
        • Generative Correction Diffusion Model (CorrDiff) for Km-scale Atmospheric Downscaling
        • StormCast: Kilometer-Scale Convection Allowing Model Emulation using Generative Diffusion Modeling
        • Earth-2 Temporal Interpolation Model
      • Healthcare Examples
        • MeshGraphNet for Reduced-Order cardiovascular simulations
        • Fourier Neural Operator for Brain anomaly detection
      • Additive Manufacturing Examples
        • Virtual Foundary GraphNet
      • Molecular Dynamics Examples
        • Molecular Dynamics using GNNs
      • Geophysics Examples
        • Diffusion Model for Full-Waveform Inversion (FWI)
  • PhysicsNeMo Sym
    • Theory
      • Physics Informed Neural Networks (PINNs) in PhysicsNeMo Sym
      • Architectures In PhysicsNeMo Sym
      • Advanced Schemes and Tools
      • Recommended Practices in PhysicsNeMo Sym
      • Miscellaneous Concepts
    • PhysicsNeMo Sym Features
      • Geometry Modules
      • Computational Graph, Nodes and Architectures
      • Constraints
      • PhysicsNeMo Sym Configuration
      • Post Processing in PhysicsNeMo Sym
      • Performance
    • Examples
      • Introductory Example
      • 1D Wave Equation
      • 2D Seismic Wave Propagation
      • Coupled Spring Mass ODE System
      • Turbulent physics: Zero Equation Turbulence Model
      • Scalar Transport: 2D Advection Diffusion
      • Linear Elasticity
      • Inverse Problem: Finding Unknown Coefficients of a PDE
      • Darcy Flow with Fourier Neural Operator
      • Darcy Flow with Adaptive Fourier Neural Operator
      • Darcy Flow with Physics-Informed Fourier Neural Operator
      • Deep Operator Network
      • Interface Problem by Variational Method
      • STL Geometry: Blood Flow in Intracranial Aneurysm
      • Moving Time Window: Taylor Green Vortex Decay
      • Electromagnetics: Frequency Domain Maxwell’s Equation
      • Fully Developed Turbulent Channel Flow
      • Turbulence Super Resolution
      • Conjugate Heat Transfer
      • Parameterized 3D Heat Sink
      • Heat Transfer with High Thermal Conductivity
      • FPGA Heat Sink with Laminar Flow
      • Industrial Heat Sink
    • API Reference
      • Fundamental API
        • PhysicsNeMo Sym
        • PhysicsNeMo Sym Constraints
        • PhysicsNeMo Sym Inferencers
        • PhysicsNeMo Sym Validators
        • PhysicsNeMo Sym Monitors
        • PhysicsNeMo Sym Loss
        • PhysicsNeMo Sym Hydra
        • PhysicsNeMo Sym Geometry
        • PhysicsNeMo Sym Equations and Utils
  • PhysicsNeMo Curator
  • PhysicsNeMo CFD
  • Earth2Studio

Resources

  • Customizing PhysicsNeMo
  • Switching from DGL to PyTorch Geometric

Releases

  • Release Notes
  • PhysicsNeMo
  • Examples
  • Molecular Dynamics Examples

Molecular Dynamics Examples#

Molecular dynamics and computational chemistry examples using PhysicsNeMo.

Examples: Molecular Dynamics

  • Molecular Dynamics using GNNs
    • Problem overview
    • Dataset
    • Model overview and architecture
    • Prerequisites
    • Getting Started
    • References

previous

Virtual Foundary GraphNet

next

Molecular Dynamics using GNNs
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