Converging Advances to Accelerate Molecular Simulation

Explore a comprehensive lecture on converging advances accelerating molecular simulation. Delve into topics like equivariant graph neural networks, Moore's law, and quantum computation. Learn about the potential applications of molecular simulation in sustainable technologies, biodegradable plastics, catalysts, fertilizers, and drug development. Discover how AI4Science is revolutionizing our understanding of matter through multi-scale scientific modeling, partial differential equations, and diffusion-based generative models. Gain insights from Max Welling on the future of molecular simulation and its impact on addressing global challenges.

- Intro
- AI4Science & Overview
- Equivariant GNNs
- Symmetries & Equivariance
- AI4Science: A Multi-Scale Scientific World
- Partial Differential Equations PDEs
- Molecules
- Simulating Molecules
- Diffusion-Based Generative Models
- Conditional Equivariant Generation
- Generating Molecules and Materials
- Concluding Remarks
- Q+A