Yuanqinq Wang- To brew, distill, & mix force fields with balanced briskness, smoothness, & intricacy

Learn how Espeloma generates force fields with balanced briskness, smoothness, and intricacy outperforming traditional legacy force fields in accuracy and speed.

Key takeaways
  • The force field is a parametrized mapping from geometry to energy.
  • Traditional MM models have limitations, such as weird geometries and slow simulation times.
  • Espeloma is a framework that combines machine learning and graph neural networks to generate force fields.
  • Espeloma uses a neural network to fit a force field to experimental data or QM data.
  • The framework uses a GNN to learn a representation of the molecular structure and then uses a message passing algorithm to optimize the force field parameters.
  • The framework can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma uses a GNN to learn a representation of the molecular structure and then uses a message passing algorithm to optimize the force field parameters.
  • The framework can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields for different molecules and systems.
  • Espeloma can be used to generate properties of molecules, such as energies and forces.
  • Espeloma can outperform traditional legacy force fields in terms of accuracy and speed.
  • The framework is extensible and can be used to generate new force fields

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