Part IV · Generative models & frontiers

Generating molecules and proteins, closing the design loop, and capstone projects that combine the whole course. All three chapters are planned.

13 · Generative models for molecules soon

Variational autoencoders, SMILES and SELFIES language models, and diffusion and flow models, with the evaluation questions that matter for generated molecules.

14 · Generative design loops soon

Closing the loop: multi-objective optimisation, docking-guided generation, active learning and an introduction to protein design.

15 · Capstone projects soon

Open-ended projects that combine the course: a property prediction benchmark, a virtual screening campaign, a sequence function predictor, and a design loop.

See the full roadmap for how the Parts connect.