Predicting Equilibrium Distributions for Molecular Systems with Deep Learning
Valence Labs via YouTube
Overview
Syllabus
- Intro
- Obtaining Distribution: Traditional Methods
- Using AI to Accelerate Sampling
- Diffusion Models
- Distributional Graphormer: Capabilities
- Equivariant Graphormer
- Training From Energy Function & Simulation Data
- Protein Conformation Sampling
- Sampling Metastables
- Conformation Transition Pathway Prediction
- Protein-Ligand Binding Sampling
- Catalyst Absorption Sampling
- Density Estimation
- Inverse Design
- Q+A
Taught by
Valence Labs