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

More talks

Bertil Hatt - How to think about your career in Data science | PyData Global 2023

Hiring in crypto

Vladimir Osin - Taming the Machine: Basics of ML Models Training and Inference Optimization

Anniversary Edition of The Pragmatic Programmer • Dave Thomas & Andy Hunt

I Can't Believe It's Not Real Data! An Introduction into Synthetic Data with Mason Egger - DCUS 2022

Vincent D. Warmerdam - Active Teaching, Human Learning

Do You Have What it Takes to Bootstrap?

Zero Trust Security for your APIs - Akshata Sawant