Generative Models

Computational Drug Discovery Part 5 (Subpart 2/3): Generative Models for De Novo Drug Design - Diffusion Models

From prediction to creation (Subpart 2/3): Understanding diffusion models for molecular generation, with detailed implementation of torsional diffusion for 3D conformation generation.

Computational Drug Discovery Part 5 (Part 3/3): Generative Models for De Novo Drug Design - Transformers

From prediction to creation (Part 3/3): : how AI generates novel drug molecules optimized for multiple objectives using autoregressive transformer architectures.

Computational Drug Discovery Part 5 (Subpart 1/3): Generative Models for De Novo Drug Design - VAE and GAN

From prediction to creation (Subpart 1/3): A quick intro to how AI generates novel drug molecules optimized for multiple objectives using VAE and GAN model architectures.