Tutorials

Computational Chemistry

Examples of comp chem functions in MRL

• Structure Enumeration

• Templates (Beginner)

• Templates (Intermediate)

• Templates (Advanced)

• Dataset Construction

• Combichem

• Model-Assisted Combichem

Generative Models

Examples of setting up and training generative models

• LSTM Language Models

• Conditional LSTM Language Models

• VAE Models

• Deep Drug Decoder

RL Training

RL training tutorials

• RL Fit Cycle Overview

• Active Learning Basics

Workflows

Basic workflows

• Model Optimization

• Prior Optimization

• Latent Vector Optimization

• Contrastive Optimization

Small Molecules

• QED Optimization

• Penalized LogP Optimization

• Multiprameter Property Optimization

• Affinity Optimization

• Affinity Optimization with Active Learning

• R-Group Optimization

• Linker Optimization

• MolDQN

Proteins

• Antimicrobial Peptide Design

• AAV Capsid Design

Polymers

• Polymer SA Score Optimization

• Polymer Band Gap Optimization

DNA

• Promoter Design